property_id
string
property_hash
string
last_modified
timestamp[us]
dataset_id
string
multiplicity
int32
software
string
method
string
energy
float64
atomic_forces
list
cauchy_stress
list
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
formation_energy
float64
adsorption_energy
float64
atomization_energy
float64
max_force_norm
float64
mean_force_norm
float64
energy_above_hull
float64
configuration_id
string
configuration_hash
string
structure_hash
string
cell
list
positions
list
pbc
list
chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
elements
list
elements_ratios
list
atomic_numbers
list
nsites
int32
nelements
int32
nperiodic_dimensions
int32
dimension_types
list
names
list
labels
list
property_metadata_path
string
configuration_metadata_path
string
hash
string
configuration_metadata
string
property_metadata
string
PO_1002306455668163796075628
10023064556681637960756280052793328321823833278996546474436585985600313298778553085703152281744056879429735935995205773683061135066573385139075705389583050
2025-04-16T21:51:46
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-22.221264
[ [ -0.05412004888057709, 0.005754750221967697, 0.14413516223430634 ], [ -0.17439454793930054, 0.33706459403038025, 0.0014309900579974055 ], [ 0.40185222029685974, -0.19486381113529205, -0.10548920184373856 ], [ -0.05132295936346054, -0.3304077982902527, -0.04321394860744476 ], [ -0.029865939170122147, 0.2901427149772644, 0.048418838530778885 ], [ -0.09440822899341583, -0.4136202335357666, 0.10254572331905365 ], [ -0.29517653584480286, -0.12098202854394913, 0.018489830195903778 ], [ 0.31616726517677307, 0.3992960751056671, -0.0683358907699585 ], [ 0.368679016828537, -0.10227464884519577, 0.01110764965415001 ], [ 0.3214682340621948, 0.6276018023490906, -0.04391469061374664 ], [ 0.1351872831583023, 0.06000697985291481, -0.10487852245569229 ], [ -0.40147048234939575, -0.39145222306251526, 0.05922754108905792 ], [ -0.285955548286438, 0.10878203064203262, 0.08072434365749359 ], [ -0.29735302925109863, 0.22800113260746002, 0.05475436896085739 ], [ -0.21948380768299103, -0.04723479971289635, 0.03457137942314148 ], [ 0.3603062033653259, -0.4556564688682556, -0.18936344981193542 ] ]
[ [ 0.8390380144119263, -0.03592099994421005, 0.23492300510406494 ], [ -0.03592099994421005, 0.6998760104179382, -0.05926400050520897 ], [ 0.23492300510406494, -0.05926400050520897, 1.2008780241012573 ] ]
true
null
null
null
null
null
0.706509
0.391429
null
CO_1661146459092866673382559
1661146459092866673382559480672921338329837776647990871125630127835101944209354964870745378513752252860615892241739602525892034632279666218745550822051404
6202012688906977339498330911977617354128369846902105139724179425262328359701216133882836257690285587462608163782185127576297101664067762939139414924542698
[ [ 6.469823837280273, 0, 0 ], [ 0, 6.469823837280273, 0 ], [ 5.117770195007324, 0, 17.059232711791992 ] ]
[ [ 5.141753196716309, 0.15456099808216095, 16.98234748840332 ], [ 6.616433143615723, 6.43999719619751, 8.51751708984375 ], [ 6.365110874176025, 3.4174818992614746, 0.11004800349473953 ], [ 6.391180992126465, 3.2877140045166016, 8.608572959899902 ], [ 8.377086639404297, 6.451106071472168, 17.00841522216797 ], [ 3.371417999267578, 0.0714149996638298, 8.445053100585938 ], [ 3.2193760871887207, 3.269134044647217, 0.0334010012447834 ], [ 3.106671094894409, 3.201030969619751, 8.598633766174316 ], [ 1.5425889492034912, 1.559046983718872, 4.2305989265441895 ], [ 8.028105735778809, 1.424860954284668, 12.778097152709961 ], [ 1.6337310075759888, 4.7739081382751465, 4.3414998054504395 ], [ 8.144344329833984, 4.798312187194824, 12.762674331665039 ], [ 4.863208770751953, 1.4954249858856201, 4.136851787567139 ], [ 4.868323802947998, 1.66799795627594, 12.772993087768555 ], [ 4.917068004608154, 4.7491841316223145, 4.21709680557251 ], [ 4.817203044891357, 4.997416973114014, 12.930054664611816 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_3_mp-601148_elastic_B222_dist03_10_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2193/MD_1280003686627844399572193.json
null
{"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1000842589399538473504930
10008425893995384735049305741010744398561433703141479784128036672103931429404881810658274327113993140760655572940753943178536279994981709947155893922320716
2025-04-16T21:09:01
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-20.489979
[ [ -0.630882203578949, 0.04883480817079544, 0.11942704766988754 ], [ -0.6959117650985718, 0.07727780193090439, 0.055200591683387756 ], [ 0.09458360075950623, -0.09662699699401855, -0.12194448709487915 ], [ -0.4932326078414917, -0.08610217273235321, -0.055546801537275314 ], [ 0.41419774293899536, 0.22003577649593353, 0.06381700932979584 ], [ 0.10460591316223145, -0.0905267670750618, 0.08885163068771362 ], [ 0.08502139896154404, -0.17526614665985107, -0.051185041666030884 ], [ 1.0637776851654053, 0.0877961814403534, -0.08830778300762177 ], [ 0.03623754903674126, -0.03285526856780052, 0.07740621268749237 ], [ 0.01409493014216423, 0.46024930477142334, -0.019932780414819717 ], [ -0.35730692744255066, 0.01987680047750473, -0.0740744099020958 ], [ -0.88283371925354, -0.4195255935192108, -0.0085569703951478 ], [ 0.17943978309631348, 0.036642059683799744, 0.05296529084444046 ], [ 0.041971318423748016, 0.398953914642334, 0.07432656735181808 ], [ 0.16886882483959198, -0.01586220972239971, -0.051882531493902206 ], [ 0.857792317867279, -0.43309128284454346, -0.060321059077978134 ] ]
[ [ 7.700220108032227, 0.058462001383304596, 0.12956500053405762 ], [ 0.058462001383304596, -25.54206085205078, -0.03942200168967247 ], [ 0.12956500053405762, -0.03942200168967247, 0.5679680109024048 ] ]
true
null
null
null
null
null
1.071041
0.473535
null
CO_2473510496705500408822037
2473510496705500408822037750477945000115700430825888270848856063750488711416005295693461616259428259407868706881180879346548499869985767065459903478523772
6073918790907668204555328966841428648510534377425764293713599375807550659329627338443502760677007334334750784339132114306363052832198192662066709652061991
[ [ 8.410771369934082, 0, 0 ], [ 0, 6.469823837280273, 0 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 0.07198300212621689, 0.08807100355625153, 16.975614547729492 ], [ 0.08411300182342529, 6.45711088180542, 8.520952224731445 ], [ 8.211282730102539, 3.4324769973754883, 0.07855100184679031 ], [ 8.403776168823242, 3.2727739810943604, 8.596924781799316 ], [ 3.1992781162261963, 6.393091201782227, 17.00058937072754 ], [ 3.3741979598999023, 0.06115899980068207, 8.459440231323242 ], [ 3.3033599853515625, 3.3205950260162354, 0.015761999413371086 ], [ 3.0620861053466797, 3.197880983352661, 8.58422565460205 ], [ 1.4971710443496704, 1.570212960243225, 4.231357097625732 ], [ 1.4163190126419067, 1.372277021408081, 12.794913291931152 ], [ 1.6423430442810059, 4.7843241691589355, 4.333171844482422 ], [ 1.7805720567703247, 4.898632049560547, 12.78248405456543 ], [ 4.919797897338867, 1.5180020332336426, 4.153109073638916 ], [ 5.003661155700684, 1.5562679767608643, 12.793624877929688 ], [ 4.916376113891602, 4.765397071838379, 4.22972297668457 ], [ 4.754171848297119, 5.070320129394531, 12.923413276672363 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_3_mp-601148_elastic_B222_dist03_0_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2193/MD_1280003686627844399572193.json
null
{"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1000872876918105490643964
10008728769181054906439642367324054628649365524631427065710887178413073850355643455361072670267321186659530643886561348713068597309989702478408157643706460
2025-04-16T21:23:51
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-22.517918
[ [ -0.0012499600416049361, 0.006254320032894611, 0.03022944927215576 ], [ -0.006740519776940346, 0.023981910198926926, 0.0000062099998103803955 ], [ 0.021961359307169914, -0.012043120339512825, 0.022700460627675056 ], [ -0.012819239869713783, -0.023817749693989754, -0.0006618199986405671 ], [ -0.0098893903195858, 0.019261449575424194, 0.027526989579200745 ], [ -0.0008331399876624346, -0.028916550800204277, 0.0030307199340313673 ], [ -0.027447359636425972, -0.014001119881868362, 0.02738169953227043 ], [ 0.021715309470891953, 0.028533579781651497, -0.0018578299786895514 ], [ 0.02500510960817337, -0.004746300168335438, 0.0002849999873433262 ], [ 0.028845179826021194, 0.051501478999853134, -0.02805406041443348 ], [ 0.015631090849637985, 0.0035103699192404747, -0.0029485300183296204 ], [ -0.027370549738407135, -0.0437474399805069, -0.023902269080281258 ], [ -0.023201800882816315, 0.0045054699294269085, 0.0017999600386247039 ], [ -0.01977049931883812, 0.028604689985513687, -0.02421466074883938 ], [ -0.018670210614800453, -0.0028229099698364735, 0.0006591799901798368 ], [ 0.034718021750450134, -0.036046139895915985, -0.03213468939065933 ] ]
[ [ -0.03385100141167641, -0.0005489999894052744, -0.07238899916410446 ], [ -0.0005489999894052744, -0.05201900005340576, -0.000506000011228025 ], [ -0.07238899916410446, -0.000506000011228025, 1.144592046737671 ] ]
true
null
null
null
null
null
0.065357
0.035395
null
CO_6563741283193129457902282
6563741283193129457902282128634963695749389526351547576863868392162032993478600552921654360918977440905072295400973882671077989417864890288717804001894389
6399885747915215306337692544372862485140242132473800274781306076328355011915864098309879671868626317346902864892137068578721210068967305161371198464219306
[ [ 6.469823837280273, 0, 0 ], [ 0, 6.469823837280273, 0 ], [ -5.117770195007324, 0, 17.059232711791992 ] ]
[ [ 1.3520859479904175, 0.0031369999051094055, 17.05661392211914 ], [ 0.004435999784618616, 6.467205047607422, 8.52945327758789 ], [ 6.464999198913574, 3.240535020828247, 0.0025080000050365925 ], [ -0.0008720000041648746, 3.2380239963531494, 8.531427383422852 ], [ -1.8814849853515625, 6.467510223388672, 17.057777404785156 ], [ 3.2384350299835205, 0.003982999827712774, 8.527387619018555 ], [ 3.236337900161743, 3.236872911453247, 0.00023200000578071922 ], [ 3.229665994644165, 3.231898069381714, 8.5314359664917 ], [ 1.613402009010315, 1.6164259910583496, 4.263914108276367 ], [ 1.6141149997711182, 1.6078050136566162, 12.794759750366211 ], [ 1.6162970066070557, 4.850335121154785, 4.266765117645264 ], [ 1.6215709447860718, 4.855047225952148, 12.793705940246582 ], [ 4.85455322265625, 1.6142359972000122, 4.261765003204346 ], [ -1.6150120496749878, 1.6159989833831787, 12.793973922729492 ], [ 4.855769157409668, 4.850028991699219, 4.263588905334473 ], [ -1.62089204788208, 4.8595499992370605, 12.79854965209961 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_3_mp-601148_elastic_B222_dist03_11_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4568/MD_2586628337417982394334568.json
null
{"materials-project-id": "mp-601148", "hash": "2586628337417982394334568822850438826118456502371822589421401478242977949049707815872833323304279177352693040309864444097903864387154520125846438988569827", "id": "MD_2586628337417982394334568"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1000132374380279426451182
10001323743802794264511825645892881470163779062385042295569902577973931099479505501014188880310690809803401886243650372362442192415612728659070817552896959
2025-04-16T19:56:42
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
41.06472
[ [ -0.07206626236438751, -0.4129313826560974, -11.298417091369629 ], [ 0.014713539741933346, 0.06867440789937973, -0.34463655948638916 ], [ 0.6085351705551147, -0.5523781776428223, -10.85452651977539 ], [ -0.018409300595521927, -0.02871702052652836, -0.33794310688972473 ], [ -0.3749545216560364, 0.3321167826652527, -11.318512916564941 ], [ -0.0073996298015117645, -0.028411800041794777, -0.33724266290664673 ], [ -0.2377873659133911, 0.2132057249546051, -11.23678970336914 ], [ 0.014522899873554707, 0.07137555629014969, -0.3452979028224945 ], [ -0.004897229839116335, -0.03622598946094513, 0.3356713056564331 ], [ 0.11758878082036972, 0.6691722869873047, 11.326769828796387 ], [ -0.023908330127596855, 0.018394259735941887, 0.32590803503990173 ], [ -0.1695123016834259, 0.2793055772781372, 11.158025741577148 ], [ -0.050563570111989975, 0.026637690141797066, 0.3456016480922699 ], [ -0.6337947249412537, -0.047503888607025146, 10.921972274780273 ], [ -0.028822600841522217, -0.049306418746709824, 0.34783658385276794 ], [ 0.349872350692749, -0.38446226716041565, 11.297857284545898 ], [ -0.007480729836970568, 0.016812199726700783, 0.3761131763458252 ], [ 0.1384911835193634, 0.6204496026039124, 11.106302261352539 ], [ 0.05576802045106888, 0.005632429849356413, 0.34644028544425964 ], [ -0.4003579616546631, 0.4019128084182739, 11.062973022460938 ], [ 0.06268499046564102, -0.007145820185542107, 0.3287733793258667 ], [ 0.30919674038887024, -0.23205327987670898, 11.193968772888184 ], [ -0.005703269969671965, 0.02092239074409008, 0.33518731594085693 ], [ 0.03473842144012451, -0.31374484300613403, 11.296746253967285 ], [ 0.4980967938899994, -0.581226110458374, -11.044185638427734 ], [ -0.04144202172756195, -0.03927898034453392, -0.33096081018447876 ], [ -0.030355200171470642, -0.6698518991470337, -11.352577209472656 ], [ 0.036095328629016876, -0.00362249999307096, -0.3269402086734772 ], [ -0.056396909058094025, 0.35875341296195984, -11.301204681396484 ], [ 0.042423490434885025, -0.008369849994778633, -0.32710349559783936 ], [ -0.08227749168872833, 0.3246895968914032, -11.030903816223145 ], [ -0.03661046177148819, -0.0330648310482502, -0.3189539313316345 ] ]
[ [ 362.4841003417969, 0.10833500325679779, -0.2590390145778656 ], [ 0.10833500325679779, 284.2825012207031, 0.9027649760246277 ], [ -0.2590399980545044, 0.9027649760246277, 104.06697082519531 ] ]
true
null
null
null
null
null
11.372363
5.764967
null
CO_1455947018564843767276726
1455947018564843767276726060968750736730234712750553480560616452217999979036559705197236314755981986571183901698356242939653907505414821326689644734506259
2871980230196617972865470614450938705083894411162995965282387954917120677902508503165247103691854570224843312855747432423802637991770204653059364709087381
[ [ 8.73091983795166, 0, 0 ], [ 0, 9.561304092407227, 0 ], [ 0, 0, 12.363030433654785 ] ]
[ [ 0.0011869999580085278, 0.006971000228077173, 12.339933395385742 ], [ 0.011096999980509281, 9.55560302734375, 8.830445289611816 ], [ 8.721535682678223, 4.793141841888428, 12.35162353515625 ], [ 8.730104446411133, 4.787769794464111, 8.83487319946289 ], [ 4.369507789611816, 9.55642318725586, 12.342529296875 ], [ 4.374497890472412, 0.009073000401258469, 8.82581901550293 ], [ 4.369703769683838, 4.78529691696167, 12.346329689025879 ], [ 4.3548431396484375, 4.774065971374512, 8.834892272949219 ], [ 8.722965240478516, 2.388150930404663, 4.414444923400879 ], [ 8.724603652954102, 2.369149923324585, 0.9022369980812073 ], [ 8.729451179504395, 7.166574954986572, 4.420831203460693 ], [ 0.010280000045895576, 7.177280902862549, 0.8997910022735596 ], [ 4.371488094329834, 2.383265972137451, 4.409632205963135 ], [ 4.371775150299072, 2.38716197013855, 0.9002810120582581 ], [ 4.374220848083496, 7.165861129760742, 4.413722038269043 ], [ 4.3590569496154785, 7.187056064605713, 0.9107159972190857 ], [ 2.184269905090332, 9.555752754211426, 4.3959641456604 ], [ 2.1823720932006836, 9.548054695129395, 0.9108579754829407 ], [ 2.1705238819122314, 4.77426815032959, 4.41837215423584 ], [ 2.193964958190918, 4.767380237579346, 0.9098449945449829 ], [ 6.537298202514648, 9.557073593139648, 4.418301105499268 ], [ 6.5430908203125, 0.007679999805986881, 0.9005140066146851 ], [ 6.548919200897217, 4.771596908569336, 4.415092945098877 ], [ 6.541740894317627, 4.78992223739624, 0.8931289911270142 ], [ 2.1667580604553223, 2.400999069213867, 12.3392915725708 ], [ 2.186919927597046, 2.3975989818573, 8.818609237670898 ], [ 2.1876308917999268, 7.174048900604248, 12.349199295043945 ], [ 2.1862471103668213, 7.174551010131836, 8.828826904296875 ], [ 6.5513482093811035, 2.392350912094116, 12.349607467651367 ], [ 6.544954776763916, 2.3934969902038574, 8.83409309387207 ], [ 6.550192832946777, 7.169153213500977, 12.349691390991211 ], [ 6.553091049194336, 7.175394058227539, 8.828171730041504 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_2_mp-1180981_elastic_B222_dist03_5_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0856/MD_1231647772709173437930856.json
null
{"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1000695072765497685063939
10006950727654976850639395378329962731962770468325743911548158292861273927763051301508002066448972873804116500163871714886004625342351131986620355840249907
2025-04-16T18:47:53
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
26.462368
[ [ -0.015812350437045097, -0.015517029911279678, 17.303133010864258 ], [ 0.008406439796090126, -0.011814869940280914, -14.86800479888916 ], [ 0.011935870163142681, 0.006567609962075949, 17.285888671875 ], [ 0.007600060198456049, -0.012598649598658085, -14.860215187072754 ], [ -0.0058955601416528225, 0.01883663982152939, 17.29802703857422 ], [ 0.002995220012962818, 0.007554240059107542, -14.863226890563965 ], [ 0.0032899300567805767, -0.012068689800798893, 17.296236038208008 ], [ -0.010386699810624123, -0.010943840257823467, -14.87093448638916 ], [ -0.00159707001876086, 0.01997195929288864, 14.865653038024902 ], [ 0.014366979710757732, 0.03017509914934635, -17.29370880126953 ], [ -0.0062048002146184444, -0.008673190139234066, 14.854166030883789 ], [ -0.006533999927341938, -0.0012749199522659183, -17.28619956970215 ], [ 0.0012507999781519175, 0.0011344599770382047, 14.872947692871094 ], [ -0.011400570161640644, 0.0061910501681268215, -17.301280975341797 ], [ 0.009650889784097672, -0.022461410611867905, 14.879778861999512 ], [ -0.0016626400174573064, 0.004911030177026987, -17.312376022338867 ] ]
[ [ 90.25662994384766, 0.000019999999494757503, -0.01650400087237358 ], [ 0.000019999999494757503, 90.2562484741211, -0.02781599946320057 ], [ -0.01650400087237358, -0.027814999222755432, 311.1361083984375 ] ]
true
null
null
null
null
null
17.312377
16.081995
null
CO_1191255085993754556864197
11912550859937545568641976159346219887879921843140189395609915894378989110108445301034812434723561637468474417070828990691960968689106124439519957729169098
9327129880292073744091606377727454661967608885613210804789966072558123688167575902671172085862887131757718804981243380562788514675004928125492527855842367
[ [ 8.289015769958496, 0, 0 ], [ 0, 8.289015769958496, 0 ], [ 0, 0, 5.802310943603516 ] ]
[ [ 8.288837432861328, 0.000944000028539449, 0.26111900806427 ], [ 0.0014979999978095293, 8.288029670715332, 3.895555019378662 ], [ 8.287544250488281, 4.1463141441345215, 0.2622759938240051 ], [ 8.2888765335083, 4.1453399658203125, 3.8965330123901367 ], [ 4.1448540687561035, 8.288296699523926, 0.26107099652290344 ], [ 4.1456499099731445, 0.00139999995008111, 3.895328998565674 ], [ 4.145109176635742, 4.145100116729736, 0.26188400387763977 ], [ 4.142698764801025, 4.143424987792969, 3.896228075027466 ], [ 2.0709939002990723, 2.0722320079803467, 2.3207509517669678 ], [ 2.071329116821289, 2.0693418979644775, 0.1527940034866333 ], [ 2.071743965148926, 6.2159881591796875, 2.3211050033569336 ], [ 2.0735740661621094, 6.217679023742676, 0.15296800434589386 ], [ 6.217428207397461, 2.071229934692383, 2.3202779293060303 ], [ 6.217442035675049, 2.0718939304351807, 0.15237100422382355 ], [ 6.218011856079102, 6.215713024139404, 2.3211750984191895 ], [ 6.215552806854248, 6.219200134277344, 0.1534149944782257 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_4_mp-684663_elastic_B222_dist03_5_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1424/MD_4170555091941978862451424.json
null
{"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1000764318894125972297411
10007643188941259722974111722424707501837364302476479029282276620950523211636191049298763182532761705127871582412009383058830069714024197192763722748132927
2025-04-16T18:35:01
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-46.147816
[ [ 0.2688467800617218, 0.19865992665290833, 0.04679242894053459 ], [ 0.4900911748409271, 0.11976262927055359, -0.08040831238031387 ], [ -0.16411474347114563, 0.008912550285458565, -0.035339221358299255 ], [ -0.5774645805358887, -0.08074173331260681, -0.022039519622921944 ], [ 0.2064804583787918, 0.1771116852760315, 0.0820077508687973 ], [ 0.5036294460296631, -0.12070401012897491, 0.03218042105436325 ], [ -0.30744239687919617, -0.040343549102544785, 0.03676882013678551 ], [ -0.4013349413871765, 0.1303820013999939, -0.0740169882774353 ], [ -0.5600626468658447, -0.0555458590388298, 0.028718210756778717 ], [ -0.038501471281051636, -0.01600264012813568, -0.029383840039372444 ], [ 0.6385483741760254, 0.019687850028276443, -0.06947004050016403 ], [ -0.20575499534606934, -0.4322918653488159, -0.003305050078779459 ], [ -0.7316060662269592, 0.013739190064370632, -0.04422016814351082 ], [ -0.25985562801361084, 0.3700655996799469, 0.052661098539829254 ], [ 0.5424097180366516, -0.06906472146511078, 0.018319640308618546 ], [ 0.13079912960529327, 0.13997459411621094, -0.0742301270365715 ], [ 0.16184715926647186, 0.08584310114383698, 0.14773258566856384 ], [ -0.28349098563194275, -0.1729699969291687, -0.06710904836654663 ], [ -0.1027187779545784, 0.07751107215881348, -0.04052412137389183 ], [ 0.34781765937805176, -0.3346194624900818, -0.04434097930788994 ], [ 0.3176937401294708, -0.059799838811159134, -0.04418500140309334 ], [ -0.2228398472070694, 0.07473523914813995, -0.002635390032082796 ], [ -0.2605103552341461, 0.004758089780807495, 0.025865420699119568 ], [ 0.6076884269714355, 0.3747643232345581, 0.02959032915532589 ], [ -0.3871989846229553, -0.2571585476398468, 0.0333053283393383 ], [ -0.19864581525325775, -0.07845579087734222, 0.12267062813043594 ], [ 0.5436007380485535, -0.04206186160445213, -0.03225861117243767 ], [ 0.11785320937633514, -0.003361999988555908, 0.007374459877610207 ], [ -0.6851117610931396, -0.11226367950439453, -0.04223537817597389 ], [ -0.029503900557756424, 0.028679639101028442, -0.03653164952993393 ], [ 0.4461669623851776, 0.056212250143289566, 0.027056410908699036 ], [ 0.09242808073759079, -0.006125689949840307, 0.05042140930891037 ] ]
[ [ 5.290968894958496, -0.5635550022125244, -0.4241049885749817 ], [ -0.5635560154914856, 3.9841229915618896, -0.05107399821281433 ], [ -0.42410600185394287, -0.05107399821281433, 1.29789400100708 ] ]
true
null
null
null
null
null
0.73307
0.382349
null
CO_3726628516468994148133239
3726628516468994148133239468172111547764350223006618360502093726224712865749480609694858994866355973784026905501996036742946443416537092217620834912121765
5956025560914481194635937251387803620092625306686079666110676483121852417751779400427339168522112443753221660241956613142456393815589591197262211151494103
[ [ 8.73091983795166, 0, 0 ], [ 0, 9.561304092407227, 0 ], [ 5.2984418869018555, 0, 17.66147232055664 ] ]
[ [ 5.383600234985352, 0.05684699863195419, 17.6102294921875 ], [ 9.053963661193848, 0.013194999657571316, 8.816441535949707 ], [ 8.569417953491211, 4.921999931335449, 0.07679399847984314 ], [ 8.490942001342773, 4.854328155517578, 8.882784843444824 ], [ 9.756097793579102, 0.008174000307917595, 17.649560928344727 ], [ 4.669548034667969, 0.08266600221395493, 8.781428337097168 ], [ 4.292288780212402, 4.815333843231201, 0.02950499951839447 ], [ 4.090613842010498, 4.789096832275391, 8.87242603302002 ], [ 8.567584037780762, 2.3118889331817627, 4.395654201507568 ], [ 8.695149421691895, 2.1684720516204834, 13.252486228942871 ], [ 8.788076400756836, 7.122182846069336, 4.46220588684082 ], [ 8.809642791748047, 7.201659202575684, 13.23248291015625 ], [ 4.269171237945557, 2.327672004699707, 4.333162784576416 ], [ 4.378818988800049, 2.3348429203033447, 13.24255084991455 ], [ 4.486359119415283, 7.074060916900635, 4.388275146484375 ], [ 4.349857807159424, 7.334900856018066, 13.351110458374023 ], [ 2.2153120040893555, 9.506514549255371, 4.198156833648682 ], [ 10.821233749389648, 9.442750930786133, 13.343221664428711 ], [ 2.088927984237671, 4.710987091064453, 4.441451072692871 ], [ 11.119791984558105, 4.639340877532959, 13.344347953796387 ], [ 6.518439769744873, 9.504110336303711, 4.437737941741943 ], [ 6.403069019317627, 0.0785129964351654, 13.237785339355469 ], [ 6.5261311531066895, 4.69439697265625, 4.410059928894043 ], [ 6.631074905395508, 4.892913818359375, 13.148723602294922 ], [ 7.204558849334717, 2.495980978012085, 17.601821899414062 ], [ 10.881032943725586, 2.415869951248169, 8.710248947143555 ], [ 2.387701988220215, 7.1837382316589355, 0.049943000078201294 ], [ 11.021944999694824, 7.177052021026611, 8.819449424743652 ], [ 6.37319278717041, 2.425041913986206, 0.053665000945329666 ], [ 6.52474308013916, 2.431022882461548, 8.87242603302002 ], [ 6.727011203765869, 7.20196008682251, 0.061941999942064285 ], [ 6.611186981201172, 7.202043056488037, 8.81399917602539 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_2_mp-1180981_elastic_B222_dist03_10_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3187/MD_5911705779542798431413187.json
null
{"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1002501984155370447699343
10025019841553704476993433974141657399101611333651999458124799778384618550516354274681888144055345006178483442487830425944134878231548603682242465901786486
2025-04-16T16:50:24
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-81.407051
[ [ 0.1118026003241539, -0.006564709823578596, -0.03798506036400795 ], [ 0.11353807896375656, 0.0013268700568005443, -0.05081336945295334 ], [ 0.18670809268951416, -0.0010911000426858664, -0.1428312063217163 ], [ 0.13430501520633698, -0.002100090030580759, -0.07802744209766388 ], [ 0.0165155790746212, 0.004463850054889917, 0.2067839354276657 ], [ 0.033297471702098846, -0.00847519002854824, 0.19157542288303375 ], [ -0.010062959976494312, 0.0025175700429826975, 0.23260237276554108 ], [ 0.06169576942920685, 0.00563758984208107, 0.12837834656238556 ], [ 0.007545169908553362, -0.0004965399857610464, -0.23328353464603424 ], [ -0.00006702999962726608, 0.020770590752363205, -0.2458670437335968 ], [ -0.012368259951472282, 0.0015525700291618705, -0.20634669065475464 ], [ -0.07132411003112793, -0.0007408200181089342, -0.14101868867874146 ], [ -0.14702048897743225, 0.002437849994748831, 0.08945459127426147 ], [ -0.14373457431793213, -0.0011337100295349956, 0.07944829761981964 ], [ -0.18175257742404938, -0.0021841200068593025, 0.14256146550178528 ], [ -0.1038125678896904, -0.0019200800452381372, 0.03470361977815628 ], [ 0.11623646318912506, 0.00007283000013558194, 0.20725074410438538 ], [ 0.13522373139858246, -0.001155270030722022, 0.2126701921224594 ], [ 0.13430911302566528, 0.0016183799598366022, 0.2155090570449829 ], [ 0.14234806597232819, 0.003430010052397847, 0.2152262032032013 ], [ 0.0026256400160491467, 0.005813680123537779, 0.06720571964979172 ], [ 0.023411160334944725, -0.008435860276222229, 0.09539084881544113 ], [ 0.04095391929149628, 0.004128760192543268, 0.1387641280889511 ], [ 0.06737644225358963, -0.0025740000419318676, 0.16364742815494537 ], [ 0.013618189841508865, -0.009296840056777, -0.07649160176515579 ], [ -0.02338200993835926, -0.00012006000179098919, -0.08248402923345566 ], [ -0.04988865181803703, -0.004013279918581247, -0.126768097281456 ], [ -0.06711333245038986, -0.0008876899955794215, -0.1558944433927536 ], [ -0.13007386028766632, -0.000525730021763593, -0.20972619950771332 ], [ -0.13030777871608734, 0.0011686600046232343, -0.21455234289169312 ], [ -0.1293593943119049, -0.00018412999634165317, -0.21116183698177338 ], [ -0.14144937694072723, -0.0023240800946950912, -0.2102852463722229 ], [ -0.05034010112285614, -0.008346210233867168, 0.14680872857570648 ], [ 0.0012042400194332004, -0.0013780399458482862, 0.10282088816165924 ], [ -0.01742446981370449, -0.0036646199878305197, 0.07265335321426392 ], [ -0.030289409682154655, 0.006931730080395937, 0.11328978836536407 ], [ -0.12915420532226562, -0.0010911100544035435, 0.21397584676742554 ], [ -0.13119299709796906, -0.0006292599719017744, 0.20680640637874603 ], [ -0.13710595667362213, -0.00047823000932112336, 0.2147171050310135 ], [ -0.12523987889289856, 0.0011072199558839202, 0.21343886852264404 ], [ 0.13994142413139343, -0.00029028000426478684, -0.22161568701267242 ], [ 0.13970725238323212, -0.0011152599472552538, -0.2258877456188202 ], [ 0.12890173494815826, -0.0010738299461081624, -0.2069970667362213 ], [ 0.12871845066547394, 0.002805920084938407, -0.20445922017097473 ], [ -0.004898769780993462, -0.00034381001023575664, -0.09175548702478409 ], [ 0.04546165093779564, -0.0005836299969814718, -0.16894769668579102 ], [ 0.02438795007765293, -0.008067240007221699, -0.14064234495162964 ], [ 0.02117110975086689, -0.004311250057071447, -0.08714953809976578 ], [ -0.026736659929156303, -0.0008658699807710946, 0.1955297291278839 ], [ -0.007831400260329247, 0.008319130167365074, 0.24634064733982086 ], [ -0.018983889371156693, 0.006411470007151365, 0.19954855740070343 ], [ -0.005866120103746653, -0.00636438000947237, 0.22741204500198364 ], [ -0.09501806646585464, -0.0024210698902606964, -0.01597302034497261 ], [ -0.13500410318374634, -0.0011262600310146809, -0.08658614009618759 ], [ -0.15575644373893738, -0.0030320899095386267, -0.11138392239809036 ], [ -0.1285286545753479, 0.0014813999878242612, -0.05992108955979347 ], [ 0.13451580703258514, 0.00013559999933931977, 0.09452299028635025 ], [ 0.11821658164262772, -0.0014550399500876665, 0.04306473955512047 ], [ 0.14377032220363617, -0.0024553099647164345, 0.09295932203531265 ], [ 0.11682785302400589, 0.00014965000445954502, 0.059601761400699615 ], [ -0.014531530439853668, 0.010218139737844467, -0.25000491738319397 ], [ 0.0155206099152565, -0.0005980199784971774, -0.1874518245458603 ], [ 0.04294225946068764, 0.008249670267105103, -0.16160470247268677 ], [ 0.01246299035847187, 0.003129360033199191, -0.22082063555717468 ] ]
[ [ -31.183422088623047, 0.0008650000090710819, 0.18439100682735443 ], [ 0.0008660000166855752, -1.1779789924621582, -0.009359000250697136 ], [ 0.1843860000371933, -0.009359999559819698, -40.1729850769043 ] ]
true
null
null
null
null
null
0.265602
0.183331
null
CO_1014960242727053525138735
10149602427270535251387355133183196940941463402509297566314314883671880892716255904720398364744936885399399642046906570192614227130790978914650566691481369
3121028353270492674470949518678959574737973999870314744417121854356509735429119375652874203535886519869634159719683948510531991510951796073665223860019644
[ [ 11.968663215637207, 0, 0 ], [ 0, 18.28170394897461, 0 ], [ 0, 0, 19.66495704650879 ] ]
[ [ 1.571658968925476, 0.006347999908030033, 1.1983259916305542 ], [ 1.580610990524292, 18.276348114013672, 11.035859107971191 ], [ 1.5618339776992798, 9.152263641357422, 1.2086730003356934 ], [ 1.5698349475860596, 9.147162437438965, 11.039852142333984 ], [ 6.177371025085449, 18.276973724365234, 1.2015210390090942 ], [ 6.181746006011963, 0.008077999576926231, 11.032485008239746 ], [ 6.177464008331299, 9.14482307434082, 1.2049700021743774 ], [ 6.163930892944336, 9.134696960449219, 11.040669441223145 ], [ 3.0255179405212402, 18.27958869934082, 8.626132011413574 ], [ 3.026953935623169, 18.26205825805664, 18.461151123046875 ], [ 3.031393051147461, 9.136695861816406, 8.631949424743652 ], [ 3.0420780181884766, 9.146288871765137, 18.459087371826172 ], [ 7.641164779663086, 18.27513313293457, 8.622649192810059 ], [ 7.641685962677002, 18.27870750427246, 18.46044158935547 ], [ 7.643608093261719, 9.136072158813477, 8.626399040222168 ], [ 7.6297430992126465, 9.155441284179688, 18.469715118408203 ], [ 0.732912003993988, 18.276504516601562, 6.102208137512207 ], [ 0.7311379909515381, 18.26925277709961, 15.961953163146973 ], [ 0.7204310297966003, 9.134903907775879, 6.122550010681152 ], [ 0.7419049739837646, 9.128485679626465, 15.961053848266602 ], [ 5.324604034423828, 18.27771759033203, 6.122158050537109 ], [ 5.329762935638428, 0.006914000026881695, 15.952224731445312 ], [ 5.335202217102051, 9.132476806640625, 6.11929988861084 ], [ 5.328681945800781, 9.149232864379883, 15.945530891418457 ], [ 3.857042074203491, 0.009770000353455544, 3.7059409618377686 ], [ 3.8755478858947754, 0.0064559997990727425, 13.533397674560547 ], [ 3.8761610984802246, 9.14377498626709, 3.715022087097168 ], [ 3.8748719692230225, 9.143938064575195, 13.542609214782715 ], [ 8.477629661560059, 0.0015180000336840749, 3.7150819301605225 ], [ 8.471781730651855, 0.0027230000123381615, 13.547119140625 ], [ 8.476582527160645, 9.138898849487305, 3.715034008026123 ], [ 8.479185104370117, 9.144713401794434, 13.541749000549316 ], [ 3.8735969066619873, 4.584836959838867, 1.2069660425186157 ], [ 3.8671560287475586, 4.5717668533325195, 11.030365943908691 ], [ 3.8682429790496826, 13.723209381103516, 1.2169150114059448 ], [ 3.874972105026245, 13.7000150680542, 11.040263175964355 ], [ 8.477215766906738, 4.568069934844971, 1.210278034210205 ], [ 8.47923469543457, 4.5755181312561035, 11.041950225830078 ], [ 8.48873519897461, 13.709379196166992, 1.204455018043518 ], [ 8.469907760620117, 13.700774192810059, 11.032724380493164 ], [ 0.7294729948043823, 4.576632976531982, 8.621084213256836 ], [ 0.7347790002822876, 4.563108921051025, 18.451156616210938 ], [ 0.7193689942359924, 13.70842456817627, 8.639413833618164 ], [ 0.7346649765968323, 13.708904266357422, 18.457204818725586 ], [ 5.348681926727295, 4.571459770202637, 8.629159927368164 ], [ 5.334171772003174, 4.574420928955078, 18.475378036499023 ], [ 5.338592052459717, 13.713695526123047, 8.63526725769043 ], [ 5.327157020568848, 13.727381706237793, 18.4617862701416 ], [ 3.0294370651245117, 4.57519006729126, 6.128868103027344 ], [ 3.029123067855835, 4.559152126312256, 15.945223808288574 ], [ 3.03288197517395, 13.70510196685791, 6.117806911468506 ], [ 3.033879041671753, 13.720623016357422, 15.948095321655273 ], [ 7.635837078094482, 4.565311908721924, 6.110767841339111 ], [ 7.629042148590088, 4.5729660987854, 15.951201438903809 ], [ 7.6325531005859375, 13.716120719909668, 6.122849941253662 ], [ 7.638309001922607, 13.70687484741211, 15.950040817260742 ], [ 1.580124020576477, 4.582571983337402, 3.709517002105713 ], [ 1.5708039999008179, 4.563619136810303, 13.544795989990234 ], [ 1.5735490322113037, 13.711982727050781, 3.7055060863494873 ], [ 1.5718309879302979, 13.710179328918457, 13.548847198486328 ], [ 6.179784774780273, 4.5622382164001465, 3.717255115509033 ], [ 6.163804054260254, 4.571315765380859, 13.547408103942871 ], [ 6.169555187225342, 13.7081298828125, 3.7047650814056396 ], [ 6.176669120788574, 13.703291893005371, 13.548524856567383 ] ]
[ true, true, true ]
I64
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
64
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_0_mp-23153_elastic_B222_dist03_0_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1447/MD_4296587622033974276681447.json
null
{"materials-project-id": "mp-23153", "hash": "4296587622033974276681447691913973803644278828475557813089295518527632618355450076702930904731826064635258139944650056751491135668844860087896057758803412", "id": "MD_4296587622033974276681447"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1002561898777108014077790
10025618987771080140777900585054300734351113618163067993190135364462161040872734429182349353395989150815043249523734844071152188021600742271456957137640706
2025-04-16T17:35:49
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-18.933514
[ [ 0.06049821153283119, 1.2186945676803589, 1.0664303302764893 ], [ -0.03613913059234619, 1.2663745880126953, 1.0606019496917725 ], [ 0.12862525880336761, 0.016794050112366676, 0.03805407136678696 ], [ -0.09157861769199371, 0.008226100355386734, 0.03472040966153145 ], [ -0.062382668256759644, 1.317928433418274, 1.1124998331069946 ], [ 0.031150970607995987, 1.1778568029403687, 1.001495122909546 ], [ -0.12773016095161438, 0.009861109778285027, 0.03375399857759476 ], [ 0.09455413371324539, 0.023902829736471176, 0.03752772882580757 ], [ 0.1311134248971939, -0.01365188043564558, -0.03484068065881729 ], [ 0.1143987700343132, -0.015190339647233486, -0.03292201831936836 ], [ 0.1403081715106964, -1.2302249670028687, -1.0365301370620728 ], [ -0.2112012803554535, -1.2442516088485718, -1.084323525428772 ], [ -0.12663252651691437, -0.01888817921280861, -0.03586151823401451 ], [ -0.11306501179933548, -0.004389530047774315, -0.035734448581933975 ], [ -0.14283603429794312, -1.2135807275772095, -1.0260266065597534 ], [ 0.21092437207698822, -1.2994860410690308, -1.0986206531524658 ] ]
[ [ 26.043731689453125, -0.006761999800801277, 0.003967999946326017 ], [ -0.006761999800801277, 8.546819686889648, 9.356151580810547 ], [ 0.003967999946326017, 9.356151580810547, 7.849849224090576 ] ]
true
null
null
null
null
null
1.725828
0.882023
null
CO_7785678322808642011627507
7785678322808642011627507422014621297424646916188540932005486371462129914845816766380153686557948758670678434934359233996298098226653914320338290064328914
10983533611730039408859594577144232860653187902248457702341345046253531960460336942147904364799605705930454580521489765121706131253771469732091572830566357
[ [ 5.966651916503906, 0, 0 ], [ 0, 7.517283916473389, -2.2551848888397217 ], [ 0, 0, 16.592723846435547 ] ]
[ [ 0.0003870000073220581, 0.027648000046610832, 0.003089000005275011 ], [ 0.017086999490857124, 0.005485000088810921, 8.309074401855469 ], [ 5.9484381675720215, 3.780677080154419, 0.010115000419318676 ], [ 5.962893962860107, 3.7708959579467773, 8.303849220275879 ], [ 2.988420009613037, 0.00687999976798892, 0.007799000013619661 ], [ 2.9971389770507812, 0.03080200031399727, 8.300804138183594 ], [ 2.988365888595581, 3.766422986984253, 0.0012519999872893095 ], [ 2.963320016860962, 3.7471370697021484, 8.30389404296875 ], [ 1.4764389991760254, 1.8751490116119385, 4.14425802230835 ], [ 1.4791300296783447, 1.8416249752044678, 12.445500373840332 ], [ 1.4877619743347168, 5.614532947540283, 4.142536163330078 ], [ 1.5067579746246338, 5.632824897766113, 12.4284086227417 ], [ 4.48297119140625, 1.8666139841079712, 4.1359028816223145 ], [ 4.484012126922607, 1.8735049962997437, 12.442435264587402 ], [ 4.487596035003662, 5.613426208496094, 4.13024377822876 ], [ 4.462499141693115, 5.650077819824219, 12.447181701660156 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_1_mp-639751_elastic_B222_dist03_9_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6767/MD_6949183642639005157256767.json
null
{"materials-project-id": "mp-639751", "temperature": 105, "hash": "6949183642639005157256767329308332964160605370861819996176187384208981355638967817217821492438917960130227014552963596785783367282904641174301315014523202", "id": "MD_6949183642639005157256767"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1002603576215014834670341
10026035762150148346703414672032938532093094077106617951482880145866972563682229975114595432562916781361435906376963662570758683968765268767334120323356747
2025-04-16T18:30:26
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-10.212404
[ [ -0.08889822661876678, -0.05538102984428406, -0.11422833055257797 ], [ 0.2167470008134842, 0.11411566287279129, 0.0002106400061165914 ], [ -0.12467639148235321, -0.0549408495426178, 0.11681873351335526 ], [ -0.06901069730520248, -0.015415639616549015, 0.06986124068498611 ], [ 0.03141124173998833, 0.03341035917401314, -0.04450548067688942 ], [ 0.01869240030646324, -0.04060851037502289, 0.03751150891184807 ], [ 0.015524559654295444, 0.018788589164614677, -0.0655982568860054 ] ]
[ [ 0.09659399837255478, -0.018991999328136444, 0.06126699969172478 ], [ -0.018991999328136444, -0.08236400038003922, 0.008492999710142612 ], [ 0.06126699969172478, 0.008492999710142612, -0.38673898577690125 ] ]
true
null
null
null
null
null
0.244952
0.124435
null
CO_3993670036065154869792434
3993670036065154869792434595934539692404130627022700467390824380200536360621947943447258449975400088775546445881891138989374002096834478233931960479216866
1977775753288092990857044948447650931332790312837182878718556311355637608603245999717107782800821397418648899876807674774156312943776782820817537909901544
[ [ 4.603332042694092, 0, 0 ], [ 0, 9.140851974487305, 0 ], [ 0, 0, 9.832478523254395 ] ]
[ [ 2.903765916824341, 0.0693340003490448, 8.408321380615234 ], [ 0.9567369818687439, 0.003863000078126788, 6.219912052154541 ], [ 3.8212249279022217, 0.09781699627637863, 3.9646170139312744 ], [ 3.8989040851593018, 4.629745006561279, 1.263795018196106 ], [ 0.7429580092430115, 4.596232891082764, 8.70102596282959 ], [ 3.1138970851898193, 4.691280841827393, 6.187037944793701 ], [ 1.6427689790725708, 4.654466152191162, 3.8007209300994873 ] ]
[ true, true, true ]
I7
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53 ]
7
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_0_mp-23153_vacancies_Vac_0_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3170/MD_5667758091971450495693170.json
null
{"materials-project-id": "mp-23153", "temperature": 105, "hash": "5667758091971450495693170744432283119764234280044477759801932042943588727479069638107904638582965496369467634446877084093007078093448477443206969893418484", "id": "MD_5667758091971450495693170"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1002720160423043920189620
10027201604230439201896202836588589346215872255303965803486034924542252409988089621629391502908018570208613829585438817112312360201618011818472056767001233
2025-04-16T20:29:44
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
8.364759
[ [ -0.12902481853961945, -0.5710539817810059, -6.42649507522583 ], [ -0.015540399588644505, 0.031146299093961716, -0.8306857943534851 ], [ 0.35624757409095764, -0.14960336685180664, -5.885912895202637 ], [ -0.07841192930936813, -0.043596211820840836, -0.8109676837921143 ], [ 0.040393851697444916, 0.3721529245376587, -6.455790996551514 ], [ 0.016828760504722595, -0.03268260881304741, -0.8019765615463257 ], [ -0.20616641640663147, -0.4848653972148895, -5.922397613525391 ], [ 0.08240249007940292, 0.03696193918585777, -0.8276904225349426 ], [ 0.12590742111206055, 0.009104530327022076, 0.8216923475265503 ], [ 0.3212425708770752, 0.9911158084869385, 6.057068347930908 ], [ 0.08530274033546448, -0.004648549947887659, 0.7905349135398865 ], [ -0.39340344071388245, -0.16798914968967438, 6.202754497528076 ], [ -0.12567627429962158, 0.010323859751224518, 0.8330520391464233 ], [ -0.31040021777153015, 0.24868513643741608, 6.101254463195801 ], [ -0.0858316496014595, -0.021461859345436096, 0.8523261547088623 ], [ 0.316195547580719, -0.2237101048231125, 6.303213596343994 ] ]
[ [ 118.46501922607422, -0.01711600087583065, -0.06708700209856033 ], [ -0.017115000635385513, 145.36611938476562, 0.7167530059814453 ], [ -0.06708800047636032, 0.7167530059814453, 46.063453674316406 ] ]
true
null
null
null
null
null
6.466635
3.51035
null
CO_6643692821953675831785914
6643692821953675831785914996002023868394071121209472972371145708557422219206737782067471301727198397343918347058606920914456463713571582683697271650112249
7087595603256045671053589328526521465571262070000823731645340090422003906594402997196697207846368460550995492196184071929801723730608481341861596228634823
[ [ 5.966651916503906, 0, 0 ], [ 0, 7.517283916473389, 0 ], [ 0, 0, 11.614907264709473 ] ]
[ [ 0.00003400000059627928, 0.007826999761164188, 11.597347259521484 ], [ 0.011416999623179436, 7.510544776916504, 8.294569969177246 ], [ 5.954381942749023, 3.773055076599121, 11.610784530639648 ], [ 5.964376926422119, 3.7666449546813965, 8.299660682678223 ], [ 2.9868929386138916, 7.511477947235107, 11.600332260131836 ], [ 2.992403984069824, 0.010251999832689762, 8.289264678955078 ], [ 2.986927032470703, 3.7634780406951904, 11.60490608215332 ], [ 2.9698450565338135, 3.750886917114258, 8.299677848815918 ], [ 1.4812690019607544, 1.8766759634017944, 4.147247791290283 ], [ 1.4831780195236206, 1.8548909425735474, 0.8411530256271362 ], [ 1.4887100458145142, 5.632726192474365, 4.154573917388916 ], [ 1.5020910501480103, 5.644800186157227, 0.8385050296783447 ], [ 4.4805707931518555, 1.871032953262329, 4.141718864440918 ], [ 4.481145858764648, 1.8756730556488037, 0.839152991771698 ], [ 4.483716011047363, 5.63193416595459, 4.146422863006592 ], [ 4.466256141662598, 5.656369209289551, 0.8510249853134155 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_5_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1002899987039098437257431
10028999870390984372574315304017555476035987495635063913253338881054410576912780496914230472232756279374301961639059595058685880905175850459065289333804223
2025-04-16T21:52:07
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
2.282115
[ [ -0.030761750414967537, -0.287371963262558, -5.492602348327637 ], [ -0.023314829915761948, 0.06459736824035645, -1.0972391366958618 ], [ 0.35493186116218567, -0.10698098689317703, -4.8518147468566895 ], [ -0.1548728048801422, -0.0929189994931221, -1.0094040632247925 ], [ -0.09843803197145462, 0.21807825565338135, -5.544337272644043 ], [ 0.0391666516661644, -0.0695805475115776, -1.0361950397491455 ], [ -0.16293194890022278, -0.15920433402061462, -4.8864054679870605 ], [ 0.15030105412006378, 0.08313608914613724, -1.048309564590454 ], [ 0.21965576708316803, 0.016374340280890465, 1.050916314125061 ], [ 0.21063481271266937, 0.5435734987258911, 5.050991535186768 ], [ 0.16338056325912476, -0.003670990001410246, 0.9921727776527405 ], [ -0.3055943250656128, -0.06370440870523453, 5.236399173736572 ], [ -0.2227257788181305, 0.01029932964593172, 1.0739246606826782 ], [ -0.18888601660728455, 0.087374247610569, 5.081567764282227 ], [ -0.16041776537895203, -0.049814071506261826, 1.1336702108383179 ], [ 0.20985959470272064, -0.19003388285636902, 5.346944808959961 ] ]
[ [ 99.37239074707031, 0.0300890002399683, -0.09758300334215164 ], [ 0.030087999999523163, 102.5447998046875, 0.3400599956512451 ], [ -0.09758400171995163, 0.3400599956512451, 55.168766021728516 ] ]
true
null
null
null
null
null
5.549498
3.132899
null
CO_1096986606342018825659460
10969866063420188256594604933977243442516870589093265797164072313222835677799908219184944999480118334250096905432189160322143168594226380309151737159257232
7100404281323892157241623954327136364455819745737984275648802409199595387610115575931643724084653357692639033555993093043023822933120453537948888906352051
[ [ 5.966651916503906, 0, 0 ], [ 0, 7.517283916473389, 0 ], [ 0, 0, 11.614907264709473 ] ]
[ [ 5.964166164398193, 0.0049589998088777065, 11.453202247619629 ], [ 0.02558399923145771, 7.502947807312012, 8.274064064025879 ], [ 5.947898864746094, 3.788114070892334, 11.498394966125488 ], [ 5.958905220031738, 3.77543306350708, 8.286641120910645 ], [ 2.9914379119873047, 7.512654781341553, 11.458978652954102 ], [ 3.0046141147613525, 0.022321999073028564, 8.26293659210205 ], [ 2.9862749576568604, 3.7599499225616455, 11.484023094177246 ], [ 2.9551990032196045, 3.7421889305114746, 8.286107063293457 ], [ 1.471917986869812, 1.8736369609832764, 4.163763046264648 ], [ 1.4800410270690918, 1.8453500270843506, 0.9677550196647644 ], [ 1.4877029657363892, 5.625826835632324, 4.179479122161865 ], [ 1.505689024925232, 5.650567054748535, 0.9654989838600159 ], [ 4.483750820159912, 1.8607419729232788, 4.151511192321777 ], [ 4.481766223907471, 1.8755899667739868, 0.9640830159187317 ], [ 4.492131233215332, 5.623394966125488, 4.163002014160156 ], [ 4.462788105010986, 5.674593925476074, 0.9969040155410767 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_5_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1002850897903231922164444
1002850897903231922164444243603933266851783299317220699364217408581139295666512453272659639445379265840614429771612642635068379825129867265297009787122092
2025-04-17T18:48:22
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
73.384148
[ [ -82.23467254638672, -82.006591796875, -81.92273712158203 ], [ 79.97190856933594, 79.82610321044922, 80.18291473388672 ], [ 0.664965033531189, -0.3220076858997345, -0.321756511926651 ], [ -0.60030597448349, 0.2864166796207428, 0.29122287034988403 ], [ -0.3055981993675232, 0.6372445225715637, -0.3052022159099579 ], [ 0.28606224060058594, -0.635532021522522, 0.31813937425613403 ], [ 0.10217393934726715, 0.09641677141189575, -0.1633985936641693 ], [ -0.08614002913236618, -0.09082712978124619, 0.13150286674499512 ], [ -0.29659733176231384, -0.31721749901771545, 0.587306797504425 ], [ 0.3318389654159546, 0.35576266050338745, -0.6531215906143188 ], [ 0.12146584689617157, -0.1363416463136673, 0.11272241175174713 ], [ -0.13071858882904053, 0.14097659289836884, -0.10681872069835663 ], [ -0.14166730642318726, 0.13576601445674896, 0.1232651025056839 ], [ 0.13511620461940765, -0.11499050259590149, -0.11174312233924866 ], [ 0.016413750126957893, 0.04334510117769241, 0.06543181836605072 ], [ -0.026881679892539978, -0.0710829421877861, -0.05105794966220856 ], [ 2.192683219909668, 2.1726126670837402, 1.8233942985534668 ] ]
[ [ 241.3742218017578, 147.49444580078125, 147.8097686767578 ], [ 147.49444580078125, 240.6186981201172, 147.47097778320312 ], [ 147.8097686767578, 147.47097778320312, 241.2139434814453 ] ]
true
null
null
null
null
null
142.123036
17.077579
null
CO_4320098411405228275237113
4320098411405228275237113488658935537852189265278021142791563979977333727917071056646978440635184998411802696954513982558757530131114146914585044694793774
6158467391759766426281136511524979885775383026185410471693323712286514955057615845459948458433136831679801848227681126010318885928694782841004462979084376
[ [ 7.178400039672852, 0, 0 ], [ 0, 7.178400039672852, 0 ], [ 0, 0, 7.178400039672852 ] ]
[ [ 7.148437976837158, 7.1499409675598145, 7.147457122802734 ], [ 1.826612949371338, 1.8234339952468872, 1.824746012687683 ], [ 3.587153911590576, 0.0025679999962449074, 0.0013000000035390258 ], [ 5.383212089538574, 1.7961959838867188, 1.795773983001709 ], [ 0.0005380000220611691, 3.588383913040161, 7.1778740882873535 ], [ 1.7963099479675293, 5.385523796081543, 1.7939130067825317 ], [ 3.589874029159546, 3.5901920795440674, 0.00031400000443682075 ], [ 5.3813581466674805, 5.382460117340088, 1.7957160472869873 ], [ 7.17643404006958, 7.177903175354004, 3.5892179012298584 ], [ 1.7931439876556396, 1.7903109788894653, 5.384031772613525 ], [ 3.588679075241089, 7.1775031089782715, 3.5903680324554443 ], [ 5.3856730461120605, 1.7959359884262085, 5.383708953857422 ], [ 0.0009740000241436064, 3.587804079055786, 3.5880649089813232 ], [ 1.7957500219345093, 5.383176803588867, 5.383832931518555 ], [ 3.5907540321350098, 3.5881829261779785, 3.588876962661743 ], [ 5.382216930389404, 5.387188911437988, 5.385969161987305 ], [ 0.8973770141601562, 0.8961960077285767, 0.8933339715003967 ] ]
[ true, true, true ]
I17
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
17
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_4_mp-684663_interstitials_BCC2_crowdion_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1424/MD_4170555091941978862451424.json
null
{"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1002902431058024564813816
10029024310580245648138164140764214527589715826649910230403977880644471038147973261624932441113661493462986479244525336151458821972675853705292365150570840
2025-04-16T20:58:52
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-15.920278
[ [ 0.13573016226291656, 0.042846959084272385, -0.024496199563145638 ], [ 0.08725831657648087, -0.02502617985010147, -0.022709939628839493 ], [ 0.13989561796188354, 0.02430431917309761, 0.02095636911690235 ], [ 0.1329014152288437, 0.029742440208792686, 0.03892996907234192 ], [ -0.10617881268262863, -0.007757769897580147, 0.04130173847079277 ], [ -0.07680775225162506, -0.052395451813936234, -0.06515230983495712 ], [ -0.13883572816848755, -0.024541020393371582, -0.0006018300191499293 ], [ -0.08188293874263763, -0.04240918904542923, 0.02700882963836193 ], [ 0.13852368295192719, -0.006788089871406555, -0.053470101207494736 ], [ 0.09789776802062988, 0.10695432871580124, 0.03181770071387291 ], [ 0.11651354283094406, -0.03983408957719803, -0.00862530991435051 ], [ 0.10627306252717972, -0.06967390328645706, 0.02314922958612442 ], [ -0.17053961753845215, -0.009945309720933437, -0.015928609296679497 ], [ -0.13164269924163818, 0.04948221147060394, -0.01846707984805107 ], [ -0.1325891762971878, 0.009004480205476284, 0.02467413991689682 ], [ -0.11628808081150055, 0.015934880822896957, 0.0015872600488364697 ] ]
[ [ -5.023379802703857, -0.15402400493621826, -0.05459500104188919 ], [ -0.15402400493621826, -4.305262088775635, -0.009983000345528126 ], [ -0.05459500104188919, -0.009983000345528126, -4.281260967254639 ] ]
true
null
null
null
null
null
0.17157
0.131477
null
CO_5453284432526349538599709
5453284432526349538599709020136637659237459683988326125658523789284945124821711895527166558852033386619410178640762031539847976252477654672413668815957418
3641185774249504487123197208349588456492330606434413078662820265050202535430034968801557462583370851745594304715804360664438692843935222958887261907713646
[ [ 10.775720596313477, 0, 0 ], [ 0, 8.289015769958496, 0 ], [ 0, 0, 8.289015769958496 ] ]
[ [ 0.006701999809592962, 0.02686299942433834, 8.266575813293457 ], [ 0.04282199963927269, 8.266729354858398, 4.142848014831543 ], [ 10.74184799194336, 4.191871166229248, 0.021080000326037407 ], [ 10.774815559387207, 4.170987129211426, 4.160243988037109 ], [ 4.150960922241211, 8.26953125, 8.277241706848145 ], [ 4.1693949699401855, 0.032552000135183334, 4.1248860359191895 ], [ 4.1509599685668945, 4.160556793212891, 0.0016850000247359276 ], [ 4.0959038734436035, 4.118680000305176, 4.160109043121338 ], [ 2.0438010692596436, 2.0635480880737305, 2.063962936401367 ], [ 2.0491809844970703, 1.9930609464645386, 6.220250129699707 ], [ 2.0677649974823, 6.199163913726807, 2.0885159969329834 ], [ 2.111726999282837, 6.238174915313721, 6.2113142013549805 ], [ 6.228149890899658, 2.0451738834381104, 2.046571969985962 ], [ 6.230851173400879, 2.0607590675354004, 6.212904930114746 ], [ 6.23884916305542, 6.197360038757324, 2.0624260902404785 ], [ 6.18180513381958, 6.27711820602417, 6.251512050628662 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_4_mp-684663_elastic_B222_dist03_0_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5116/MD_4078305070143412340585116.json
null
{"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1003017553559222539094710
10030175535592225390947107570261928204636375184867794771456785222252406337155907608891085281096551177415589342336585168270040619670491025194318194139070827
2025-04-16T17:29:14
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
446.831177
[ [ 0.06985531747341156, 212.10479736328125, -0.0754883736371994 ], [ 0.07588651776313782, 212.32220458984375, -0.026549069210886955 ], [ -0.06523606181144714, -212.1845245361328, 0.07528407126665115 ], [ -0.07896021008491516, -212.40272521972656, 0.02657751925289631 ], [ -0.0012578800087794662, 212.2223663330078, -0.021104909479618073 ], [ 0.12537117302417755, 211.4824981689453, -0.05920736864209175 ], [ -0.003359920112416148, -212.3032684326172, 0.021025629714131355 ], [ -0.12206822633743286, -211.56265258789062, 0.05910405144095421 ], [ -0.03735265135765076, 211.95924377441406, -0.04121332988142967 ], [ -0.10241180658340454, 212.82949829101562, 0.019722990691661835 ], [ 0.043910011649131775, -211.87844848632812, 0.0414026603102684 ], [ 0.10109928250312805, -212.749755859375, -0.01989826001226902 ], [ -0.021256549283862114, 212.08349609375, -0.024954380467534065 ], [ 0.07984583079814911, 212.58639526367188, -0.06946723163127899 ], [ 0.014608429744839668, -212.00296020507812, 0.02487798035144806 ], [ -0.07868123054504395, -212.50523376464844, 0.06989730894565582 ] ]
[ [ 32.513919830322266, 0.2801710069179535, -0.00013000000035390258 ], [ 0.2801719903945923, 2625.447998046875, -0.44287198781967163 ], [ -0.00013000000035390258, -0.44287198781967163, -6.119828224182129 ] ]
true
null
null
null
null
null
212.829524
212.198773
null
CO_3013902251283763893159441
3013902251283763893159441932040536639520668660293678823797710141535685823640748341423800828921730711715609849679039697405905865663157460925885165427558988
11652177127615988145042044320412143035428123702093273498598764659332666489091993285728803450418999055681037795534872058653546064659092852692487086808192701
[ [ 6.469823837280273, 0, 0 ], [ 0, 4.528876781463623, 0 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 0.000003000000106112566, 0.10376100242137909, 17.05896759033203 ], [ 0.00044299999717622995, 0.1031859964132309, 8.529600143432617 ], [ 6.469342231750488, 3.1320080757141113, 0.0002479999966453761 ], [ 6.4697370529174805, 3.131757974624634, 8.529796600341797 ], [ 3.23504900932312, 0.10321599990129471, 17.059083938598633 ], [ 3.2352640628814697, 0.1038459986448288, 8.529394149780273 ], [ 3.2350549697875977, 3.131643056869507, 0.00002099999983329326 ], [ 3.2343881130218506, 3.13114595413208, 8.529797554016113 ], [ 1.6170510053634644, 1.720818042755127, 4.264719009399414 ], [ 1.6171220541000366, 1.7199569940567017, 12.79446029663086 ], [ 1.6173399686813354, 0.21984100341796875, 4.265003204345703 ], [ 1.6178669929504395, 0.2203119993209839, 12.794355392456055 ], [ 4.852585792541504, 1.7205990552902222, 4.2645039558410645 ], [ 4.852612018585205, 1.7207750082015991, 12.794382095336914 ], [ 4.852707862854004, 0.21980999410152435, 4.264686107635498 ], [ 4.852024078369141, 0.2207610011100769, 12.794837951660156 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_3_mp-601148_elastic_B222_dist03_3_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3423/MD_7545268942500756083383423.json
null
{"materials-project-id": "mp-601148", "temperature": 420, "hash": "7545268942500756083383423508115472060835050507826479236052857752921852413064587840272616777887192257348516647663656088733250101133350678334212486922239358", "id": "MD_7545268942500756083383423"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1003103035251084711477351
10031030352510847114773515475279613711412296349164965108318193227745741587671902553048079241801019567041673180782884124202737122219169776036194323843064693
2025-04-16T20:48:21
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-43.568756
[ [ 0.16893024742603302, 0.12288404256105423, 0.09066449850797653 ], [ 0.2731553912162781, 0.11406897008419037, 0.043815478682518005 ], [ -0.13525982201099396, 0.08099682629108429, -0.020580360665917397 ], [ -0.16457952558994293, 0.1419847160577774, -0.02084985002875328 ], [ 0.1607312709093094, 0.11415287852287292, 0.09661509096622467 ], [ 0.24569672346115112, 0.051043279469013214, 0.10767944902181625 ], [ -0.19008836150169373, 0.1715175211429596, 0.0020394199527800083 ], [ -0.12256351113319397, 0.1976889669895172, -0.03259500116109848 ], [ 0.10736701637506485, -0.1175263524055481, -0.0020715699065476656 ], [ 0.23227262496948242, -0.024608509615063667, -0.023921329528093338 ], [ -0.1282421499490738, -0.08578865230083466, -0.07717610150575638 ], [ -0.30836594104766846, -0.20214560627937317, -0.07213974744081497 ], [ -0.05354626849293709, -0.1468864232301712, 0.02050388976931572 ], [ 0.15957270562648773, -0.11151208728551865, 0.024985849857330322 ], [ -0.18160350620746613, -0.07422321289777756, -0.09425158053636551 ], [ -0.18055887520313263, -0.2563036382198334, -0.11198748648166656 ], [ -0.12505504488945007, 0.11666283756494522, 0.11102771759033203 ], [ -0.27816376090049744, 0.15794697403907776, 0.0753733292222023 ], [ 0.17226611077785492, 0.1644061952829361, -0.0499253012239933 ], [ 0.05483879894018173, 0.37705111503601074, -0.05664630979299545 ], [ -0.12403769791126251, 0.09082254022359848, 0.03291447088122368 ], [ -0.1705528348684311, 0.09322399646043777, -0.0010429200483486056 ], [ 0.12878142297267914, 0.2174428254365921, 0.008076639845967293 ], [ 0.2548200786113739, 0.12367113679647446, 0.06228889152407646 ], [ -0.08095572888851166, -0.3241324722766876, 0.051906369626522064 ], [ -0.20723548531532288, -0.2219730168581009, 0.08521556109189987 ], [ 0.23607471585273743, -0.06862003356218338, -0.06834982335567474 ], [ 0.19784307479858398, -0.11126258224248886, -0.10746733844280243 ], [ -0.19062213599681854, -0.22052298486232758, -0.033114369958639145 ], [ -0.21212328970432281, -0.18749159574508667, -0.010353470221161842 ], [ 0.2254343330860138, -0.12287089228630066, -0.0020228601060807705 ], [ 0.23516714572906494, -0.05994610860943794, -0.028406089171767235 ] ]
[ [ 8.317848205566406, -0.36523300409317017, 0.0767119973897934 ], [ -0.36523398756980896, 21.281137466430664, -3.22702693939209 ], [ 0.0767119973897934, -3.22702693939209, 0.9593700170516968 ] ]
true
null
null
null
null
null
0.385206
0.250864
null
CO_4863258997303697549833667
4863258997303697549833667704603436243814797889492360956897392684983718516217567695488865444359281853774614284990728159754863097856495765855224795989808580
2357367262771214842434302329738208180633491702270756357886437362239152722008108546413086745876211554482380722337530300659702156342708602522463581439659869
[ [ 8.73091983795166, 0, 0 ], [ 0, 9.561304092407227, 2.8683910369873047 ], [ 0, 0, 17.66147232055664 ] ]
[ [ 0.017351999878883362, 0.1723880022764206, 17.68016242980957 ], [ 0.14656999707221985, 0.14927099645137787, 8.852582931518555 ], [ 8.65529727935791, 4.743362903594971, 17.756879806518555 ], [ 8.678306579589844, 4.703989028930664, 8.911776542663574 ], [ 4.418449878692627, 0.11210399866104126, 17.681873321533203 ], [ 4.47525691986084, 0.1698720008134842, 8.856002807617188 ], [ 4.34590482711792, 4.635468006134033, 17.714229583740234 ], [ 4.270862102508545, 4.657626152038574, 8.905006408691406 ], [ 8.68457317352295, 2.4716339111328125, 4.357196807861328 ], [ 8.726841926574707, 2.4379730224609375, 13.202279090881348 ], [ 8.71346378326416, 7.027318000793457, 4.396094799041748 ], [ 0.03469499945640564, 7.0165510177612305, 13.217429161071777 ], [ 4.360736846923828, 2.4832639694213867, 4.318714141845703 ], [ 4.40037202835083, 2.503415107727051, 13.201690673828125 ], [ 4.416679859161377, 6.977461814880371, 4.35151481628418 ], [ 4.308456897735596, 7.162161827087402, 13.265121459960938 ], [ 2.185482978820801, 0.09181299805641174, 4.298058986663818 ], [ 2.152899980545044, 0.05986599996685982, 13.347701072692871 ], [ 2.1523430347442627, 4.606107234954834, 4.475189208984375 ], [ 2.254647970199585, 4.546641826629639, 13.349613189697266 ], [ 6.44571590423584, 0.1172500029206276, 4.453067779541016 ], [ 6.473168849945068, 0.18285000324249268, 13.27764892578125 ], [ 6.540579795837402, 4.627768039703369, 4.458066940307617 ], [ 6.57119083404541, 4.734167098999023, 13.244599342346191 ], [ 2.089979887008667, 2.596605062484741, 17.579557418823242 ], [ 2.1493489742279053, 2.5311648845672607, 8.705620765686035 ], [ 2.253257989883423, 7.038284778594971, 17.681249618530273 ], [ 2.231592893600464, 7.066812992095947, 8.766837120056152 ], [ 6.5086541175842285, 2.510145902633667, 17.643115997314453 ], [ 6.545201778411865, 2.5381290912628174, 8.810012817382812 ], [ 6.60207986831665, 7.034265995025635, 17.665220260620117 ], [ 6.615673065185547, 7.029915809631348, 8.80532455444336 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_2_mp-1180981_elastic_B222_dist03_8_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3187/MD_5911705779542798431413187.json
null
{"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4902030087174701641024777
490203008717470164102477716807433365534877712194444884428681724220033489961868447638087326487275202161157957628303305868404099207084382765085935395061572
2025-04-16T18:04:10
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-43.546993
[ [ 0.14378328621387482, 0.12244755774736404, -0.08375692367553711 ], [ 0.20906129479408264, 0.17098744213581085, -0.10789322108030319 ], [ -0.07684501260519028, 0.055491719394922256, -0.0841430276632309 ], [ -0.18981337547302246, 0.06644237041473389, -0.05751736834645271 ], [ 0.132127046585083, 0.12423475831747055, -0.10161285847425461 ], [ 0.2089385986328125, 0.07444535195827484, -0.08175285905599594 ], [ -0.19774633646011353, 0.07977189123630524, -0.014317899942398071 ], [ -0.03581098094582558, 0.23046481609344482, -0.09096439927816391 ], [ 0.11473207175731659, -0.11517024785280228, 0.008065910078585148 ], [ 0.19101746380329132, 0.08058369159698486, 0.05483479052782059 ], [ -0.15075914561748505, -0.0823071226477623, 0.0843319371342659 ], [ -0.2256929725408554, -0.2748388648033142, 0.07085017114877701 ], [ -0.04426947981119156, -0.04410652071237564, 0.06098375841975212 ], [ 0.06758449971675873, -0.1473168432712555, 0.02822100929915905 ], [ -0.18909476697444916, -0.1255384236574173, 0.09456273913383484 ], [ -0.11435683816671371, -0.21866296231746674, 0.09280457347631454 ], [ -0.1058732196688652, 0.08879178017377853, -0.0345703586935997 ], [ -0.22076112031936646, 0.174896240234375, -0.14258171617984772 ], [ 0.23891405761241913, 0.13590140640735626, -0.03307915851473808 ], [ -0.06554639339447021, 0.25618141889572144, -0.03862470015883446 ], [ -0.11314591765403748, 0.21913695335388184, -0.037479378283023834 ], [ -0.13312016427516937, 0.0975915789604187, -0.05789240077137947 ], [ 0.10730935633182526, 0.21737676858901978, -0.014191909693181515 ], [ 0.2683040201663971, 0.10820622742176056, 0.007390940096229315 ], [ -0.0005615800037048757, -0.22548003494739532, 0.04422206059098244 ], [ -0.24100728332996368, -0.22136782109737396, 0.09268222749233246 ], [ 0.14925037324428558, -0.053352050483226776, 0.062045980244874954 ], [ 0.21405547857284546, -0.09389643371105194, 0.13997888565063477 ], [ -0.19425325095653534, -0.16896946728229523, 0.03560305014252663 ], [ -0.11939503252506256, -0.18660518527030945, 0.005060879979282618 ], [ 0.21936818957328796, -0.1285712569952011, 0.03588275983929634 ], [ 0.15294769406318665, -0.21666550636291504, 0.06258395314216614 ] ]
[ [ 8.558420181274414, -0.2618750035762787, -0.13926100730895996 ], [ -0.2618750035762787, 23.405654907226562, 3.9436919689178467 ], [ -0.13926100730895996, 3.9436919689178467, 1.1585079431533813 ] ]
true
null
null
null
null
null
0.36262
0.231761
null
CO_8258549715046225507213816
8258549715046225507213816330671978316389041728372270885365387927105491595042198438291953185743315694326011882500529592030764464740021830179945332318104963
3808175820868522673258181976815471049401576136045939029642579381329158670469357154344905807719359595870619286964968682411102635622917774089104835839255783
[ [ 8.73091983795166, 0, 0 ], [ 0, 9.561304092407227, -2.8683910369873047 ], [ 0, 0, 17.66147232055664 ] ]
[ [ 0.023027999326586723, 0.17757099866867065, 17.585655212402344 ], [ 0.1170239970088005, 0.11804299801588058, 8.80506706237793 ], [ 8.66547679901123, 4.7644500732421875, -0.006219999864697456 ], [ 8.682266235351562, 4.694250106811523, 8.81592082977295 ], [ 4.412586212158203, 0.1287049949169159, -0.02741600014269352 ], [ 4.466231822967529, 0.16232800483703613, 8.750718116760254 ], [ 4.347931861877441, 4.647587776184082, -0.03310000151395798 ], [ 4.2825140953063965, 4.659468173980713, 8.815482139587402 ], [ 8.692525863647461, 2.4724459648132324, 4.441533088684082 ], [ 8.713468551635742, 2.413182020187378, 13.31018352508545 ], [ 8.705536842346191, 7.019795894622803, 4.482822895050049 ], [ 0.0554330013692379, 7.047574043273926, 13.264101028442383 ], [ 4.363985061645508, 2.474705934524536, 4.4150190353393555 ], [ 4.399102210998535, 2.4995150566101074, 13.286819458007812 ], [ 4.417304992675781, 7.002068996429443, 4.440365791320801 ], [ 4.3112921714782715, 7.135162830352783, 13.333688735961914 ], [ 2.1879351139068604, 0.11482799798250198, 4.262461185455322 ], [ 2.1559500694274902, 0.018484000116586685, 13.290118217468262 ], [ 2.149322032928467, 4.600348949432373, 4.389886856079102 ], [ 2.248652935028076, 4.5561628341674805, 13.274101257324219 ], [ 6.452891826629639, 0.1136389970779419, 4.416203022003174 ], [ 6.487764835357666, 0.16840100288391113, 13.212729454040527 ], [ 6.550589084625244, 4.647028923034668, 4.368089199066162 ], [ 6.550840854644775, 4.7303338050842285, 13.149417877197266 ], [ 2.083198070526123, 2.6007800102233887, -0.0004189999890513718 ], [ 2.1685791015625, 2.535399913787842, 8.793717384338379 ], [ 2.2276909351348877, 7.054935932159424, 0.03420199826359749 ], [ 2.2453908920288086, 7.076335906982422, 8.852893829345703 ], [ 6.530044078826904, 2.507240056991577, 0.0779080018401146 ], [ 6.535999774932861, 2.513050079345703, 8.903742790222168 ], [ 6.608101844787598, 7.031466007232666, 0.05465000122785568 ], [ 6.586978912353516, 7.050354957580566, 8.838791847229004 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_2_mp-1180981_elastic_B222_dist03_9_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3187/MD_5911705779542798431413187.json
null
{"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4913857643672925435615862
4913857643672925435615862079359866530469267652425038350740986265463938170804232785926935575690659149138878283845999601445290443284724221590527177385145793
2025-04-17T17:35:57
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-22.323738
[ [ -0.009969930164515972, 0.009378929622471333, -0.013956580311059952 ], [ -0.012662460096180439, 0.01461314968764782, -0.00029178999830037355 ], [ 0.19745272397994995, -0.0024127198848873377, -0.024135690182447433 ], [ -0.11486443877220154, -0.015353639610111713, 0.0029536799993366003 ], [ -0.0019510899437591434, 0.006083809770643711, -0.024160129949450493 ], [ -0.02082761935889721, -0.017812829464673996, 0.0012923600152134895 ], [ -0.18538996577262878, -0.01526612974703312, -0.020219700410962105 ], [ 0.1477002054452896, 0.01715913973748684, -0.004152060020714998 ], [ 0.16705191135406494, -0.00013595000200439245, 0.008342199958860874 ], [ 0.24628949165344238, 0.025674009695649147, 0.011027899570763111 ], [ 0.09112805873155594, 0.004731589928269386, 0.004218399990350008 ], [ -0.2882033586502075, -0.03724962845444679, 0.019120609387755394 ], [ -0.15725137293338776, 0.001407030038535595, -0.004649579990655184 ], [ -0.24284106492996216, 0.02955338917672634, 0.03020681068301201 ], [ -0.10111278295516968, -0.0020617200061678886, -0.004453049972653389 ], [ 0.28527361154556274, -0.01749028079211712, 0.018777409568428993 ] ]
[ [ 9.289867401123047, -0.04491100087761879, 0.022055000066757202 ], [ -0.04491100087761879, -5.498051166534424, 0.005239000078290701 ], [ 0.02205600030720234, 0.005237999837845564, 0.9284759759902954 ] ]
true
null
null
null
null
null
0.291229
0.145701
null
CO_1119244397429209501811558
11192443974292095018115583865373420976386706006290162116631186634888815441626982525102007713251082268236207462211495767025245371665473033049687488087989344
743248061383079039402106260241102400725156149822278607278795167365622270012999880875022136743680718518509325900576388494407886746871016694610932851151266
[ [ 5.966651916503906, 0, 0 ], [ 0, 7.517283916473389, 0 ], [ 0, 0, 21.570541381835938 ] ]
[ [ 0.00022699999681208283, 0.024007000029087067, 21.550119400024414 ], [ 0.033890001475811005, 7.497272968292236, 8.295110702514648 ], [ 5.930403232574463, 3.801640033721924, 0.01875399984419346 ], [ 5.959619998931885, 3.782418966293335, 8.310215950012207 ], [ 2.993859052658081, 7.499582767486572, 21.55898666381836 ], [ 3.0101890563964844, 0.030434999614953995, 8.279327392578125 ], [ 2.993675947189331, 3.7736051082611084, 0.0013589999871328473 ], [ 2.9436709880828857, 3.7356181144714355, 8.31026554107666 ], [ 1.4611799716949463, 1.8714540004730225, 4.141372203826904 ], [ 1.4668749570846558, 1.8055440187454224, 12.447492599487305 ], [ 1.4830780029296875, 5.622432231903076, 4.1631550788879395 ], [ 1.52217698097229, 5.658381938934326, 12.43946361541748 ], [ 4.491212844848633, 1.854701042175293, 4.124903202056885 ], [ 4.492869853973389, 1.8682340383529663, 12.441549301147461 ], [ 4.5006890296936035, 5.620077133178711, 4.138848781585693 ], [ 4.449595928192139, 5.692866802215576, 12.476499557495117 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_4_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4922507309395415620184181
4922507309395415620184181010113702760976831769006789148326760318979737600783223272761547619023648544226829096973133830007827571709646468869239648644951990
2025-04-16T21:21:36
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-43.413696
[ [ 0.19224874675273895, 0.2045588344335556, 0.0061609698459506035 ], [ 0.1993613988161087, 0.20302748680114746, -0.03195583075284958 ], [ -0.1758173257112503, 0.08608631789684296, -0.038023531436920166 ], [ -0.2381984144449234, 0.06873320788145065, -0.05148639157414436 ], [ 0.220269575715065, 0.23168149590492249, 0.0014893199549987912 ], [ 0.228565514087677, 0.08294309675693512, 0.01179824024438858 ], [ -0.25520405173301697, 0.19280217587947845, 0.01023035030812025 ], [ -0.18955689668655396, 0.22219884395599365, -0.05672258883714676 ], [ -0.05724307894706726, -0.11978986859321594, 0.0010677799582481384 ], [ 0.06807682663202286, 0.03729188069701195, -0.008342429995536804 ], [ 0.08876513689756393, -0.13856619596481323, -0.00013935999595560133 ], [ -0.16418679058551788, -0.3195973038673401, 0.0027414399664849043 ], [ -0.15688665211200714, -0.09595920890569687, 0.018004199489951134 ], [ 0.05237660929560661, -0.11674047261476517, 0.022785209119319916 ], [ 0.0038581399712711573, -0.14819498360157013, 0.009318630211055279 ], [ 0.032186318188905716, -0.32827043533325195, -0.026718679815530777 ], [ 0.09923133999109268, 0.10571316629648209, 0.03421979025006294 ], [ -0.06804195791482925, 0.19289803504943848, -0.0096273897215724 ], [ -0.027439650148153305, 0.12319610267877579, -0.049990538507699966 ], [ -0.11381731182336807, 0.31274235248565674, -0.0625077337026596 ], [ 0.15655186772346497, 0.15555629134178162, -0.026565849781036377 ], [ 0.05426647886633873, 0.11500384658575058, -0.01529643964022398 ], [ -0.09858743846416473, 0.12289837747812271, 0.02466209977865219 ], [ 0.14594951272010803, 0.10749051719903946, 0.08575479686260223 ], [ -0.10043144226074219, -0.31312108039855957, 0.0533292293548584 ], [ -0.2827846109867096, -0.16157172620296478, 0.12805874645709991 ], [ 0.18865767121315002, -0.11080586165189743, -0.005348329897969961 ], [ 0.29786574840545654, -0.15638673305511475, 0.0019096999894827604 ], [ -0.2516523003578186, -0.18897868692874908, -0.0442141517996788 ], [ -0.2775430977344513, -0.13178123533725739, -0.0371037982404232 ], [ 0.17751872539520264, -0.10421915352344513, 0.015930619090795517 ], [ 0.2515769898891449, -0.13080784678459167, 0.036963701248168945 ] ]
[ [ -7.812376022338867, -0.6168259978294373, -0.0663290023803711 ], [ -0.6168259978294373, -7.742633819580078, -0.05344400182366371 ], [ -0.0663290023803711, -0.05344400182366371, 0.6687430143356323 ] ]
true
null
null
null
null
null
0.359315
0.238309
null
CO_1274830649436651903343283
12748306494366519033432833874661935684355008770178173253969030181297705715240348933342025521686592288712460417653074551007902888962888357932745440502112727
11283211848862626577238362158949046329000158572285015746598294372005283180641785219872569690291597512774636344365986384667731523004926958616888280316878262
[ [ 8.73091983795166, 0, 0 ], [ 0, 12.429695129394531, 0 ], [ 0, 0, 17.66147232055664 ] ]
[ [ 0.03663099929690361, 0.21131299436092377, 17.613460540771484 ], [ 0.1412609964609146, 0.14285099506378174, 8.824606895446777 ], [ 8.635915756225586, 4.774356842041016, 0.04317599907517433 ], [ 8.658978462219238, 4.719004154205322, 8.855451583862305 ], [ 4.4447407722473145, 0.13566699624061584, 17.634614944458008 ], [ 4.488190174102783, 0.2072480022907257, 8.789100646972656 ], [ 4.317860126495361, 4.657415866851807, 0.011374000459909439 ], [ 4.276918888092041, 4.678792953491211, 8.852544784545898 ], [ 8.669774055480957, 2.456660032272339, 4.401436805725098 ], [ 8.72044563293457, 2.396394968032837, 13.25683879852295 ], [ 8.715513229370117, 6.995038986206055, 4.461909770965576 ], [ 0.05491900071501732, 7.011476039886475, 13.238720893859863 ], [ 4.3313798904418945, 2.4481430053710938, 4.362925052642822 ], [ 4.3961591720581055, 2.5132908821105957, 13.252114295959473 ], [ 4.435850143432617, 6.9440598487854, 4.397573947906494 ], [ 4.322770118713379, 7.151835918426514, 13.332331657409668 ], [ 2.221545934677124, 0.10996600240468979, 4.239281177520752 ], [ 2.1687591075897217, 0.02047700062394142, 13.33902645111084 ], [ 2.1286840438842773, 4.600407123565674, 4.421870231628418 ], [ 2.2243010997772217, 4.5345139503479, 13.311112403869629 ], [ 6.490324974060059, 0.10006000101566315, 4.431346893310547 ], [ 6.5110650062561035, 0.18215599656105042, 13.238479614257812 ], [ 6.518276214599609, 4.618579864501953, 4.415319919586182 ], [ 6.557776927947998, 4.761302947998047, 13.197781562805176 ], [ 2.07361102104187, 2.60748291015625, 17.623302459716797 ], [ 2.1135950088500977, 2.5288500785827637, 8.763615608215332 ], [ 2.2550549507141113, 7.0676398277282715, 0.03576499968767166 ], [ 2.269463062286377, 7.0532941818237305, 8.819239616394043 ], [ 6.489311218261719, 2.5105209350585938, 0.028826000168919563 ], [ 6.512180805206299, 2.5262811183929443, 8.860780715942383 ], [ 6.614127159118652, 7.034319877624512, 0.04488600045442581 ], [ 6.630258083343506, 7.036248207092285, 8.823265075683594 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_2_mp-1180981_elastic_B222_dist03_2_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3187/MD_5911705779542798431413187.json
null
{"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4925794315738632805347091
4925794315738632805347091813161193714024192957224780908515292834996765421446013090937387089913061145606137972442019369818464803607771609559394081599903341
2025-04-16T19:56:50
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-90.552834
[ [ 0.5430640578269958, -0.00030995000270195305, 0.17890848219394684 ], [ -0.1088469997048378, 0.0008882199763320386, -0.00007154000195441768 ], [ 0.5365828275680542, -0.000522590009495616, 0.17358045279979706 ], [ -0.1028171181678772, -0.0010903800139203668, -0.005717399995774031 ], [ 0.5312751531600952, -0.00008759999764151871, 0.1764286309480667 ], [ -0.10059665888547897, -0.0012973500415682793, -0.007128910161554813 ], [ 0.5339677333831787, -0.000010210000255028717, 0.17189042270183563 ], [ -0.08909737318754196, 0.0008904599817469716, -0.019726619124412537 ], [ 0.10946623235940933, -0.0006110499962233007, -0.0042271302081644535 ], [ -0.5372917056083679, 0.0015485599869862199, -0.1786051243543625 ], [ 0.10069206357002258, 0.0006905299960635602, 0.006014519836753607 ], [ -0.5392758846282959, -0.0010278200497850776, -0.17739175260066986 ], [ 0.09940911829471588, 0.0012184199877083302, 0.008170969784259796 ], [ -0.5382761359214783, 0.0010086200200021267, -0.1746528446674347 ], [ 0.08826491981744766, -0.0004383100022096187, 0.01837898977100849 ], [ -0.5316141843795776, -0.0009832599898800254, -0.17443354427814484 ], [ 0.049464721232652664, -0.0000021200000901444582, 0.2754860818386078 ], [ 0.4234158396720886, 0.00007611000182805583, 0.3553707003593445 ], [ 0.048094771802425385, 0.00009518000297248363, 0.26616615056991577 ], [ 0.4197376072406769, 0.0020503199193626642, 0.35493147373199463 ], [ 0.03526024892926216, 0.0008979900158010423, 0.24657942354679108 ], [ 0.4232185482978821, -0.0009171200217679143, 0.36095428466796875 ], [ 0.04297636076807976, 0.0005432700272649527, 0.25764578580856323 ], [ 0.43139633536338806, 0.00029974000062793493, 0.3721853196620941 ], [ -0.42031824588775635, -0.0009717799839563668, -0.36156678199768066 ], [ -0.037010110914707184, 0.00009213999874191359, -0.247918963432312 ], [ -0.42823827266693115, 0.00005174000034458004, -0.36111271381378174 ], [ -0.045326340943574905, -0.000060289999964879826, -0.2627846598625183 ], [ -0.4363614320755005, -0.00041410999256186187, -0.37976542115211487 ], [ -0.03577864170074463, -0.0007609999738633633, -0.24757061898708344 ], [ -0.43159565329551697, 0.0004395300056785345, -0.37544044852256775 ], [ -0.03359143063426018, -0.001099820015951991, -0.2443242073059082 ], [ 0.534756064414978, -0.0019824299961328506, 0.17086848616600037 ], [ -0.09492512792348862, -0.00031006999779492617, -0.00865946989506483 ], [ 0.5446470379829407, -0.001250389963388443, 0.17381149530410767 ], [ -0.10208006948232651, 0.0016509899869561195, -0.004204929806292057 ], [ 0.5405588150024414, 0.0007105100085027516, 0.1749112904071808 ], [ -0.09779360145330429, -0.00029361998895183206, -0.01245729997754097 ], [ 0.5372399091720581, 0.0006244200048968196, 0.1770777404308319 ], [ -0.10882487148046494, 0.0009941400494426489, 0.013320459984242916 ], [ 0.09940209239721298, -0.0003382599970791489, 0.013440050184726715 ], [ -0.5370463728904724, 0.001429739990271628, -0.17347687482833862 ], [ 0.11329811066389084, -0.0005820699734613299, -0.012231639586389065 ], [ -0.5402409434318542, 0.0005644999910145998, -0.17268067598342896 ], [ 0.09432672709226608, -0.00016071999561972916, 0.010890929959714413 ], [ -0.5337663888931274, -0.0009177299798466265, -0.17777158319950104 ], [ 0.10025007277727127, -0.001545130042359233, -0.00003029000072274357 ], [ -0.5374448895454407, -0.0012159999459981918, -0.17857030034065247 ], [ 0.038592010736465454, 0.0000936700016609393, 0.25135546922683716 ], [ 0.42574936151504517, 0.000776230008341372, 0.37256377935409546 ], [ 0.03899256885051727, 0.0006824100273661315, 0.2567761540412903 ], [ 0.42968425154685974, 0.000059869998949579895, 0.3710194230079651 ], [ 0.05081522837281227, 0.0003243999963160604, 0.27366140484809875 ], [ 0.42610234022140503, -0.0005377299967221916, 0.36427950859069824 ], [ 0.035992298275232315, -0.0005411099991761148, 0.24519528448581696 ], [ 0.42637553811073303, 0.00020210999355185777, 0.3731558620929718 ], [ -0.4300956428050995, -0.000753659987822175, -0.36033692955970764 ], [ -0.044256411492824554, 0.0004306799964979291, -0.2655322253704071 ], [ -0.4272812604904175, -0.00021536000713240355, -0.36139896512031555 ], [ -0.04360448941588402, -0.0003782999992836267, -0.2612761855125427 ], [ -0.433696985244751, 0.001163340057246387, -0.37971970438957214 ], [ -0.03871190920472145, 0.00012430999777279794, -0.2539888322353363 ], [ -0.4228357970714569, 0.0012894299579784274, -0.3602195680141449 ], [ -0.04405482858419418, -0.0001772499963408336, -0.2597951889038086 ] ]
[ [ -8.019918441772461, 0.0014019999653100967, -2.309799909591675 ], [ 0.0014070000033825636, -0.229544997215271, -0.002901999978348613 ], [ -2.309803009033203, -0.002899999963119626, 1.3497370481491089 ] ]
true
null
null
null
null
null
0.578475
0.372485
null
CO_5243177020086345332512310
5243177020086345332512310952606344525625201566957495161476422084740748370798701252570053665084768617777799906441218700366063575165662738355291847300907432
322693883427780589801909716787791046997732411577985776049634634985643479035820510007078166040017801347959897712151362285755915231880020336540093196361307
[ [ 9.206664085388184, 0, 0 ], [ 0, 18.28170394897461, 0 ], [ -5.899487018585205, 0, 19.66495704650879 ] ]
[ [ 1.5707420110702515, 0.001585999969393015, 1.2026220560073853 ], [ 1.5727829933166504, 18.280366897583008, 11.036325454711914 ], [ 1.5682740211486816, 9.143701553344727, 1.205225944519043 ], [ 1.5700880289077759, 9.142428398132324, 11.03732681274414 ], [ 6.174746036529541, 18.280521392822266, 1.2032129764556885 ], [ -3.031022071838379, 0.002019000006839633, 11.035276412963867 ], [ 6.174775123596191, 9.14184284210205, 1.2040690183639526 ], [ -3.035475969314575, 9.139313697814941, 11.037331581115723 ], [ 3.0311570167541504, 18.28117561340332, 8.628121376037598 ], [ 3.031322956085205, 18.27679443359375, 18.461181640625 ], [ 3.032628059387207, 9.139814376831055, 8.629568099975586 ], [ 3.0351130962371826, 9.142210006713867, 18.46064567565918 ], [ -1.5690029859542847, 18.28006362915039, 8.627030372619629 ], [ -1.5690679550170898, 18.280956268310547, 18.460783004760742 ], [ -1.5683859586715698, 9.13965892791748, 8.62795639038086 ], [ -1.5720570087432861, 9.144495010375977, 18.463106155395508 ], [ 0.7316330075263977, 18.280406951904297, 6.115584850311279 ], [ 0.7313039898872375, 18.278594970703125, 15.95491886138916 ], [ 0.7285130023956299, 9.139366149902344, 6.120663166046143 ], [ 0.7339910268783569, 9.137763023376465, 15.954693794250488 ], [ 5.332132816314697, 18.28070831298828, 6.1206488609313965 ], [ -3.873128890991211, 0.001728000002913177, 15.952568054199219 ], [ 5.334772109985352, 9.13875961303711, 6.1199212074279785 ], [ -3.873408079147339, 9.142945289611816, 15.950882911682129 ], [ 3.8681640625, 0.002440999960526824, 3.710690975189209 ], [ 3.8729090690612793, 0.0016120000509545207, 13.541950225830078 ], [ 3.8729500770568848, 9.141583442687988, 3.712968111038208 ], [ 3.872749090194702, 9.141622543334961, 13.54426383972168 ], [ -0.7307800054550171, 0.00037900000461377203, 3.7130539417266846 ], [ -0.732122004032135, 0.0006799999973736703, 13.545456886291504 ], [ -0.7310410141944885, 9.140363693237305, 3.7130420207977295 ], [ -0.7302719950675964, 9.141817092895508, 13.54411506652832 ], [ 3.872602939605713, 4.574026107788086, 1.204630970954895 ], [ 3.8707900047302246, 4.570761203765869, 11.034811019897461 ], [ 3.8712589740753174, 13.714258193969727, 1.2071290016174316 ], [ 3.8727478981018066, 13.708463668823242, 11.037280082702637 ], [ 8.47607421875, 4.569838047027588, 1.2053899765014648 ], [ -0.7302799820899963, 4.571698188781738, 11.037628173828125 ], [ 8.478951454162598, 13.710803985595703, 1.203935980796814 ], [ -0.7326099872589111, 13.70865535736084, 11.035323143005371 ], [ 0.730787992477417, 4.571976184844971, 8.626867294311523 ], [ 0.73191899061203, 4.568599224090576, 18.458690643310547 ], [ 0.728268027305603, 13.710565567016602, 8.631441116333008 ], [ 0.731893002986908, 13.710684776306152, 18.46019744873047 ], [ 5.338164806365967, 4.57068395614624, 8.628803253173828 ], [ -3.872325897216797, 4.5714240074157715, 18.464672088623047 ], [ 5.335639953613281, 13.711882591247559, 8.630337715148926 ], [ -3.874073028564453, 13.715299606323242, 18.46126365661621 ], [ 3.0321240425109863, 4.571616172790527, 6.122252941131592 ], [ 3.0321600437164307, 4.567608833312988, 15.950743675231934 ], [ 3.0329830646514893, 13.709734916687012, 6.119490146636963 ], [ 3.0333468914031982, 13.71361255645752, 15.95146369934082 ], [ -1.5703619718551636, 4.569149971008301, 6.1179327964782715 ], [ -1.5719330310821533, 4.571061134338379, 15.952460289001465 ], [ -1.5711699724197388, 13.712488174438477, 6.120967864990234 ], [ -1.569620966911316, 13.71017837524414, 15.952164649963379 ], [ 1.572558045387268, 4.573459148406982, 3.711437940597534 ], [ 1.5703519582748413, 4.568727016448975, 13.544658660888672 ], [ 1.5709149837493896, 13.711454391479492, 3.710437059402466 ], [ 1.5706089735031128, 13.711003303527832, 13.545666694641113 ], [ 6.17506217956543, 4.568379878997803, 3.713594913482666 ], [ -3.03548002243042, 4.570648193359375, 13.545515060424805 ], [ 6.172496795654297, 13.710490226745605, 3.7104599475860596 ], [ -3.0322680473327637, 13.709282875061035, 13.545801162719727 ] ]
[ true, true, true ]
I64
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
64
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_0_mp-23153_elastic_B222_dist03_11_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1447/MD_4296587622033974276681447.json
null
{"materials-project-id": "mp-23153", "hash": "4296587622033974276681447691913973803644278828475557813089295518527632618355450076702930904731826064635258139944650056751491135668844860087896057758803412", "id": "MD_4296587622033974276681447"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4917733404211138781400536
4917733404211138781400536971650401736696413875840599702014559266376282953131481491820952610468742785284772939870576686541808982871400689361508742224922194
2025-04-16T15:43:51
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-19.263426
[ [ 0.028551390394568443, 0.19355402886867523, 0.5329081416130066 ], [ -0.02176026999950409, 0.25184884667396545, 0.5422912836074829 ], [ 0.03989442065358162, 0.41427481174468994, -0.01589074917137623 ], [ -0.02131054922938347, 0.3959900140762329, -0.017297809943556786 ], [ -0.032398298382759094, 0.2575482130050659, 0.5568098425865173 ], [ 0.007838030345737934, 0.12851007282733917, 0.5242396593093872 ], [ -0.0365983285009861, 0.42303138971328735, -0.006372599862515926 ], [ 0.029423590749502182, 0.49554964900016785, -0.020800409838557243 ], [ 0.03650423884391785, -0.4534865915775299, 0.01291778963059187 ], [ 0.03508768975734711, -0.3441619575023651, 0.017387809231877327 ], [ 0.05268426984548569, -0.18786388635635376, -0.5304586887359619 ], [ -0.09052720665931702, -0.272763729095459, -0.5625767707824707 ], [ -0.031380269676446915, -0.43320000171661377, 0.02702762931585312 ], [ -0.03349154070019722, -0.4075360894203186, 0.005277109798043966 ], [ -0.05192821845412254, -0.19686424732208252, -0.536654531955719 ], [ 0.08951867371797562, -0.2642730474472046, -0.5285277366638184 ] ]
[ [ -7.019696235656738, -0.026378000155091286, -0.0038399999029934406 ], [ -0.02637699991464615, 15.41488265991211, 5.691737174987793 ], [ -0.0038399999029934406, 5.691737174987793, 4.294487953186035 ] ]
true
null
null
null
null
null
0.631734
0.504333
null
CO_1238023190933324752960924
1238023190933324752960924412028535178009597236276257211513900268336698617316172880735122565724503857486200177226060944479493081241237486883477644740691302
12320786761451324150511950985904896697415258757482638993207777368617242505432192345835084808046374230071498655464664658418130749502035070538226456869550094
[ [ 6.469823837280273, 0, 0 ], [ 0, 6.469823837280273, -1.9409470558166504 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 0.00015300000086426735, 0.010381000116467476, 17.0549259185791 ], [ 0.012903999537229538, 6.463510990142822, 6.591616153717041 ], [ 6.455818176269531, 3.2540760040283203, 0.007141000125557184 ], [ 6.467246055603027, 3.2467238903045654, 8.534789085388184 ], [ 3.23887300491333, 6.464412212371826, 15.117417335510254 ], [ 3.2452030181884766, 0.012746999971568584, 8.526507377624512 ], [ 3.239027976989746, 3.243411064147949, 0.0005150000215508044 ], [ 3.219651937484741, 3.229011058807373, 8.534811019897461 ], [ 1.6056840419769287, 1.6116269826889038, 4.262300968170166 ], [ 1.6077500581741333, 1.586648941040039, 12.795584678649902 ], [ 1.61416494846344, 4.845213890075684, 4.267114162445068 ], [ 1.6292999982833862, 4.858827114105225, 12.78893756866455 ], [ 4.858696937561035, 1.6052700281143188, 4.256056785583496 ], [ 4.859436988830566, 1.610448956489563, 12.793270111083984 ], [ 4.862203121185303, 4.844307899475098, 4.257837772369385 ], [ 4.842480182647705, 4.871973037719727, 12.80313491821289 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_3_mp-601148_elastic_B222_dist03_9_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4568/MD_2586628337417982394334568.json
null
{"materials-project-id": "mp-601148", "hash": "2586628337417982394334568822850438826118456502371822589421401478242977949049707815872833323304279177352693040309864444097903864387154520125846438988569827", "id": "MD_2586628337417982394334568"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4923888020786235040798854
492388802078623504079885460296886638663133260057407101311463311611763979620832565679098935949848075448696426889559633378436380408422528627964450310705403
2025-04-16T21:23:51
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-15.681938
[ [ 0.018352650105953217, -0.10997801274061203, 0.02025623992085457 ], [ -0.007898259907960892, -0.05646083876490593, -0.10666675120592117 ], [ 0.1879059076309204, -0.09574759006500244, -0.021499190479516983 ], [ 0.14770017564296722, -0.12314759194850922, -0.026465419679880142 ], [ -0.20727494359016418, 0.0696268230676651, -0.08453980088233948 ], [ 0.035385631024837494, -0.1375408172607422, -0.053151488304138184 ], [ -0.1380283236503601, -0.07541588693857193, 0.034910161048173904 ], [ -0.002527560107409954, -0.053226109594106674, 0.0608229786157608 ], [ -0.008760279975831509, -0.02394770085811615, 0.03389858826994896 ], [ 0.15267956256866455, 0.16739732027053833, 0.09124177694320679 ], [ 0.032704178243875504, -0.01095580030232668, 0.0496201291680336 ], [ -0.11746946722269058, -0.04780799150466919, -0.1258447766304016 ], [ -0.07991796731948853, 0.08738245815038681, 0.1882280707359314 ], [ -0.016222819685935974, 0.20607692003250122, -0.17860566079616547 ], [ 0.0033737600315362215, 0.20357364416122437, 0.11785738170146942 ] ]
[ [ -0.5183929800987244, 0.40122300386428833, 0.07849100232124329 ], [ 0.4012239873409271, -0.4067780077457428, -0.11169599741697311 ], [ 0.0784899964928627, -0.11169599741697311, -0.0966000035405159 ] ]
true
null
null
null
null
null
0.273186
0.168334
null
CO_4798011850790537684065815
4798011850790537684065815863121040547078846475044136445810086121324484559822333848879266375965272184820450860572753635516516840912739974290689358671068
725287837180320409894003205914618267144932002454752002248559283094008300546027367581249748082348874948747927175668346121872493652096463363049463188152427
[ [ 8.289015769958496, 0, 0 ], [ 0, 8.289015769958496, 0 ], [ 0, 0, 8.289015769958496 ] ]
[ [ 0.04396799951791763, 0.13394999504089355, 4.169332027435303 ], [ 0.14000099897384644, 4.134401798248291, 0.092010997235775 ], [ 8.219931602478027, 4.33144998550415, 4.248885154724121 ], [ 4.136918067932129, 0.08026199787855148, 0.13386699557304382 ], [ 4.227208137512207, 0.06430699676275253, 4.194252014160156 ], [ 4.277393817901611, 4.255013942718506, 8.284575462341309 ], [ 4.239251136779785, 4.222766876220703, 4.181417942047119 ], [ 2.0009970664978027, 2.103945016860962, 2.1700971126556396 ], [ 1.9915709495544434, 2.0756969451904297, 6.303287982940674 ], [ 2.0762939453125, 6.10935115814209, 2.095099925994873 ], [ 2.07956600189209, 6.257511138916016, 6.274099826812744 ], [ 6.358390808105469, 2.214859962463379, 2.1231489181518555 ], [ 6.275529861450195, 2.036742925643921, 6.184803009033203 ], [ 6.351452827453613, 6.239638805389404, 2.1370790004730225 ], [ 6.370415210723877, 6.243279933929443, 6.21917200088501 ] ]
[ true, true, true ]
I15
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
15
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_4_mp-684663_vacancies_Vac_0_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1424/MD_4170555091941978862451424.json
null
{"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4937504628312879038522230
493750462831287903852223076927764125935045492828118564825306826756747819119054280368386503844705886473239958278260050925034247421067138525462947375842824
2025-04-16T16:55:24
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-43.233101
[ [ -0.15499241650104523, -0.2010156512260437, 0.09424330294132233 ], [ -0.03603972867131233, 0.2951844334602356, -0.058012329041957855 ], [ -0.011311589740216732, 0.14607572555541992, -0.03945491835474968 ], [ -0.1845201551914215, 0.3487430810928345, -0.0332338884472847 ], [ -0.05396224185824394, -0.04843587055802345, -0.02149146981537342 ], [ 0.057204630225896835, -0.009352830238640308, -0.013192400336265564 ], [ -0.19948631525039673, -0.40903499722480774, 0.06293798983097076 ], [ 0.004092580173164606, 0.11573813110589981, 0.040066201239824295 ], [ -0.2597999572753906, -0.29535290598869324, 0.02503453940153122 ], [ 0.4801773726940155, -0.0019077600445598364, 0.059504829347133636 ], [ 0.04789379984140396, 0.22643627226352692, -0.002488079946488142 ], [ 0.059290941804647446, 0.2571432590484619, 0.09345895051956177 ], [ -0.4221230149269104, 0.1889616847038269, 0.04534241929650307 ], [ -0.4406137466430664, 0.48842141032218933, 0.04280845820903778 ], [ -0.12338331341743469, -0.37032026052474976, 0.02367693930864334 ], [ 0.12617933750152588, -0.3649001717567444, -0.050137318670749664 ], [ -0.10300616174936295, 0.04881091043353081, 0.09285327047109604 ], [ -0.08614517748355865, 0.14530272781848907, -0.06707681715488434 ], [ 0.38620489835739136, 0.04300137981772423, -0.10357797145843506 ], [ -0.2311873584985733, 0.1880340427160263, -0.09285803884267807 ], [ 0.6078658103942871, 0.0322326198220253, -0.08058799058198929 ], [ 0.08664555102586746, -0.8179431557655334, -0.05419567972421646 ], [ -0.13009555637836456, 0.13767367601394653, 0.03132762014865875 ], [ 0.13424932956695557, -0.054101940244436264, 0.026665279641747475 ], [ 0.2691653072834015, 0.18223953247070312, -0.017242390662431717 ], [ -0.07284270972013474, -0.021305179223418236, 0.06144440174102783 ], [ 0.054546941071748734, 0.26524022221565247, -0.021263519302010536 ], [ -0.12347082048654556, -0.18256181478500366, 0.0133582204580307 ], [ -0.2974770963191986, -0.0010795800480991602, -0.0205259807407856 ], [ 0.22237300872802734, -0.3848467469215393, 0.008054099977016449 ], [ 0.3945199251174927, 0.05291339010000229, -0.04548278823494911 ] ]
[ [ 1.7202459573745728, -0.6083040237426758, 0.11602500081062317 ], [ -0.6083040237426758, -3.0064890384674072, 0.023621000349521637 ], [ 0.11602599918842316, 0.0236200001090765, 0.7025120258331299 ] ]
true
null
null
null
null
null
0.824303
0.322958
null
CO_6688438594114330443372693
6688438594114330443372693985582414192878326474251759417749517285365708608510310551373026444309822612149244646784535530939741161577795136500379488351414285
1609285933366759977364743495679524163221819434825684558217892596236692266065700470489349375983719275450820498946759475109744125773880504885317129810497496
[ [ 8.73091983795166, 0, 0 ], [ 0, 9.561304092407227, 0 ], [ 0, 0, 17.66147232055664 ] ]
[ [ 0.08632300049066544, 0.10931599885225296, 8.818017959594727 ], [ 0.12565499544143677, 4.798777103424072, 0.09311000257730484 ], [ 0.00216599996201694, 4.935547828674316, 8.952934265136719 ], [ 4.362464904785156, 0.06936199963092804, 0.04628099873661995 ], [ 4.3976969718933105, 0.04750100150704384, 8.905755996704102 ], [ 4.459890842437744, 4.929049015045166, 0.04763299971818924 ], [ 4.468771934509277, 4.8792009353637695, 8.852677345275879 ], [ 8.65484619140625, 2.3570189476013184, 4.494009971618652 ], [ 8.707064628601074, 2.405318021774292, 13.259126663208008 ], [ 8.695870399475098, 7.086052894592285, 4.504515171051025 ], [ 0.01955999992787838, 7.173455238342285, 13.28891372680664 ], [ 4.5394768714904785, 2.444962978363037, 4.411962985992432 ], [ 4.4137749671936035, 2.3704209327697754, 13.203564643859863 ], [ 4.500510215759277, 7.189961910247803, 4.497549057006836 ], [ 4.500107765197754, 7.182992935180664, 13.242020606994629 ], [ 2.1680641174316406, 0.12153100222349167, 4.558512210845947 ], [ 2.263930082321167, 0.0016710000345483422, 13.136696815490723 ], [ 2.2364768981933594, 4.762642860412598, 4.545907974243164 ], [ 2.135780096054077, 4.7407917976379395, 13.352563858032227 ], [ 6.658192157745361, 9.474104881286621, 4.5590338706970215 ], [ 6.485464096069336, 0.03773299977183342, 13.318767547607422 ], [ 6.591160774230957, 4.888399124145508, 4.500258922576904 ], [ 6.581862926483154, 4.739212989807129, 13.254630088806152 ], [ 2.140378952026367, 2.5407209396362305, 0.03244100138545036 ], [ 2.1046481132507324, 2.552216053009033, 8.877730369567871 ], [ 2.2172799110412598, 7.3020758628845215, 17.638456344604492 ], [ 2.251112937927246, 7.229491233825684, 8.905815124511719 ], [ 6.615346908569336, 2.480976104736328, 0.05283299833536148 ], [ 6.6448140144348145, 2.4309051036834717, 8.892645835876465 ], [ 6.597027778625488, 7.220180988311768, 0.06302300095558167 ], [ 6.592807769775391, 7.2288079261779785, 8.948468208312988 ] ]
[ true, true, true ]
I31
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
31
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_2_mp-1180981_vacancies_Vac_0_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0856/MD_1231647772709173437930856.json
null
{"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4939418634212514147406080
4939418634212514147406080123610480838834961712693166649768001973904924349323229103666455395927746485484526564436514505134887951155519266583278082658350662
2025-04-16T20:10:30
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-16.17952
[ [ 0.014120150357484818, 0.031262919306755066, -1.3532605171203613 ], [ -0.29406046867370605, -0.2521043121814728, 1.2253637313842773 ], [ 0.5574663281440735, 0.8567677736282349, -0.9198504686355591 ], [ -0.09725932031869888, -0.06893069297075272, 1.0415416955947876 ], [ -0.023152129724621773, 0.056283190846443176, -0.4665456712245941 ], [ 0.585880696773529, 0.008033080026507378, 1.0420094728469849 ], [ -0.3120211660861969, -0.1871969848871231, -0.9876216053962708 ], [ 0.06591185182332993, 0.10543598234653473, 0.5472185015678406 ], [ 0.2495243400335312, 0.13000281155109406, -0.05250120908021927 ], [ 0.027531979605555534, -0.1354260891675949, 0.32017359137535095 ], [ -0.12131986767053604, 0.30246540904045105, 0.2425377070903778 ], [ -0.47984209656715393, -0.22557875514030457, 0.23273661732673645 ], [ -0.27174896001815796, -0.27953916788101196, -0.0966406986117363 ], [ 0.0034828600473701954, -0.039149001240730286, 0.07815509289503098 ], [ -0.25684651732444763, -0.32187432050704956, -0.3464372456073761 ], [ 0.35158687829971313, 0.019338050857186317, -0.5067276954650879 ] ]
[ [ 28.929773330688477, 2.4644229412078857, -1.208920955657959 ], [ 2.4644229412078857, 20.260677337646484, 0.5167449712753296 ], [ -1.208920955657959, 0.5167449712753296, 17.152629852294922 ] ]
true
null
null
null
null
null
1.375116
0.725405
null
CO_3491174784760701401840201
3491174784760701401840201280614703706373707209178797888779187971500528883638098690314944373858842272451824513790518613178698719738830796791928074038236542
11654343937139401864517161304005862338780118927207380323704265910180996098496374303428615356940329508596844908690835417672465609438890913140948306357913946
[ [ 8.289015769958496, 0, 0 ], [ 0, 8.289015769958496, 0 ], [ -2.4867050647735596, 0, 8.289015769958496 ] ]
[ [ 2.7891480922698975, 1.3629570007324219, 0.6142539978027344 ], [ 3.471318006515503, 7.941134929656982, 3.176326036453247 ], [ 1.5662469863891602, 4.31724214553833, 0.8094589710235596 ], [ 2.2822420597076416, 2.718364953994751, 3.6374549865722656 ], [ 5.715549945831299, 7.9998369216918945, 0.6097649931907654 ], [ 6.8480682373046875, 7.665985107421875, 3.978943109512329 ], [ 6.35817813873291, 4.705619812011719, 0.19850799441337585 ], [ -0.5780079960823059, 4.4988322257995605, 3.454770088195801 ], [ 5.250418186187744, 2.430030107498169, 2.447253942489624 ], [ 5.49882698059082, 2.097348928451538, 5.813185214996338 ], [ 4.3443098068237305, 5.165730953216553, 2.977773904800415 ], [ 3.688462018966675, 6.599915027618408, 6.016924858093262 ], [ -0.19882699847221375, 1.7455320358276367, 1.7159459590911865 ], [ 1.2739959955215454, 2.0794548988342285, 6.245048999786377 ], [ 0.7102559804916382, 7.18999719619751, 1.4073090553283691 ], [ -0.9439150094985962, 6.083169937133789, 6.63117790222168 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter3_4_mp-684663_elastic_B222_dist03_11_105_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5116/MD_4078305070143412340585116.json
null
{"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1005170970166999856216031
10051709701669998562160313255486422307847928295472299721538540969682511010765377729162147280462035232867090212052115513269019968889785124947262590400657636
2025-04-16T21:22:14
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-22.346966
[ [ -0.0013005100190639496, 0.004255170002579689, 0.008456120267510414 ], [ -0.0032493500038981438, 0.003594029927626252, -0.00047644998994655907 ], [ 0.0686735063791275, -0.002057800069451332, 0.0015492499805986881 ], [ -0.03783835843205452, -0.0039852699264883995, 0.0006306800059974194 ], [ 0.00039231000118888915, 0.001423769979737699, 0.00452540023252368 ], [ -0.007246510125696659, -0.004755679983645678, 0.00008486000297125429 ], [ -0.06304728239774704, -0.004302130080759525, 0.0039633698761463165 ], [ 0.048221688717603683, 0.004624390043318272, -0.0016411299584433436 ], [ 0.054558441042900085, 0.000008590000106778461, 0.002652490045875311 ], [ 0.08248774707317352, 0.007567139808088541, -0.006813500076532364 ], [ 0.02943149022758007, 0.0014560299459844828, 0.0013514399761334062 ], [ -0.1003415584564209, -0.010905059985816479, -0.003244060091674328 ], [ -0.051508210599422455, 0.0003530799876898527, -0.0009382300195284188 ], [ -0.08351094275712967, 0.010651599615812302, -0.001328640035353601 ], [ -0.032522451132535934, -0.0005985400057397783, -0.0008384599932469428 ], [ 0.09677617251873016, -0.007463919930160046, -0.007997870445251465 ] ]
[ [ 9.428689956665039, -0.004052000120282173, 0.019178999587893486 ], [ -0.004052000120282173, -5.504271984100342, 0.0023320000618696213 ], [ 0.01917799934744835, 0.0023320000618696213, 1.3671610355377197 ] ]
true
null
null
null
null
null
0.100985
0.048768
null
CO_5887241686964607512214593
5887241686964607512214593507154800105473313336009709890814216571604563775852114725104700816509264030456712988131416466306094989441998293815293318646064438
546581505635144762713606673935271493597720363559457880801837844572793337400129183568504915578736440037382045064641889959884092715509963380916380195984020
[ [ 5.966651916503906, 0, 0 ], [ 0, 7.517283916473389, 0 ], [ 4.977817058563232, 0, 16.592723846435547 ] ]
[ [ 4.977903842926025, 0.007668000180274248, 16.586288452148438 ], [ 5.977489948272705, 7.510879993438721, 8.295961380004883 ], [ 5.9549479484558105, 3.77238392829895, 0.006087000016123056 ], [ 5.964478015899658, 3.766249895095825, 8.300786018371582 ], [ 7.964513778686523, 7.511623859405518, 16.589128494262695 ], [ 2.9919259548187256, 0.009738000109791756, 8.290914535522461 ], [ 2.986754894256592, 3.7634339332580566, 0.0005249999812804163 ], [ 2.970557928085327, 3.7512729167938232, 8.300806999206543 ], [ 1.4818140268325806, 1.8768069744110107, 4.146000862121582 ], [ 7.450230121612549, 1.8557289838790894, 12.445401191711426 ], [ 1.4888620376586914, 5.632996082305908, 4.152966022491455 ], [ 7.468245983123779, 5.644512176513672, 12.442828178405762 ], [ 4.480274200439453, 1.8714519739151, 4.140745162963867 ], [ 4.4808549880981445, 1.8757619857788086, 12.443487167358398 ], [ 4.4832658767700195, 5.6322479248046875, 4.145202159881592 ], [ 4.466687202453613, 5.655516147613525, 12.454663276672363 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_1_mp-639751_elastic_B222_dist03_10_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6767/MD_6949183642639005157256767.json
null
{"materials-project-id": "mp-639751", "temperature": 105, "hash": "6949183642639005157256767329308332964160605370861819996176187384208981355638967817217821492438917960130227014552963596785783367282904641174301315014523202", "id": "MD_6949183642639005157256767"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1005550353949242682345288
10055503539492426823452886724730615824176607285590490270734380709174678952332866536139264671230555363086422516841949129748669775016852993491861644286964924
2025-04-16T20:17:40
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-89.113625
[ [ -0.5863355398178101, 0.01737893931567669, 4.392087936401367 ], [ -0.058229900896549225, 0.0036104999016970396, 0.09135314077138901 ], [ -0.5683925151824951, -0.0032772000413388014, 4.343721866607666 ], [ -0.028883760794997215, -0.004630629904568195, 0.06647081673145294 ], [ -0.5585548281669617, 0.023662419989705086, 4.391222953796387 ], [ -0.02582176961004734, -0.004689670167863369, 0.06963305920362473 ], [ -0.5777587294578552, -0.0028667498845607042, 4.244405746459961 ], [ 0.027923809364438057, 0.004927259869873524, 0.014848539605736732 ], [ 0.06224768981337547, -0.0029904500115662813, -0.09993413835763931 ], [ 0.5645230412483215, -0.02662540040910244, -4.382768630981445 ], [ 0.024533400312066078, 0.002798069966956973, -0.07094190269708633 ], [ 0.5725507736206055, 0.0028535600285977125, -4.244426250457764 ], [ 0.022557780146598816, 0.0044932798482477665, -0.0685172975063324 ], [ 0.5671205520629883, -0.015553359873592854, -4.370457649230957 ], [ -0.023878220468759537, -0.0028266599401831627, -0.01352620031684637 ], [ 0.5816299915313721, 0.006665839813649654, -4.367921352386475 ], [ -0.06576578319072723, 0.001294040004722774, 0.14835381507873535 ], [ 0.04593532904982567, 0.0027876400854438543, -0.5025866031646729 ], [ -0.06352724134922028, 0.001503119943663478, 0.08104328066110611 ], [ 0.02378736063838005, 0.0040857200510799885, -0.4879590570926666 ], [ -0.11663410067558289, 0.0050840601325035095, 0.00802330020815134 ], [ 0.048159658908843994, 0.002268220065161586, -0.4671083688735962 ], [ -0.07960301637649536, 0.0032860799692571163, 0.07490961253643036 ], [ 0.0783291831612587, -0.0014596900437027216, -0.41020986437797546 ], [ -0.021408839151263237, -0.0014913500053808093, 0.4770173132419586 ], [ 0.10205592960119247, -0.0002642800100147724, -0.018309269100427628 ], [ -0.07263260334730148, -0.0029179200064390898, 0.43165820837020874 ], [ 0.06634523719549179, 0.0012025999603793025, -0.08263564854860306 ], [ -0.0964222401380539, -0.0024967798963189125, 0.36083534359931946 ], [ 0.11611872166395187, -0.005496790166944265, -0.028651060536503792 ], [ -0.07610833644866943, -0.0025574099272489548, 0.42310115694999695 ], [ 0.11580587923526764, -0.00732401991263032, -0.002550190081819892 ], [ -0.5525543689727783, 0.03589870035648346, 4.025866985321045 ], [ -0.0012082400498911738, -0.0013070199638605118, 0.0632825493812561 ], [ -0.5419709086418152, 0.021883700042963028, 3.9277989864349365 ], [ -0.031592559069395065, 0.006692550145089626, 0.07666120678186417 ], [ -0.565769612789154, -0.011658440344035625, 4.479991912841797 ], [ -0.016620419919490814, -0.0011710500111803412, 0.04285551980137825 ], [ -0.5346733331680298, -0.02986633963882923, 4.337939739227295 ], [ -0.06028643995523453, 0.003063489915803075, 0.15237702429294586 ], [ 0.021266229450702667, -0.0012650300050154328, -0.03234497830271721 ], [ 0.5557586550712585, -0.03503260016441345, -4.035317897796631 ], [ 0.07602086663246155, -0.001736670034006238, -0.1479598879814148 ], [ 0.5574840307235718, -0.022204939275979996, -3.9544131755828857 ], [ -0.004298639949411154, -0.0006261999951675534, -0.054336030036211014 ], [ 0.5786567330360413, 0.012561170384287834, -4.5006256103515625 ], [ 0.021494999527931213, -0.006337389815598726, -0.09569156914949417 ], [ 0.5352783203125, 0.032070331275463104, -4.34756326675415 ], [ -0.09225551784038544, 0.0019167599966749549, 0.02992355078458786 ], [ 0.06729546934366226, -0.0019180700182914734, -0.40784522891044617 ], [ -0.10428736358880997, 0.003637210000306368, 0.05942884087562561 ], [ 0.05724873021245003, -0.0028467699885368347, -0.40895649790763855 ], [ -0.05514020845293999, 0.0012185199884697795, 0.12377984076738358 ], [ 0.05029670149087906, 0.0008538499823771417, -0.43746256828308105 ], [ -0.11783540993928909, -0.002944620093330741, 0.009805849753320217 ], [ 0.06669207662343979, -0.0002833099861163646, -0.42004644870758057 ], [ -0.05433638021349907, -0.00019145999976899475, 0.46996042132377625 ], [ 0.0732230395078659, 0.0016405199421569705, -0.09642484784126282 ], [ -0.05313536152243614, -0.0010394699638709426, 0.48686033487319946 ], [ 0.0825468897819519, 0.000165489997016266, -0.0874321311712265 ], [ -0.10750945657491684, -0.0020380299538373947, 0.3914685845375061 ], [ 0.10302986949682236, 0.000656060001347214, -0.06227288022637367 ], [ -0.03839578106999397, 0.0012651600409299135, 0.4877583384513855 ], [ 0.08543755114078522, -0.0013794000260531902, -0.07688204199075699 ] ]
[ [ 10.377127647399902, -0.01348899956792593, -28.027389526367188 ], [ -0.01349399983882904, -0.24401499330997467, 0.13350699841976166 ], [ -28.027387619018555, 0.1335040032863617, 110.43927001953125 ] ]
true
null
null
null
null
null
4.53769
1.238539
null
CO_1302149085169207780118993
13021490851692077801189931768981366948005948592675904010258253006443385143251848859135969002081944645759612562737890410254146307778888318398781221457618676
6987902693505509867657109152259347398029141563981686667103559879314508267024168058595737940963862848075996815782643309154077310861620385979435542959108742
[ [ 9.206664085388184, 0, 0 ], [ 0, 18.28170394897461, 0 ], [ 5.899487018585205, 0, 19.66495704650879 ] ]
[ [ 1.568856954574585, 0.006219000089913607, 1.2182949781417847 ], [ 10.786477088928223, 18.276487350463867, 11.036413192749023 ], [ 1.5592459440231323, 9.151973724365234, 1.2283949851989746 ], [ 10.775993347167969, 9.147000312805176, 11.040294647216797 ], [ 6.1748809814453125, 18.277122497558594, 1.2206029891967773 ], [ 6.181365013122559, 0.007876000367105007, 11.032292366027832 ], [ 6.17496395111084, 9.1447172164917, 1.2237319946289062 ], [ 6.16404390335083, 9.13485336303711, 11.040246963500977 ], [ 3.025899887084961, 18.279638290405273, 8.626477241516113 ], [ 12.236161231994629, 18.262496948242188, 18.44216537475586 ], [ 3.03159499168396, 9.136801719665527, 8.63216495513916 ], [ 12.250972747802734, 9.146157264709473, 18.44028091430664 ], [ 7.641563892364502, 18.27530288696289, 8.622257232666016 ], [ 7.644320964813232, 18.27876091003418, 18.440624237060547 ], [ 7.6439127922058105, 9.136190414428711, 8.625944137573242 ], [ 7.632664203643799, 9.155085563659668, 18.449705123901367 ], [ 9.938788414001465, 18.276636123657227, 6.1023077964782715 ], [ 9.9375581741333, 18.269567489624023, 15.959293365478516 ], [ 9.926609992980957, 9.135053634643555, 6.122050762176514 ], [ 9.948020935058594, 9.12879753112793, 15.9584321975708 ], [ 5.324361801147461, 18.277820587158203, 6.121903896331787 ], [ 5.329955101013184, 0.006750000175088644, 15.950157165527344 ], [ 5.334712028503418, 9.13268756866455, 6.119149208068848 ], [ 5.328906059265137, 9.149023056030273, 15.94365119934082 ], [ 3.8573551177978516, 0.009530000388622284, 3.7081780433654785 ], [ 13.082613945007324, 0.0062939999625086784, 13.533885955810547 ], [ 3.875977039337158, 9.143699645996094, 3.7170119285583496 ], [ 13.081942558288574, 9.143861770629883, 13.542839050292969 ], [ 8.477754592895508, 0.0014779999619349837, 3.7172598838806152 ], [ 8.472691535949707, 0.0026469998992979527, 13.547565460205078 ], [ 8.476758003234863, 9.138944625854492, 3.717292070388794 ], [ 8.4799165725708, 9.144609451293945, 13.542359352111816 ], [ 3.8713319301605225, 4.584537029266357, 1.2256050109863281 ], [ 3.8672659397125244, 4.571732997894287, 11.03046703338623 ], [ 3.8660991191864014, 13.722947120666504, 1.2352160215377808 ], [ 3.8748719692230225, 13.700300216674805, 11.040125846862793 ], [ 8.475212097167969, 4.568112850189209, 1.229233980178833 ], [ 8.479437828063965, 4.5753889083862305, 11.041440963745117 ], [ 8.486495018005371, 13.709383010864258, 1.223351001739502 ], [ 8.470284461975098, 13.701041221618652, 11.03257942199707 ], [ 9.935882568359375, 4.57647705078125, 8.621665000915527 ], [ 9.94328784942627, 4.563241004943848, 18.432952880859375 ], [ 9.926109313964844, 13.708495140075684, 8.639378547668457 ], [ 9.943187713623047, 13.708928108215332, 18.438955307006836 ], [ 5.348337173461914, 4.571434020996094, 8.629199028015137 ], [ 14.54311466217041, 4.574338912963867, 18.45562744140625 ], [ 5.338511943817139, 13.713632583618164, 8.635136604309082 ], [ 14.536231994628906, 13.727027893066406, 18.442535400390625 ], [ 3.0291969776153564, 4.575074195861816, 6.128194808959961 ], [ 12.236112594604492, 4.5594258308410645, 15.943110466003418 ], [ 3.032533884048462, 13.705257415771484, 6.11744499206543 ], [ 12.24073600769043, 13.720390319824219, 15.945920944213867 ], [ 7.635879039764404, 4.565443992614746, 6.111448764801025 ], [ 7.629787921905518, 4.57290506362915, 15.949771881103516 ], [ 7.632643222808838, 13.715997695922852, 6.123154163360596 ], [ 7.638838768005371, 13.70698356628418, 15.948643684387207 ], [ 1.5793100595474243, 4.582268238067627, 3.7110869884490967 ], [ 10.777432441711426, 4.563793182373047, 13.544364929199219 ], [ 1.5728950500488281, 13.71196460723877, 3.707200050354004 ], [ 10.778446197509766, 13.710206031799316, 13.548314094543457 ], [ 6.17936897277832, 4.562432765960693, 3.719412088394165 ], [ 6.164402961730957, 4.571294784545898, 13.547750473022461 ], [ 6.169441223144531, 13.70820426940918, 3.707292079925537 ], [ 6.176925182342529, 13.70348834991455, 13.548846244812012 ] ]
[ true, true, true ]
I64
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
64
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_0_mp-23153_elastic_B222_dist03_10_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1447/MD_4296587622033974276681447.json
null
{"materials-project-id": "mp-23153", "hash": "4296587622033974276681447691913973803644278828475557813089295518527632618355450076702930904731826064635258139944650056751491135668844860087896057758803412", "id": "MD_4296587622033974276681447"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1005671552747772882050212
10056715527477728820502124109964749084249336161519393078052996802647744303214879638824541145735321651770667561841709894019014743825434165809634491080947012
2025-04-16T18:24:30
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-22.297285
[ [ -0.08231429010629654, -0.02481834962964058, 0.09195782244205475 ], [ -0.1704150140285492, 0.27221372723579407, 0.004538679961115122 ], [ 0.35342535376548767, -0.17187084257602692, -0.14429612457752228 ], [ -0.001347690005786717, -0.26587769389152527, -0.04551418125629425 ], [ -0.016886090859770775, 0.2591923177242279, 0.009972860105335712 ], [ -0.10811483860015869, -0.34393393993377686, 0.10831121355295181 ], [ -0.2501378655433655, -0.07558047026395798, -0.012019610032439232 ], [ 0.27726680040359497, 0.32958516478538513, -0.06880050152540207 ], [ 0.3123995363712311, -0.09341475367546082, 0.00931658037006855 ], [ 0.2716955244541168, 0.49705103039741516, -0.004931100178509951 ], [ 0.09047412872314453, 0.04900544136762619, -0.1112416610121727 ], [ -0.3167116343975067, -0.2513613998889923, 0.09850803762674332 ], [ -0.22647063434123993, 0.10106582194566727, 0.08376801759004593 ], [ -0.23244920372962952, 0.1279272735118866, 0.09263070672750473 ], [ -0.1791304051876068, -0.037425488233566284, 0.03299964964389801 ], [ 0.27839189767837524, -0.3720383644104004, -0.14486464858055115 ] ]
[ [ 0.3320299983024597, -0.004759000148624182, 0.13444499671459198 ], [ -0.004759000148624182, 0.4226120114326477, -0.028171999379992485 ], [ 0.13444499671459198, -0.028171999379992485, 0.4304969906806946 ] ]
true
null
null
null
null
null
0.566483
0.321591
null
CO_1249542626420494628904161
12495426264204946289041619533090334425553408130377913102357015164931842182555656346483988708289270506861097192180704992941600214980765221320531986737799829
996533960657639804713561361629439383586376115234569686439488563405479106222856625314284896081448668951100174483107337796383888441253869447466557397329177
[ [ 6.469823837280273, 0, 0 ], [ 0, 6.469823837280273, 0 ], [ 0, 0, 22.177001953125 ] ]
[ [ 0.023763999342918396, 0.1669439971446991, 22.06259536743164 ], [ 0.15125499665737152, 6.449141025543213, 8.516681671142578 ], [ 6.365694999694824, 3.422863006591797, 0.08691000193357468 ], [ 6.382849216461182, 3.280284881591797, 8.613800048828125 ], [ 3.2533669471740723, 6.45951509475708, 22.091432571411133 ], [ 3.3780128955841064, 0.06301700323820114, 8.441910743713379 ], [ 3.2079150676727295, 3.267458915710449, 0.008940000087022781 ], [ 3.1100680828094482, 3.2114551067352295, 8.601964950561523 ], [ 1.548941969871521, 1.552827000617981, 4.2284770011901855 ], [ 1.566802978515625, 1.4379509687423706, 12.804778099060059 ], [ 1.640679955482483, 4.7700419425964355, 4.344468116760254 ], [ 1.668539047241211, 4.774342060089111, 12.791942596435547 ], [ 4.854190826416016, 1.4898370504379272, 4.129032135009766 ], [ 4.863320827484131, 1.6836899518966675, 12.80341911315918 ], [ 4.91242790222168, 4.741543769836426, 4.214343070983887 ], [ 4.830760955810547, 4.987679958343506, 12.96870231628418 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_3_mp-601148_elastic_B222_dist03_4_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2193/MD_1280003686627844399572193.json
null
{"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1004048266120920369887846
10040482661209203698878468296909211193285503752679356127341573312354816768519488596132322829470338862151526126329823877213664143201115366513032585676326789
2025-04-16T15:43:48
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-17.46159
[ [ 0.7421995997428894, -0.2992059886455536, -0.0005361699732020497 ], [ 0.6800847053527832, -0.3130117356777191, 0.013267540372908115 ], [ 0.7964460849761963, -0.30730140209198, -0.01572076976299286 ], [ 0.7754732966423035, -0.3150160014629364, 0.015865199267864227 ], [ 0.29976311326026917, -0.12326235324144363, 0.011008179746568203 ], [ 0.32202112674713135, -0.14816300570964813, -0.010759719647467136 ], [ 0.26993924379348755, -0.156381294131279, -0.004212929867208004 ], [ 0.31826597452163696, -0.1373886913061142, -0.0017971700290217996 ], [ -0.2774430215358734, 0.1252296417951584, -0.011471379548311234 ], [ -0.2923003137111664, 0.1558893471956253, 0.016608519479632378 ], [ -0.29914119839668274, 0.12981346249580383, -0.0019176900386810303 ], [ -0.31587865948677063, 0.1080709919333458, 0.003689100034534931 ], [ -0.8022993206977844, 0.31610146164894104, 0.018300790339708328 ], [ -0.7804065942764282, 0.33278390765190125, -0.01825254037976265 ], [ -0.7283556461334229, 0.3035414516925812, 0.04284258931875229 ], [ -0.7083003520965576, 0.3294404447078705, -0.05690436065196991 ] ]
[ [ 9.683276176452637, 3.757150888442993, 0.03511499986052513 ], [ 3.757150888442993, 3.364617109298706, -0.009093999862670898 ], [ 0.03511499986052513, -0.009093999862670898, 13.677648544311523 ] ]
true
null
null
null
null
null
0.862519
0.572403
null
CO_2858473712341059305885977
2858473712341059305885977045626406436329524269525875463478019887547110628523977010582060175258779327243286345580425685914966290678911383580970946596195858
12348460301920573796502211689118330724598093049810378141102650298682600582757794134399276773354196708004644809813134555167320669597269158752012264032831961
[ [ 8.289015769958496, -2.4867050647735596, 0 ], [ 0, 8.289015769958496, 0 ], [ 0, 0, 8.289015769958496 ] ]
[ [ 0.002372999908402562, 0.00534699996933341, 8.283699035644531 ], [ 0.011176000349223614, 8.28277587890625, 4.14418888092041 ], [ 8.281658172607422, 1.6681480407714844, 0.004982000216841698 ], [ 0.0005779999773949385, 4.149803161621094, 4.148159980773926 ], [ 4.148209095001221, -0.005047000013291836, 8.286048889160156 ], [ 4.152538776397705, 0.007608999963849783, 4.140018939971924 ], [ 4.1482977867126465, 4.14804220199585, 0.0004130000015720725 ], [ 4.134899139404297, 4.138041973114014, 4.148166179656982 ], [ 2.0631821155548096, 2.070574998855591, 2.0704479217529297 ], [ 2.064595937728882, 2.0532479286193848, 6.217498779296875 ], [ 2.0689890384674072, 6.213067054748535, 2.0761868953704834 ], [ 2.0795860290527344, 6.222537994384766, 6.21536922454834 ], [ 6.218813896179199, 2.066749095916748, 2.0661509037017822 ], [ 6.219344139099121, 2.070297956466675, 6.215892791748047 ], [ 6.221312999725342, 6.2130208015441895, 2.0698370933532715 ], [ 6.207559108734131, 6.232192039489746, 6.225065231323242 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_4_mp-684663_elastic_B222_dist03_7_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8107/MD_1545835760503329540808107.json
null
{"materials-project-id": "mp-684663", "hash": "154583576050332954080810780869531351397745028842662713331716072333886724095228214720357090372294517229466803110229253842441597637030686025269611168386177", "id": "MD_1545835760503329540808107"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1004623229452919833506179
1004623229452919833506179436527169197407751582012000989886902911357600816116293116181427162298287526603491168226547073545895382597903598745545409090598847
2025-04-16T18:08:36
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
12.16875
[ [ 0.005716919898986816, 13.65337085723877, -0.007324699778109789 ], [ 0.004176040180027485, 13.656027793884277, -0.0020977400708943605 ], [ 0.008874730207026005, -13.602808952331543, 0.0076599400490522385 ], [ -0.014332899823784828, -13.605101585388184, 0.0025620500091463327 ], [ -0.0012126299552619457, 13.655150413513184, -0.001817820011638105 ], [ 0.008922940120100975, 13.645753860473633, -0.006021189969033003 ], [ -0.01336382981389761, -13.603835105895996, 0.0016512899892404675 ], [ 0.0011852900497615337, -13.594857215881348, 0.005588899832218885 ], [ 0.009734390303492546, 13.59959602355957, -0.00337033998221159 ], [ 0.007975050248205662, 13.610873222351074, 0.001932400045916438 ], [ 0.011028279550373554, -13.650592803955078, 0.004507729783654213 ], [ -0.011462509632110596, -13.661269187927246, -0.0028808200731873512 ], [ -0.013644319958984852, 13.601229667663574, -0.0028156701009720564 ], [ -0.00952684972435236, 13.607330322265625, -0.006575999781489372 ], [ -0.007120640017092228, -13.652023315429688, 0.0016052999999374151 ], [ 0.013023209758102894, -13.658793449401855, 0.007398339919745922 ] ]
[ [ 104.41633605957031, 0.02958099916577339, 0.000011000000085914508 ], [ 0.02958099916577339, 303.8245544433594, -0.06702300161123276 ], [ 0.000012000000424450263, -0.06702300161123276, 0.34272500872612 ] ]
true
null
null
null
null
null
13.661274
13.628668
null
CO_2395328106321268201468822
2395328106321268201468822870954735955334444232364387421987265413004973179387320806579496401302689951555493958293811203780220816174340686317729214867231510
8611227886319464214779872682106806896226836789443910470853532265472532814787851936247316857241016506721892115244496973494639175430200299982756892360187773
[ [ 5.966651916503906, 0, 0 ], [ 0, 5.262098789215088, 0 ], [ 0, 0, 16.592723846435547 ] ]
[ [ 0.0001539999939268455, 0.3659589886665344, 16.59208869934082 ], [ 0.0009190000128000975, 0.3652009963989258, 8.296283721923828 ], [ 5.965779781341553, 3.394507884979248, 0.0006079999729990959 ], [ 5.966272830963135, 3.3938119411468506, 8.296733856201172 ], [ 2.983553886413574, 0.36514198780059814, 16.592426300048828 ], [ 2.984196901321411, 0.3653460144996643, 8.29583740234375 ], [ 2.9834680557250977, 3.393721103668213, 0.00007400000322377309 ], [ 2.9822380542755127, 3.3937509059906006, 8.296812057495117 ], [ 1.490975022315979, 2.2439799308776855, 4.147936820983887 ], [ 1.4909859895706177, 2.2435379028320312, 12.444659233093262 ], [ 1.4916110038757324, 0.010382999666035175, 4.148620128631592 ], [ 1.4924449920654297, 0.010134000331163406, 12.444360733032227 ], [ 4.475234031677246, 2.2437450885772705, 4.147592067718506 ], [ 4.475461959838867, 2.2446858882904053, 12.44430923461914 ], [ 4.475550174713135, 0.010178999975323677, 4.148013114929199 ], [ 4.474369049072266, 0.011222000233829021, 12.445439338684082 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_3_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1003358651514012020766629
10033586515140120207666292534055429564036681285811465510135704509013005382172601284434676049955649772883697929276157628774743203226519475921925586281972717
2025-04-16T18:46:05
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-20.779587
[ [ -0.25691959261894226, 0.10520856827497482, -0.24212545156478882 ], [ -0.07581768929958344, 0.5725167393684387, 0.33302369713783264 ], [ -0.03596875071525574, 0.20418274402618408, 0.02576380968093872 ], [ -0.8068914413452148, 0.11908716708421707, -0.956633985042572 ], [ 1.1333339214324951, 0.03539332002401352, 0.5717900991439819 ], [ 0.44419100880622864, -0.4294479787349701, -0.5932130217552185 ], [ 1.5073707103729248, -0.5613030195236206, -1.0959113836288452 ], [ -0.07652492821216583, 0.11935663223266602, 0.3447442054748535 ], [ 0.05909823998808861, -0.42148834466934204, -0.4397869110107422 ], [ -0.21167486906051636, 0.06222115084528923, 0.1508799046278 ], [ -0.23015697300434113, 0.13569621741771698, 0.4600529372692108 ], [ -0.3153837025165558, -0.171059712767601, -0.732284665107727 ], [ 0.24111464619636536, 0.13912269473075867, 1.4955123662948608 ], [ 0.10475937277078629, 0.050711940973997116, -0.06717903167009354 ], [ -0.8545504212379456, 0.5667294263839722, 0.45378848910331726 ], [ -0.6258151531219482, -0.5275490880012512, 0.29167312383651733 ] ]
[ [ 16.61825180053711, -0.7251089811325073, 1.115401029586792 ], [ -0.7251099944114685, 4.297134876251221, 0.7615309953689575 ], [ 1.115401029586792, 0.7615309953689575, 19.427215576171875 ] ]
true
null
null
null
null
null
1.946343
0.801201
null
CO_1235572290032602735078967
12355722900326027350789675820778685980448370943628753662811447968887321050574784713067710628491983977204703431067975496354608111474692616424313712848592466
9026296166629398257135884902022560665463889154998237791494276158701442996591061837361234127474738564270968455414930283187900874415594988689491414201332318
[ [ 7.756648063659668, 0, 0 ], [ 0, 7.517283916473389, 0 ], [ 0, 0, 16.592723846435547 ] ]
[ [ 0.432437002658844, 1.3613829612731934, 14.458645820617676 ], [ 6.248054027557373, 5.8764519691467285, 8.558650016784668 ], [ 5.975203990936279, 4.963016033172607, 14.473690032958984 ], [ 3.9754719734191895, 1.3475639820098877, 10.964092254638672 ], [ 2.202038049697876, 1.2207510471343994, 16.418230056762695 ], [ 0.6519629955291748, 5.719353199005127, 6.876927852630615 ], [ 7.141226768493652, 3.7151999473571777, 2.017695903778076 ], [ 2.538316011428833, 1.2241239547729492, 8.281250953674316 ], [ 2.9680659770965576, 0.8519139885902405, 2.6052839756011963 ], [ 1.7449400424957275, 4.770116806030273, 11.72046184539795 ], [ 3.0695250034332275, 4.853596210479736, 5.542202949523926 ], [ 6.190097808837891, 1.3567620515823364, 12.582362174987793 ], [ 3.053088903427124, 1.2099519968032837, 5.235668182373047 ], [ 3.766752004623413, 4.499179840087891, 15.936986923217773 ], [ 5.2120280265808105, 4.425525188446045, 3.624917984008789 ], [ 3.900646924972534, 5.226099014282227, 10.037447929382324 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter3_1_mp-639751_elastic_B222_dist03_0_420_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1003577693937517864453740
10035776939375178644537404857713543067433178564223176367108266888677022885341122006631104505877625088844973098969929380287664343398150445719911556265655358
2025-04-16T20:58:52
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-42.084827
[ [ 0.13580338656902313, -0.0017558999825268984, 0.0005875300266779959 ], [ 0.14669500291347504, 0.010374490171670914, -0.003068879945203662 ], [ 0.1415109932422638, 0.00032446999102830887, -0.0009523599874228239 ], [ 0.1323254257440567, -0.005982370115816593, -0.0020001099910587072 ], [ -0.46060654520988464, 0.02451488934457302, 0.0025743499863892794 ], [ -0.4454684853553772, -0.020645979791879654, -0.0018117999425157905 ], [ -0.4655926525592804, -0.02290605939924717, 0.00024259999918285757 ], [ -0.4348665177822113, 0.037136100232601166, -0.010056709870696068 ], [ 0.14040139317512512, -0.0053974599577486515, -0.0020798000041395426 ], [ 0.15787982940673828, 0.012570600025355816, 0.0009684700053185225 ], [ 0.13491910696029663, 0.0051998598501086235, -0.002698000054806471 ], [ 0.12925362586975098, 0.0028080600313842297, 0.003035709960386157 ], [ -0.48093104362487793, 0.01303028967231512, -0.001877540023997426 ], [ -0.46109065413475037, -0.0034571499563753605, 0.007458469830453396 ], [ -0.47699642181396484, -0.019393889233469963, -0.004427600186318159 ], [ -0.4299030303955078, -0.03983626887202263, -0.0035699799191206694 ], [ 0.4531666934490204, 0.0012435299577191472, 0.017265010625123978 ], [ 0.4336380660533905, 0.02409468963742256, -0.00532223004847765 ], [ 0.480676531791687, -0.0016822200268507004, -0.005586749874055386 ], [ 0.4386024475097656, -0.006971070077270269, -0.005170479882508516 ], [ -0.1105186715722084, 0.0008538300171494484, -0.0017767200479283929 ], [ -0.14006608724594116, -0.00006893999670865014, 0.0000342800012731459 ], [ -0.1403047889471054, 0.007419459987431765, 0.0019261999987065792 ], [ -0.12824973464012146, 0.011258330196142197, 0.001024259952828288 ], [ 0.47706338763237, -0.00932340044528246, 0.004807159770280123 ], [ 0.42891591787338257, -0.013147099874913692, 0.013098759576678276 ], [ 0.44664567708969116, -0.0025694200303405523, -0.004948189947754145 ], [ 0.4547557830810547, 0.003608369966968894, 0.0019254799699410796 ], [ -0.152372345328331, 0.0017333399737253785, -0.0015515600098297 ], [ -0.12423314899206161, -0.008927050046622753, -0.00015113000699784607 ], [ -0.12229202687740326, 0.008946550078690052, -0.00015096999413799495 ], [ -0.1586434692144394, -0.0031408800277858973, 0.0023353800643235445 ] ]
[ [ -17.07060432434082, -0.03253300115466118, -0.0037380000576376915 ], [ -0.03253300115466118, -26.774629592895508, -0.00003600000127335079 ], [ -0.0037380000576376915, -0.00003600000127335079, 0.29291900992393494 ] ]
true
null
null
null
null
null
0.481111
0.296089
null
CO_4119492208760588540575618
4119492208760588540575618083652864099478074592104872282903813599851194350131957592794736833032325432512072408554922513565627888824348071917840377963879525
8025232285437293431263626000464224933770428707899576885432802437367872042529269145367187210311389025419088715095495943825389593571922668629235877048560599
[ [ 11.35019588470459, 0, 0 ], [ 0, 9.561304092407227, 0 ], [ 0, 0, 17.66147232055664 ] ]
[ [ 0.001069999998435378, 0.0047969999723136425, 17.65789794921875 ], [ 0.007670999970287085, 9.557476043701172, 8.830877304077148 ], [ 11.343984603881836, 4.789178848266602, 0.004110000096261501 ], [ 11.349907875061035, 4.785417079925537, 8.83383560180664 ], [ 4.367459774017334, 9.557939529418945, 17.659643173217773 ], [ 4.3706817626953125, 0.006064999848604202, 8.82778263092041 ], [ 4.367541790008545, 4.783682823181152, 0.0006980000180192292 ], [ 4.357540130615234, 4.776243209838867, 8.833847045898438 ], [ 11.345134735107422, 2.3888800144195557, 4.4144158363342285 ], [ 11.346203804016113, 2.375955104827881, 13.247032165527344 ], [ 11.34947395324707, 7.168031215667725, 4.418686866760254 ], [ 0.0071829999797046185, 7.175102233886719, 13.245452880859375 ], [ 4.368668079376221, 2.3856029510498047, 4.411194801330566 ], [ 4.369058132171631, 2.3882319927215576, 13.245857238769531 ], [ 4.370490074157715, 7.1675639152526855, 4.41392707824707 ], [ 4.360246181488037, 7.181829929351807, 13.25271224975586 ], [ 2.1845879554748535, 9.557588577270508, 4.40205717086792 ], [ 2.183263063430786, 9.552251815795898, 13.252862930297852 ], [ 2.1753909587860107, 4.776381969451904, 4.417036056518555 ], [ 2.1911959648132324, 4.77164888381958, 13.252199172973633 ], [ 6.540647029876709, 9.558479309082031, 4.416996002197266 ], [ 6.544425964355469, 0.00521499989554286, 13.245924949645996 ], [ 6.548423767089844, 4.774594783782959, 4.414850234985352 ], [ 6.543609142303467, 4.78695011138916, 13.24095344543457 ], [ 2.172719955444336, 2.3976430892944336, 17.657398223876953 ], [ 2.1863598823547363, 2.3951940536499023, 8.822966575622559 ], [ 2.1868340969085693, 7.173248767852783, 0.002643000101670623 ], [ 2.1858959197998047, 7.17336893081665, 8.829792022705078 ], [ 6.550065040588379, 2.391561985015869, 0.0028979999478906393 ], [ 6.5457658767700195, 2.392443895339966, 8.833312034606934 ], [ 6.549304962158203, 7.169658184051514, 0.0028649999294430017 ], [ 6.551214218139648, 7.173939228057861, 8.829353332519531 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_2_mp-1180981_elastic_B222_dist03_0_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5142/MD_6531078691025594104585142.json
null
{"materials-project-id": "mp-1180981", "hash": "653107869102559410458514281423538895872150029232392130801686970693274945128086488043021726666140739981502625209884839478367144782696676957923299924429741", "id": "MD_6531078691025594104585142"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1003835222071606568164371
10038352220716065681643717413564034422084332989278562907866397988805453145902694903140987309910049000241194703552121862824384734764959263321165159267504512
2025-04-16T20:41:36
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-21.517742
[ [ -0.2495049238204956, 0.011196490377187729, 0.040360890328884125 ], [ 0.014829530380666256, -0.15656208992004395, -0.35536518692970276 ], [ 0.008471610024571419, -0.12954799830913544, -0.06105810031294823 ], [ -0.020458180457353592, -0.2493704855442047, -0.017558900639414787 ], [ 0.3529176115989685, 0.09406706690788269, 0.059390660375356674 ], [ 0.27790001034736633, 0.5158169865608215, 0.22402207553386688 ], [ -0.11354708671569824, 0.13382960855960846, -0.03351990133523941 ], [ -0.26427897810935974, -0.07401391863822937, 0.11325258016586304 ], [ -0.0993155837059021, -0.5028316974639893, -0.28335681557655334 ], [ 0.275157630443573, 0.0380265899002552, -0.06837458163499832 ], [ -0.009691210463643074, 0.060574721544981, 0.046097539365291595 ], [ -0.0968431904911995, -0.03182357922196388, 0.051810480654239655 ], [ 0.19396111369132996, 0.940394401550293, 0.26657652854919434 ], [ -0.1019415408372879, -0.19375386834144592, -0.11638619750738144 ], [ -0.06797999143600464, -0.6117633581161499, -0.02313441038131714 ], [ -0.09970422834157944, 0.15609440207481384, 0.1576090157032013 ] ]
[ [ -6.172194004058838, 0.39133399724960327, -0.2848869860172272 ], [ 0.39133399724960327, 6.172789096832275, -0.2435470074415207 ], [ -0.2848869860172272, -0.2435470074415207, 4.3457350730896 ] ]
true
null
null
null
null
null
0.996507
0.354701
null
CO_6428554334450646940550143
6428554334450646940550143858776280226893826453925066340564155096826366986217773321631413254563463781172667551058901156492181070732195940444145053586045585
1895253202327712038550325283543574794863962740461655688063283146620803712427644201143050653450902813752243546166393049472441259407514382897542556031202514
[ [ 5.966651916503906, 0, 0 ], [ 0, 7.848275184631348, 0 ], [ 0, 3.0803909301757812, 15.89294719696045 ] ]
[ [ 4.913204193115234, 5.24484395980835, 1.0021389722824097 ], [ 5.845987796783447, 2.6994669437408447, 8.942357063293457 ], [ 5.2650041580200195, 1.3482040166854858, 0.7661340236663818 ], [ 4.734830856323242, 6.3279900550842285, 8.687005043029785 ], [ 1.8296140432357788, 5.103594779968262, 0.5944420099258423 ], [ 2.8197081089019775, 2.1415369510650635, 8.364219665527344 ], [ 2.296678066253662, 1.0959359407424927, 0.5477970242500305 ], [ 1.7253350019454956, 6.7806501388549805, 8.786225318908691 ], [ 2.4654030799865723, 4.987692832946777, 5.190049171447754 ], [ 2.141921043395996, 6.863022804260254, 12.88452434539795 ], [ 1.931249976158142, 8.646342277526855, 4.525055885314941 ], [ 2.619508981704712, 3.055042028427124, 12.569254875183105 ], [ 5.430065155029297, 4.207790851593018, 4.802276134490967 ], [ 5.1617751121521, 7.139257907867432, 13.04884147644043 ], [ 4.885512828826904, 1.0072649717330933, 4.958743095397949 ], [ 5.600717067718506, 2.8834879398345947, 12.649069786071777 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_9_420_8", "I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_9_420_18", "I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_9_420_30", "I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_9_420_34" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1003833375416474981396214
10038333754164749813962148228365019415091180693886331381671781203481631212768938867528118940204059448666804065738007774300294316079313182897041026461258790
2025-04-16T16:08:14
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-13.658883
[ [ 0.5217370986938477, 0.32778599858283997, 0.27804937958717346 ], [ 0.6588186025619507, -0.18266279995441437, -0.09050343930721283 ], [ -0.21498316526412964, -0.5493384599685669, 0.668621838092804 ], [ 0.1461447924375534, 0.10101558268070221, -0.2564229369163513 ], [ 0.09462545812129974, 0.032886210829019547, -0.0019280200358480215 ], [ -0.7187475562095642, 0.22574613988399506, -0.12286724150180817 ], [ -0.12053492665290833, -0.15626010298728943, 0.027669670060276985 ], [ 0.4742416441440582, 0.21445274353027344, 0.20633095502853394 ], [ 0.08583740890026093, -0.4656766951084137, 0.29632332921028137 ], [ -0.14386360347270966, -0.1123424619436264, -0.3980672061443329 ], [ 0.286600261926651, 0.34239986538887024, -0.16140830516815186 ], [ 0.019031669944524765, -0.5357640385627747, -0.02783201076090336 ], [ -0.45840218663215637, -0.03306752070784569, -0.2309388965368271 ], [ -0.3103516697883606, 0.2738800048828125, 0.03979825973510742 ], [ -0.23279474675655365, 0.4172995686531067, -0.6437411904335022 ], [ -0.08762802928686142, 0.0997227132320404, 0.4169074594974518 ] ]
[ [ 27.421855926513672, -0.029485000297427177, 3.0419108867645264 ], [ -0.029485000297427177, 28.57139015197754, -0.9551690220832825 ], [ 3.0419108867645264, -0.9551690220832825, 32.562137603759766 ] ]
true
null
null
null
null
null
0.891653
0.523092
null
CO_4839574538731408395099391
4839574538731408395099391704111624745515437330912349640243759684294164980376618098786205324875772115358003578354747404538197627048374827518076640188729022
5828251025410476465548592822114653176686275244954055079549929936915401043730167636427635844718522081649511619826668535670727770808766043291688157922741001
[ [ 6.469823837280273, 0, 0 ], [ 0, 4.528876781463623, 0 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 5.149810791015625, 3.9838979244232178, 15.789070129394531 ], [ 1.4507219791412354, 1.8204469680786133, 7.982862949371338 ], [ 3.661405086517334, 2.051935911178589, 0.9293810129165649 ], [ 5.615899085998535, 4.1268310546875, 6.982665061950684 ], [ 1.810284972190857, 4.331707954406738, 16.305591583251953 ], [ 4.58988618850708, 2.02925705909729, 8.988073348999023 ], [ 0.3551729917526245, 2.0092411041259766, 1.1457610130310059 ], [ 0.1156110018491745, 4.174928188323975, 10.129417419433594 ], [ 0.3536030054092407, 1.9131239652633667, 4.835663795471191 ], [ 2.5255630016326904, 1.6741080284118652, 11.15875244140625 ], [ 1.9521219730377197, 4.133090972900391, 3.262065887451172 ], [ 4.544308185577393, 3.9060580730438232, 12.427152633666992 ], [ 3.64530611038208, 1.8646219968795776, 5.5735697746276855 ], [ 3.3737590312957764, 1.779384970664978, 14.367480278015137 ], [ 5.105432987213135, 4.068350791931152, 3.418684959411621 ], [ 1.039896011352539, 4.00970983505249, 13.177650451660156 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter3_3_mp-601148_elastic_B222_dist03_3_420_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3423/MD_7545268942500756083383423.json
null
{"materials-project-id": "mp-601148", "temperature": 420, "hash": "7545268942500756083383423508115472060835050507826479236052857752921852413064587840272616777887192257348516647663656088733250101133350678334212486922239358", "id": "MD_7545268942500756083383423"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1004052702950948208888977
10040527029509482088889776594315709907448635037285923612340908808769557363695798807616528613626084162970088266678429883493780316680252253958106984611423673
2025-04-16T16:33:13
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-20.108587
[ [ 0.0692410096526146, 0.014034279622137547, 0.018286269158124924 ], [ 0.07606718689203262, -0.1970723569393158, 0.04111849144101143 ], [ 0.40499594807624817, -0.014323430135846138, 0.01633239910006523 ], [ 0.003450969932600856, -0.023199109360575676, -0.009683899581432343 ], [ -0.12175727635622025, 0.03180653974413872, -0.01707128994166851 ], [ -0.07982862740755081, 0.2145237922668457, -0.0005824299878440797 ], [ -0.3507278263568878, -0.03821413964033127, -0.033330418169498444 ], [ 0.6339375972747803, -0.052337661385536194, 0.009395509958267212 ], [ 0.2541649341583252, 0.019686710089445114, 0.0479121208190918 ], [ 0.2026800960302353, 0.01982961967587471, 0.0003186299873050302 ], [ 0.10921397805213928, -0.00124509003944695, 0.03742821887135506 ], [ -0.6256877779960632, -0.016936879605054855, -0.03508839011192322 ], [ -0.2129957228899002, 0.021677950397133827, -0.018952950835227966 ], [ -0.20802047848701477, 0.053124070167541504, -0.02994544990360737 ], [ -0.15441098809242249, -0.03122149035334587, -0.026237450540065765 ] ]
[ [ 7.582374095916748, -0.0000779999973019585, 0.07559700310230255 ], [ -0.0000779999973019585, -7.4992170333862305, -0.039260998368263245 ], [ 0.07559700310230255, -0.039260998368263245, 0.873615026473999 ] ]
true
null
null
null
null
null
0.636164
0.257492
null
CO_2867987047263757933841067
286798704726375793384106744790845545813859179017629634375987585174340997883362652652046917045505698027968560839659210353878830546360528791306788915721356
8128827796607792411922788849077514795314763037992464057384814016038334628083320508130026083370339456663981165527559864887057100291254394341712657245990358
[ [ 5.966651916503906, 0, 0 ], [ 0, 7.517283916473389, 0 ], [ 0, 0, 16.592723846435547 ] ]
[ [ 0.06432600319385529, 0.10661700367927551, 8.347304344177246 ], [ 0.08168099820613861, 3.748663902282715, 0.00483600003644824 ], [ 5.919347763061523, 3.903067111968994, 8.438862800598145 ], [ 3.0233709812164307, 0.11673899739980698, 0.039021000266075134 ], [ 3.0917420387268066, 7.5034918785095215, 8.305721282958984 ], [ 3.0966720581054688, 3.9271440505981445, 16.56633758544922 ], [ 3.040477991104126, 3.807548999786377, 8.37197208404541 ], [ 1.4242570400238037, 1.87717604637146, 4.204309940338135 ], [ 1.4872779846191406, 1.904358983039856, 12.479410171508789 ], [ 1.4990860223770142, 5.5692830085754395, 4.241885185241699 ], [ 1.5655360221862793, 5.702722072601318, 12.582940101623535 ], [ 4.607594966888428, 1.969323992729187, 4.179488182067871 ], [ 4.543015003204346, 1.8619329929351807, 12.439837455749512 ], [ 4.571258068084717, 5.624032020568848, 4.20867395401001 ], [ 4.602485179901123, 5.701321125030518, 12.45960521697998 ] ]
[ true, true, true ]
I15
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
15
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_1_mp-639751_vacancies_Vac_0_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1005825323392240620601439
10058253233922406206014397503422022293894318860657938932018702267195371955610512623344610474224846130602005116127898067451874457670373701559900246401982376
2025-04-16T21:51:00
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-97.003784
[ [ -0.02262796089053154, -0.011022410355508327, 0.021752409636974335 ], [ -0.035481568425893784, 0.0034400098957121372, -0.0031216200441122055 ], [ 0.07021114975214005, -0.006663380190730095, -0.101706363260746 ], [ 0.0013818700099363923, -0.006446000188589096, -0.03337540104985237 ], [ -0.004390339832752943, 0.006437960080802441, -0.027575179934501648 ], [ 0.004978610202670097, -0.0034671900793910027, -0.03606522083282471 ], [ -0.0363849513232708, 0.007380620110780001, 0.02078578993678093 ], [ 0.07136011123657227, 0.00663152989000082, -0.10600821673870087 ], [ 0.045921698212623596, -0.0011967000318691134, -0.007244059816002846 ], [ 0.04125729948282242, 0.01622552052140236, -0.017034700140357018 ], [ -0.0089570302516222, 0.004305390175431967, 0.028194589540362358 ], [ -0.0718819722533226, 0.0010583499679341912, 0.10077878832817078 ], [ -0.005190500058233738, 0.004918910097330809, 0.03641192987561226 ], [ -0.0039224401116371155, -0.0014636799460276961, 0.0354706309735775 ], [ -0.07044743001461029, -0.0041511100716888905, 0.1058327779173851 ], [ 0.03791758045554161, -0.010716070421040058, -0.037126630544662476 ], [ 0.041231829673051834, 0.004010539967566729, 0.09734152257442474 ], [ -0.026630399748682976, 0.006392870098352432, -0.084530308842659 ], [ 0.04800061881542206, 0.0031226701103150845, 0.011191139928996563 ], [ -0.037019070237874985, 0.016721349209547043, -0.09505967795848846 ], [ -0.03466270864009857, 0.007130720186978579, -0.0861300528049469 ], [ -0.01446032989770174, -0.005307389888912439, -0.058871109038591385 ], [ 0.02269594930112362, 0.002756380010396242, -0.003512999974191189 ], [ 0.038222361356019974, -0.0019060600316151977, 0.031454429030418396 ], [ 0.04644842818379402, -0.0073522902093827724, 0.07509715110063553 ], [ 0.006146410014480352, 0.0006559300236403942, 0.07329817861318588 ], [ -0.026742059737443924, -0.0038077400531619787, 0.010412409901618958 ], [ -0.04024548828601837, -0.00011174000246683136, -0.014742320403456688 ], [ -0.06461682170629501, -0.000371600006474182, -0.08255992829799652 ], [ 0.025742849335074425, -0.004875179845839739, 0.06418762356042862 ], [ -0.029523659497499466, 0.0006882299785502255, -0.01727570965886116 ], [ 0.031627241522073746, -0.010571770370006561, 0.09995906800031662 ], [ -0.02685404010117054, -0.006919019855558872, 0.014593170024454594 ], [ 0.03659813106060028, -0.0019732899963855743, -0.04182545095682144 ], [ 0.017286499962210655, -0.0010456499876454473, -0.09790539741516113 ], [ -0.003102439921349287, 0.007085660006850958, -0.02217818982899189 ], [ 0.05933874845504761, -0.0008327899849973619, -0.10905718058347702 ], [ 0.01735766977071762, -0.0005633599939756095, -0.06768830865621567 ], [ -0.029990479350090027, -0.0018613999709486961, -0.03233421966433525 ], [ -0.04317659139633179, 0.002948120003566146, 0.07531236857175827 ], [ -0.01217138022184372, -0.0009020200232043862, 0.08047191798686981 ], [ -0.044162388890981674, 0.0035821800120174885, 0.10191892832517624 ], [ 0.058144908398389816, -0.0027552300598472357, -0.07115078717470169 ], [ 0.01969189941883087, 0.0024033200461417437, 0.025867419317364693 ], [ -0.04318562150001526, -0.000989499967545271, 0.05281488969922066 ], [ 0.026165910065174103, 0.0023686098866164684, -0.044733159244060516 ], [ -0.009293559938669205, -0.009525960311293602, 0.0006166099919937551 ], [ -0.012416570447385311, -0.005260230042040348, 0.07174454629421234 ], [ 0.006007450167089701, 0.004900929983705282, -0.06246820092201233 ], [ 0.017703739926218987, 0.0035559700336307287, 0.03340302035212517 ], [ -0.008551440201699734, 0.004881659988313913, -0.02663131058216095 ], [ 0.014528320170938969, -0.0025078500621020794, 0.018905069679021835 ], [ 0.054755549877882004, -0.0016627999721094966, 0.06563027948141098 ], [ 0.003971070051193237, -0.004049070179462433, -0.020566530525684357 ], [ -0.0284244604408741, -0.006208669859915972, -0.08313459903001785 ], [ 0.006882030051201582, -0.00010060000204248354, -0.0010890900157392025 ], [ -0.01764513924717903, -0.00458490988239646, 0.057924918830394745 ], [ -0.02971070073544979, -0.000581329979468137, -0.027941370382905006 ], [ 0.007941650226712227, -0.0045731100253760815, 0.07032520323991776 ], [ -0.01623605005443096, -0.002872510114684701, -0.014703569933772087 ], [ -0.05750742927193642, 0.005693370010703802, -0.05129199102520943 ], [ 0.009252520278096199, 0.0030511498916894197, 0.018726330250501633 ], [ 0.03934590145945549, 0.0076924702152609825, 0.09290727972984314 ], [ -0.012508469633758068, -0.0007133400067687035, -0.006494250148534775 ] ]
[ [ -0.7145289778709412, 0.0036720000207424164, 0.30330899357795715 ], [ 0.0036780000664293766, -0.3514539897441864, -0.0000670000008540228 ], [ 0.3033120036125183, -0.0000670000008540228, -0.271793007850647 ] ]
true
null
null
null
null
null
0.127961
0.061062
null
CO_9039356726304470327350034
9039356726304470327350034430800521260802715987526853940675865558029351885615003284551615746978306538053949366567106050102151279519819644225035571965673690
13041052474180235514602555539453495313932009600569981390367392334466004813110803407125609021233636145414403720531691841253211711781663583632130022737594061
[ [ 9.206664085388184, 0, 0 ], [ 0, 23.76621437072754, 0 ], [ 0, 0, 19.66495704650879 ] ]
[ [ 1.5714689493179321, 0.007934999652206898, 1.197111964225769 ], [ 1.5826489925384521, 23.759523391723633, 11.035887718200684 ], [ 1.5592230558395386, 9.155119895935059, 1.2099970579147339 ], [ 1.5691970586776733, 9.148738861083984, 11.040867805480957 ], [ 6.178228855133057, 23.760303497314453, 1.2000130414962769 ], [ 6.18369722366333, 0.010111000388860703, 11.030595779418945 ], [ 6.178335189819336, 9.145825386047363, 1.2043559551239014 ], [ 6.16146993637085, 9.13315486907959, 11.040802001953125 ], [ 3.023742914199829, 23.76357078552246, 8.626412391662598 ], [ 3.025541067123413, 23.74164390563965, 18.462068557739258 ], [ 3.0310420989990234, 9.135656356811523, 8.633710861206055 ], [ 3.0443859100341797, 9.147653579711914, 18.459537506103516 ], [ 7.6429009437561035, 23.75800323486328, 8.621000289916992 ], [ 7.643550872802734, 23.762470245361328, 18.460134506225586 ], [ 7.645906925201416, 9.134869575500488, 8.62572956085205 ], [ 7.628622055053711, 9.159089088439941, 18.471691131591797 ], [ 0.7328529953956604, 23.759721755981445, 6.0969038009643555 ], [ 0.7305369973182678, 23.75065040588379, 15.963261604309082 ], [ 0.7172319889068604, 9.133414268493652, 6.12223482131958 ], [ 0.7439810037612915, 9.125398635864258, 15.962116241455078 ], [ 5.321944236755371, 23.761234283447266, 6.122049808502197 ], [ 5.328402042388916, 0.008652999997138977, 15.951513290405273 ], [ 5.335231781005859, 9.130374908447266, 6.118503093719482 ], [ 5.327070236206055, 9.151334762573242, 15.943180084228516 ], [ 3.8534250259399414, 0.012222999706864357, 3.7049520015716553 ], [ 3.876559019088745, 0.008078999817371368, 13.53115177154541 ], [ 3.8773140907287598, 9.144506454467773, 3.7162840366363525 ], [ 3.8757009506225586, 9.144712448120117, 13.54263973236084 ], [ 8.478645324707031, 0.0019020000472664833, 3.716599941253662 ], [ 8.471439361572266, 0.0034030000679194927, 13.548707962036133 ], [ 8.477377891540527, 9.138408660888672, 3.7166240215301514 ], [ 8.480718612670898, 9.145670890808105, 13.542036056518555 ], [ 3.8741068840026855, 4.5884528160095215, 1.2071620225906372 ], [ 3.8660778999328613, 4.572103023529053, 11.028252601623535 ], [ 3.8674299716949463, 13.726202011108398, 1.2195470333099365 ], [ 3.8758349418640137, 13.697189331054688, 11.040653228759766 ], [ 8.478280067443848, 4.567480087280273, 1.210811972618103 ], [ 8.480755805969238, 4.576796054840088, 11.04233455657959 ], [ 8.492582321166992, 13.708897590637207, 1.2036290168762207 ], [ 8.469006538391113, 13.698139190673828, 11.030964851379395 ], [ 0.7284629940986633, 4.578189849853516, 8.620240211486816 ], [ 0.73506098985672, 4.561278820037842, 18.44974136352539 ], [ 0.715923011302948, 13.707703590393066, 8.642967224121094 ], [ 0.7350109815597534, 13.708307266235352, 18.45718765258789 ], [ 5.35205602645874, 4.571719169616699, 8.62990665435791 ], [ 5.333942890167236, 4.575427055358887, 18.47952651977539 ], [ 5.339451789855957, 13.714296340942383, 8.637524604797363 ], [ 5.3251471519470215, 13.731416702270508, 18.46258544921875 ], [ 3.0286269187927246, 4.57639217376709, 6.130111217498779 ], [ 3.028230905532837, 4.5563201904296875, 15.942484855651855 ], [ 3.0329129695892334, 13.703550338745117, 6.1163201332092285 ], [ 3.03417706489563, 13.722968101501465, 15.946080207824707 ], [ 7.636257171630859, 4.564030170440674, 6.108627796173096 ], [ 7.627734184265137, 4.573599815368652, 15.95101547241211 ], [ 7.632106781005859, 13.717329025268555, 6.123654842376709 ], [ 7.639326095581055, 13.705765724182129, 15.949565887451172 ], [ 1.582044005393982, 4.585614204406738, 3.7086780071258545 ], [ 1.5703870058059692, 4.5619120597839355, 13.544604301452637 ], [ 1.5738389492034912, 13.712153434753418, 3.703671932220459 ], [ 1.5716869831085205, 13.7098970413208, 13.549667358398438 ], [ 6.181217193603516, 4.560181140899658, 3.7193539142608643 ], [ 6.161277770996094, 4.571544170379639, 13.548949241638184 ], [ 6.16848087310791, 13.7073392868042, 3.7038180828094482 ], [ 6.177344799041748, 13.701281547546387, 13.550342559814453 ] ]
[ true, true, true ]
I64
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
64
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_0_mp-23153_elastic_B222_dist03_2_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1447/MD_4296587622033974276681447.json
null
{"materials-project-id": "mp-23153", "hash": "4296587622033974276681447691913973803644278828475557813089295518527632618355450076702930904731826064635258139944650056751491135668844860087896057758803412", "id": "MD_4296587622033974276681447"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1006134152025268171675221
10061341520252681716752219261934901351294517404137416188395491321001417908036586510462880882821991215234939114858977659908182194778763781266489596071999405
2025-04-16T18:45:21
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-17.667236
[ [ 0.5312671065330505, 0.5826728940010071, 0.16537709534168243 ], [ 0.3510309159755707, 0.36317840218544006, -0.10755587369203568 ], [ 0.807908833026886, 0.43023303151130676, -0.12769657373428345 ], [ 0.5078313946723938, 0.3358544111251831, 0.1888515055179596 ], [ 0.1696695238351822, 0.15271641314029694, 0.08275306969881058 ], [ 0.3442339301109314, 0.027492869645357132, -0.06110098958015442 ], [ 0.12082917988300323, -0.0017591000068932772, 0.0242590494453907 ], [ 0.33935627341270447, 0.05268244817852974, -0.0386507511138916 ], [ -0.17287148535251617, -0.23027458786964417, -0.08364986628293991 ], [ -0.2768522799015045, 0.03974170982837677, 0.09289675951004028 ], [ -0.2445288896560669, -0.1337365359067917, -0.029486270621418953 ], [ -0.31339332461357117, -0.28358253836631775, 0.05321428179740906 ], [ -0.4471249580383301, -0.37899965047836304, 0.049368008971214294 ], [ -0.5422226786613464, -0.256277471780777, -0.09691377729177475 ], [ -0.7335745096206665, -0.44975486397743225, 0.2132369726896286 ], [ -0.44150957465171814, -0.24973204731941223, -0.32508450746536255 ] ]
[ [ 9.007858276367188, -4.665151119232178, 0.30815601348876953 ], [ -4.665151119232178, 3.6514720916748047, 0.07289399951696396 ], [ 0.3081569969654083, 0.07289499789476395, 12.196675300598145 ] ]
true
null
null
null
null
null
0.924188
0.495726
null
CO_1298284020956477496972271
12982840209564774969722718506736148532425905420225388344565341887357554561090892206022902104267050470939904891894856133198371924006521806074294477162013113
7942194597471278633974300688536214043970330606092267763487006217961168506330737174186982608391972422184413297493816495359152472671421469921242387343378609
[ [ 8.289015769958496, 2.4867050647735596, 0 ], [ 0, 8.289015769958496, 0 ], [ 0, 0, 8.289015769958496 ] ]
[ [ 0.0294599998742342, 0.06178300082683563, 8.252853393554688 ], [ 0.09037899971008301, 8.264309883117676, 4.140730857849121 ], [ 8.251601219177246, 6.726768970489502, 0.033876001834869385 ], [ 0.015576000325381756, 4.202517986297607, 4.17343807220459 ], [ 4.175209045410156, 8.260855674743652, 8.2686128616333 ], [ 4.208804130554199, 8.350317001342773, 4.111280918121338 ], [ 4.175172805786133, 4.1761579513549805, 0.0031510000117123127 ], [ 4.081531047821045, 4.104856014251709, 4.170429229736328 ], [ 2.0026750564575195, 2.050869941711426, 2.058116912841797 ], [ 2.0115320682525635, 1.9295669794082642, 6.223300933837891 ], [ 2.0437350273132324, 6.182270050048828, 2.100266933441162 ], [ 2.119115114212036, 6.248549938201904, 6.207438945770264 ], [ 6.2209320068359375, 2.012042999267578, 2.029175043106079 ], [ 6.223380088806152, 2.0393099784851074, 6.209083080291748 ], [ 6.234470844268799, 6.1686201095581055, 2.0578858852386475 ], [ 6.139538764953613, 6.309051990509033, 6.272488117218018 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_4_mp-684663_elastic_B222_dist03_6_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1424/MD_4170555091941978862451424.json
null
{"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1006526335114901322573921
10065263351149013225739216844790010019531983075333859625601690426482396635893259381399473732261979602138115990557745912471855483367239512229345533965716778
2025-04-16T17:11:10
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
13.195584
[ [ 4.8481316566467285, 4.536768913269043, 8.573016166687012 ], [ -0.41052234172821045, 0.11073572188615799, 0.01016508974134922 ], [ 0.431081086397171, -0.5321660041809082, -0.4383705258369446 ], [ 0.036538079380989075, -0.040636591613292694, -0.019707269966602325 ], [ -0.3705991506576538, 0.447551429271698, -0.4901774227619171 ], [ -0.04911636933684349, -0.08392447233200073, -0.02957523986697197 ], [ -4.196059703826904, -4.191640853881836, 7.751296520233154 ], [ 0.13997843861579895, 0.14865964651107788, -0.12098687887191772 ], [ 4.554518222808838, 4.265349864959717, -8.061080932617188 ], [ 0.0005848499713465571, 0.25953271985054016, -0.037380050867795944 ], [ 0.35442546010017395, -0.29653510451316833, 0.3488976061344147 ], [ -0.1256745606660843, -0.09479817748069763, -0.021166879683732986 ], [ -0.3767065107822418, 0.4101580083370209, 0.5595386624336243 ], [ -0.08064144104719162, -0.01151293981820345, 0.05640387162566185 ], [ -4.828698635101318, -4.836389541625977, -8.660886764526367 ], [ -4.722751617431641, -4.81845235824585, -0.2585046887397766 ], [ 4.795449733734131, 4.727306365966797, 0.8384438157081604 ] ]
[ [ 119.9520263671875, 14.344070434570312, 1.6183480024337769 ], [ 14.344070434570312, 120.54755401611328, 1.6139800548553467 ], [ 1.6183470487594604, 1.613981008529663, 151.71975708007812 ] ]
true
null
null
null
null
null
11.032586
3.508961
null
CO_8787200430161516449037695
8787200430161516449037695934205212986064687601652954203136685566690522349097219095449774127805659544124084875038500086235594182054364111978871256857138097
3766540624722426229213532771382940194286528337847559102859299579957077666881710480758758548003433935816256896280679545557317022904899159948752320002680741
[ [ 7.178400039672852, 0, 0 ], [ 0, 7.178400039672852, 0 ], [ 0, 0, 7.178400039672852 ] ]
[ [ 1.819635033607483, 1.8297890424728394, 1.8348749876022339 ], [ 3.6030189990997314, 7.170452117919922, 0.0012580000329762697 ], [ 5.369521141052246, 1.8117879629135132, 1.802638053894043 ], [ 7.175559043884277, 3.5999228954315186, 0.007737999781966209 ], [ 1.7975050210952759, 5.378383159637451, 1.7894070148468018 ], [ 3.6007239818573, 3.6027300357818604, 7.17274284362793 ], [ 5.365169048309326, 5.367481231689453, 1.8421469926834106 ], [ 7.161252975463867, 7.169190883636475, 3.5967628955841064 ], [ 1.805312991142273, 1.8152799606323242, 5.336695194244385 ], [ 3.578097105026245, 7.147422790527344, 3.59210205078125 ], [ 5.381516933441162, 1.7868889570236206, 5.393861770629883 ], [ 0.013353000394999981, 3.598388910293579, 3.58864688873291 ], [ 1.8001919984817505, 5.375321865081787, 5.377710819244385 ], [ 3.5970959663391113, 3.5848309993743896, 3.589679002761841 ], [ 5.370091915130615, 5.351596832275391, 5.334009170532227 ], [ 0.8530470132827759, 0.8885930180549622, 0.014681000262498856 ], [ 6.314507007598877, 6.305937767028809, 7.152245998382568 ] ]
[ true, true, true ]
I17
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
17
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_4_mp-684663_interstitials_BCC2_db110_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1424/MD_4170555091941978862451424.json
null
{"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4962576135952574101787512
4962576135952574101787512399897228905682868913251040410232826588395569093746264862485117638054032760524321969979793434571271777186532309706051967147822433
2025-04-16T21:28:46
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
6.592653
[ [ 0.05206812173128128, 0.27175793051719666, -0.15474195778369904 ], [ 0.26442402601242065, 1.9285138845443726, -1.3029054403305054 ], [ 0.4032047986984253, -0.7795466184616089, 0.12684328854084015 ], [ 0.30413681268692017, -0.6130740642547607, 0.9372274875640869 ], [ 0.23353311419487, 0.8158212900161743, -0.7173405885696411 ], [ 0.27479636669158936, -1.5967439413070679, 0.1269223839044571 ], [ -1.143871784210205, -0.06577110290527344, 0.7925978899002075 ], [ 0.6145141124725342, 0.6472216844558716, -0.6025519371032715 ], [ 0.2812926471233368, -0.3076634705066681, -0.32364362478256226 ], [ -0.6661531329154968, 0.7941268086433411, -0.039459750056266785 ], [ -0.29072070121765137, 0.34969955682754517, -0.1222979798913002 ], [ -0.32185646891593933, 0.6125513911247253, -0.1730271726846695 ], [ -0.8333331942558289, -0.34883975982666016, -0.21537569165229797 ], [ -0.08291962742805481, -0.6050150990486145, 0.12661266326904297 ], [ 1.1854649782180786, -0.037945568561553955, 0.9257659912109375 ], [ 0.40236106514930725, -0.7372653484344482, 0.35228627920150757 ], [ -0.6770479083061218, -0.3278076648712158, 0.2631537616252899 ] ]
[ [ 118.46878051757812, 6.526514053344727, -7.251017093658447 ], [ 6.526514053344727, 120.06025695800781, -5.648349761962891 ], [ -7.251017093658447, -5.648348808288574, 106.56382751464844 ] ]
true
null
null
null
null
null
2.34236
1.025116
null
CO_2476254176236093455989691
2476254176236093455989691352516770133403299187756540569696656915215679916544267805092998326643797384669212185716809374447367622343110183297550413680028795
1113971989114680181783321415019335446507231214510199464509465443905550108114846048806335791309507867881250468985816745619488672731117377314986828833613647
[ [ 7.178400039672852, 0, 0 ], [ 0, 7.178400039672852, 0 ], [ 0, 0, 7.178400039672852 ] ]
[ [ 6.643314838409424, 6.652990818023682, 0.05297600105404854 ], [ 2.856924057006836, 2.5261290073394775, 1.0702420473098755 ], [ 3.66142201423645, 7.102797031402588, 0.05101599916815758 ], [ 5.503005027770996, 1.9374430179595947, 1.5937269926071167 ], [ 0.19462500512599945, 3.56606388092041, 7.139657974243164 ], [ 1.7343369722366333, 5.4740681648254395, 1.7354140281677246 ], [ 3.8411331176757812, 4.326141834259033, 6.560360908508301 ], [ 5.029539108276367, 4.9006218910217285, 2.0195930004119873 ], [ 6.491541862487793, 0.1450520008802414, 3.7101850509643555 ], [ 1.6162450313568115, 1.3693729639053345, 5.641383171081543 ], [ 3.6678318977355957, 0.014901000075042248, 3.675031900405884 ], [ 5.298154830932617, 1.8848400115966797, 5.669960021972656 ], [ 0.2940880060195923, 3.3762240409851074, 3.4940500259399414 ], [ 1.5117570161819458, 5.695443153381348, 5.119734764099121 ], [ 3.1329050064086914, 3.3278920650482178, 3.7894630432128906 ], [ 5.628503799438477, 5.058065891265869, 4.85404109954834 ], [ 1.2191790342330933, 0.9664499759674072, 2.1476619243621826 ] ]
[ true, true, true ]
I17
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
17
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter1_420_4_mp-684663_interstitials_BCC2_crowdion_420_20", "I_iter_all_I_iter1_420_4_mp-684663_interstitials_BCC2_crowdion_420_22", "I_iter_all_I_iter1_420_4_mp-684663_interstitials_BCC2_crowdion_420_23", "I_iter_all_I_iter1_420_4_mp-684663_interstitials_BCC2_crowdion_420_24" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1424/MD_4170555091941978862451424.json
null
{"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4946294665609888818528903
4946294665609888818528903916113613522545829465031229807377382886573876972136610350634849290457727127266389806662298029837047902252776889202488228994535437
2025-04-16T18:13:40
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-20.813364
[ [ -0.1406201273202896, 0.2791905105113983, 0.6370879411697388 ], [ 0.37626412510871887, 0.8520496487617493, 1.4738223552703857 ], [ 0.3591024875640869, -0.009821980260312557, 0.26590749621391296 ], [ 0.5564938187599182, -1.0028184652328491, 0.18263296782970428 ], [ 0.502559244632721, 0.36385560035705566, 1.2521823644638062 ], [ 0.26314398646354675, -0.6180066466331482, 1.395464301109314 ], [ -0.5569922924041748, 0.09134992212057114, 1.3554495573043823 ], [ 0.4427485764026642, 0.185116246342659, -0.5678240060806274 ], [ -0.5035507678985596, -2.056990385055542, 0.5216339826583862 ], [ -0.05760155990719795, -1.4432177543640137, 0.9391356706619263 ], [ -0.8822326064109802, 1.7256145477294922, 0.040416110306978226 ], [ -1.1191402673721313, -1.476901650428772, -0.5626340508460999 ], [ 0.49781107902526855, -0.8655877113342285, 0.08796168863773346 ], [ -0.36410975456237793, -1.9874579906463623, 0.06851662695407867 ], [ -0.07136408984661102, 0.8341635465621948, 1.4999427795410156 ], [ 0.9570105671882629, -1.5733319520950317, -0.40838849544525146 ], [ -0.9775028228759766, 0.09471075236797333, -0.18793043494224548 ], [ -0.5850092768669128, 1.763384461402893, -2.1331050395965576 ], [ -0.049312930554151535, -1.2959593534469604, 1.2785050868988037 ], [ -0.07239934056997299, -0.9816334247589111, -1.1383966207504272 ], [ 0.8041956424713135, 0.940754771232605, 1.7913814783096313 ], [ 0.5845281481742859, 1.9534320831298828, -1.6237602233886719 ], [ 0.38948196172714233, 0.5169497728347778, -0.02191702090203762 ], [ 0.5216683745384216, -0.11715620756149292, -1.930941104888916 ], [ -0.11415819823741913, -0.37639325857162476, -0.43778660893440247 ], [ -0.388416051864624, 0.03307686001062393, -0.46746742725372314 ], [ 0.346189022064209, 1.7389075756072998, -0.5334532856941223 ], [ -1.345037579536438, 0.9118755459785461, -1.2806456089019775 ], [ 0.007855360396206379, -0.9445468187332153, -0.5308367609977722 ], [ 0.32122233510017395, -0.24844321608543396, 0.2752429246902466 ], [ 0.2966015040874481, 2.7137796878814697, -1.2403128147125244 ] ]
[ [ 101.72136688232422, -0.8793150186538696, 3.6246719360351562 ], [ -0.8793150186538696, 72.38623809814453, 13.420496940612793 ], [ 3.62467098236084, 13.420496940612793, 89.70530700683594 ] ]
true
null
null
null
null
null
2.998491
1.545371
null
CO_7050379462734063434022328
7050379462734063434022328777855363240193195816357327700933033423584869669714539308545147321119857617849323966956629393823947279968435016490003936931288926
4912670379283091413719821470702233296219330774973816851106475100150805404684572867282567574160941785475909967978412274731000785292860892388663307413030812
[ [ 8.73091983795166, 0, 0 ], [ 0, 9.561304092407227, 0 ], [ 0, 0, 17.66147232055664 ] ]
[ [ 1.1447199583053589, 3.7995669841766357, 7.582052230834961 ], [ 6.981654167175293, 4.949112892150879, 15.36609935760498 ], [ 8.376785278320312, 4.762963771820068, 9.97511100769043 ], [ 7.7380218505859375, 8.183653831481934, 1.7093360424041748 ], [ 4.051644802093506, 3.934601068496704, 7.549149036407471 ], [ 3.96708607673645, 2.049264907836914, 16.554733276367188 ], [ 5.47939395904541, 5.164423942565918, 9.835797309875488 ], [ 8.426961898803711, 2.4503519535064697, 5.489115238189697 ], [ 7.5981879234313965, 2.1161749362945557, 13.774323463439941 ], [ 0.5917289853096008, 9.29212474822998, 6.026483058929443 ], [ 0.8863189816474915, 6.497145175933838, 12.274352073669434 ], [ 5.4551920890808105, 2.4520161151885986, 5.478730201721191 ], [ 2.173614978790283, 1.2969340085983276, 13.828296661376953 ], [ 4.400567054748535, 9.316649436950684, 5.043533802032471 ], [ 4.019959926605225, 5.76127815246582, 12.297630310058594 ], [ 2.57503604888916, 2.040649890899658, 5.653614044189453 ], [ 8.292628288269043, 8.976266860961914, 12.993156433105469 ], [ 2.944066047668457, 4.71838903427124, 4.790620803833008 ], [ 1.3588720560073853, 3.7124249935150146, 12.603490829467773 ], [ 7.105588912963867, 0.8199859857559204, 3.551793098449707 ], [ 2.949286937713623, 7.970656871795654, 13.954276084899902 ], [ 6.934769153594971, 4.406184196472168, 3.9325029850006104 ], [ 6.893558979034424, 4.849693775177002, 12.522442817687988 ], [ 1.3701430559158325, 1.6801700592041016, 2.9118120670318604 ], [ 2.52504301071167, 4.843613147735596, 9.918487548828125 ], [ 4.473714828491211, 3.4525489807128906, 14.01375961303711 ], [ 3.5981431007385254, 7.931876182556152, 10.385988235473633 ], [ 5.677612781524658, 0.7716450095176697, 0.9490180015563965 ], [ 6.958560943603516, 4.048572063446045, 7.462183952331543 ], [ 8.130425453186035, 5.658168792724609, 0.2860789895057678 ], [ 6.601081848144531, 6.945886135101318, 7.864795207977295 ] ]
[ true, true, true ]
I31
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
31
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter1_420_2_mp-1180981_vacancies_Vac_0_105_1", "I_iter_all_I_iter1_420_2_mp-1180981_vacancies_Vac_0_105_23", "I_iter_all_I_iter1_420_2_mp-1180981_vacancies_Vac_0_105_26", "I_iter_all_I_iter1_420_2_mp-1180981_vacancies_Vac_0_105_30" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3187/MD_5911705779542798431413187.json
null
{"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4950508923022208699868903
4950508923022208699868903209019675878868992904596847747613507315896267235708171020466641921317865826577860027792839873899777368548496852968241808879029426
2025-04-16T18:30:26
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-42.448559
[ [ 0.012051199562847614, 0.334464430809021, 0.11380065232515335 ], [ 0.07752296328544617, 0.551491916179657, -0.0007981500239111483 ], [ 0.009901770390570164, -0.5525181293487549, 0.14145438373088837 ], [ -0.0684325098991394, -0.5383517146110535, 0.14299367368221283 ], [ 0.013209779746830463, 0.4511934220790863, 0.05965808033943176 ], [ 0.04901028051972389, 0.3394458293914795, 0.09133415669202805 ], [ -0.08937276899814606, -0.641704261302948, 0.14408265054225922 ], [ 0.0009724799892865121, -0.37871044874191284, 0.13094469904899597 ], [ 0.04327832907438278, 0.4622357189655304, -0.14404593408107758 ], [ 0.09185467660427094, 0.697333812713623, -0.16525451838970184 ], [ -0.03188510984182358, -0.3282705843448639, -0.10791748762130737 ], [ -0.060605939477682114, -0.5729191303253174, 0.0019294299418106675 ], [ -0.07684326171875, 0.5705247521400452, -0.14844569563865662 ], [ -0.04025249928236008, 0.535691499710083, -0.14333465695381165 ], [ -0.038505639880895615, -0.44457781314849854, -0.06729620695114136 ], [ -0.03446552902460098, -0.41119638085365295, -0.09361819177865982 ], [ -0.01680832915008068, 0.43214672803878784, 0.060622669756412506 ], [ -0.026761159300804138, 0.5078866481781006, -0.008216080255806446 ], [ 0.12164951860904694, -0.4919765293598175, 0.13824212551116943 ], [ -0.045406848192214966, -0.5243372321128845, 0.12443070858716965 ], [ -0.023735180497169495, 0.462307870388031, -0.003101770067587495 ], [ -0.06467367708683014, 0.35453030467033386, 0.06027550995349884 ], [ -0.03011533059179783, -0.45768797397613525, 0.151195228099823 ], [ 0.12473727762699127, -0.4960985481739044, 0.16760028898715973 ], [ 0.08789227157831192, 0.5131633877754211, -0.12842309474945068 ], [ -0.1250089854001999, 0.4319518804550171, -0.11855888366699219 ], [ 0.05214427039027214, -0.48934799432754517, 0.021200520917773247 ], [ 0.04438285902142525, -0.4168946146965027, -0.07228285074234009 ], [ -0.11464112997055054, 0.49191099405288696, -0.15611061453819275 ], [ 0.05084981024265289, 0.5060163140296936, -0.15795080363750458 ], [ 0.06242775917053223, -0.36102157831192017, -0.05147593840956688 ], [ 0.04609096050262451, -0.5368841886520386, 0.017582779750227928 ] ]
[ [ 5.165594100952148, -0.07933799922466278, 0.053015001118183136 ], [ -0.07933799922466278, 24.80253028869629, -8.080951690673828 ], [ 0.053015001118183136, -8.080952644348145, 3.101633071899414 ] ]
true
null
null
null
null
null
0.72251
0.494501
null
CO_5683306454683863509162269
5683306454683863509162269933831389716497531674489947142813966847160832204324935850793203052323939023701864254416382579299834695419789406749076956104732405
8941209288781046822470782212991668987976483648038431697009953727009265019933424542451848836470068310316913805910015962220734453402462774793024138758720261
[ [ 8.73091983795166, 0, 0 ], [ 0, 9.561304092407227, 2.8683910369873047 ], [ 0, 0, 17.66147232055664 ] ]
[ [ 0.0031349998898804188, 0.02084599994122982, 17.64828872680664 ], [ 0.02838899940252304, 9.549668312072754, 11.699896812438965 ], [ 8.706296920776367, 4.809661865234375, 17.678091049194336 ], [ 8.728739738464355, 4.7953619956970215, 8.843511581420898 ], [ 4.376261234283447, 9.55123519897461, 20.523223876953125 ], [ 4.388580799102783, 0.02572700008749962, 8.819875717163086 ], [ 4.376399040222168, 4.788595199584961, 17.66509437561035 ], [ 4.3383989334106445, 4.760619163513184, 8.843544960021973 ], [ 8.710738182067871, 2.388145923614502, 4.41077995300293 ], [ 8.714871406555176, 2.339289903640747, 13.248637199401855 ], [ 8.727149963378906, 7.1571879386901855, 4.427593231201172 ], [ 0.026312999427318573, 7.183681011199951, 13.24339485168457 ], [ 4.380737781524658, 2.375825881958008, 4.398499965667725 ], [ 4.382258892059326, 2.3858070373535156, 13.244190216064453 ], [ 4.387739181518555, 7.155228137969971, 4.409536838531494 ], [ 4.34863805770874, 7.209680080413818, 13.270893096923828 ], [ 2.186630964279175, 9.549896240234375, 7.233346939086914 ], [ 2.1815950870513916, 9.529655456542969, 16.140474319458008 ], [ 2.1517930030822754, 4.761013031005859, 4.422685146331787 ], [ 2.211780071258545, 4.74292516708374, 13.270264625549316 ], [ 6.5203328132629395, 9.553342819213867, 7.290185928344727 ], [ 6.53470516204834, 0.02248300053179264, 13.24576187133789 ], [ 6.5500030517578125, 4.754246234893799, 4.414368152618408 ], [ 6.531915187835693, 4.801249027252197, 13.22747802734375 ], [ 2.1415629386901855, 2.4216299057006836, 17.645004272460938 ], [ 2.193228006362915, 2.4121649265289307, 8.800196647644043 ], [ 2.1953210830688477, 7.176788806915283, 17.671356201171875 ], [ 2.1917269229888916, 7.177359104156494, 8.826784133911133 ], [ 6.556122779846191, 2.398405075073242, 17.67153549194336 ], [ 6.5399909019470215, 2.4018120765686035, 8.839566230773926 ], [ 6.5534892082214355, 7.163311958312988, 17.67206382751465 ], [ 6.560795783996582, 7.179327011108398, 8.825267791748047 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_2_mp-1180981_elastic_B222_dist03_8_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0856/MD_1231647772709173437930856.json
null
{"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4951868623401619221464543
4951868623401619221464543021428256818421053231536980306654699178528436182569652574373088969922625742509065805429626005411896253486437485645976962889725580
2025-04-16T17:10:51
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-21.736143
[ [ 0.0631178617477417, 0.028008919209241867, 0.0050919800996780396 ], [ -0.072096087038517, 0.1077859178185463, 0.00641488004475832 ], [ 0.3676036298274994, -0.21653634309768677, 0.0052128201350569725 ], [ -0.250718891620636, -0.10459791868925095, 0.0048318300396203995 ], [ -0.07070807367563248, 0.208403542637825, 0.006757829803973436 ], [ 0.026048539206385612, 0.1260800063610077, -0.0042303698137402534 ], [ -0.3594975471496582, -0.05293390154838562, -0.025118399411439896 ], [ 0.2999434769153595, -0.15630154311656952, -0.007904330268502235 ], [ 0.39358237385749817, 0.1134847030043602, 0.02622082084417343 ], [ 0.2716195285320282, 0.07765966653823853, 0.005600899923592806 ], [ 0.28540506958961487, -0.1597321480512619, 0.016922950744628906 ], [ -0.37362951040267944, -0.03367907926440239, -0.07494863122701645 ], [ -0.37945911288261414, 0.163285493850708, -0.016813499853014946 ], [ -0.2689768970012665, 0.09430941939353943, -0.0013167699798941612 ], [ -0.30101221799850464, -0.08708830922842026, -0.014580880291759968 ], [ 0.3689119815826416, -0.10836079716682434, 0.06768708676099777 ] ]
[ [ 3.4941558837890625, 0.14067800343036652, 0.076385997235775 ], [ 0.14067800343036652, -3.7819910049438477, -0.08722499758005142 ], [ 0.076385997235775, -0.08722499758005142, 0.6548849940299988 ] ]
true
null
null
null
null
null
0.42667
0.297166
null
CO_1224298903389654094233644
12242989033896540942336442482213701535706707503429441725190005207045438135596600303252660795737381874711705353956879279972956210543525228556366202708546238
3418019795491483774493718852935135634484192718516400156101634794958856286358990118660003709578219988014858342944041439570954164660022604675047325194750901
[ [ 5.966651916503906, 0, 0 ], [ 0, 9.772468566894531, 0 ], [ 0, 0, 16.592723846435547 ] ]
[ [ 0.0016380000161007047, 0.058152999728918076, 16.548076629638672 ], [ 0.07401099801063538, 9.73470687866211, 8.2936429977417 ], [ 5.8915228843688965, 3.8449110984802246, 0.042020998895168304 ], [ 5.947562217712402, 3.804392099380493, 8.32707691192627 ], [ 3.005436897277832, 9.74160099029541, 16.567699432373047 ], [ 3.0434420108795166, 0.07422000169754028, 8.258605003356934 ], [ 3.0011839866638184, 3.786087989807129, 0.0032629999332129955 ], [ 2.899492025375366, 3.699939012527466, 8.327067375183105 ], [ 1.4295730590820312, 1.8688139915466309, 4.133358001708984 ], [ 1.4409650564193726, 1.724302053451538, 12.450592041015625 ], [ 1.476775050163269, 5.596296787261963, 4.1814961433410645 ], [ 1.5532690286636353, 5.67886209487915, 12.432339668273926 ], [ 4.505616188049316, 1.8325680494308472, 4.096489906311035 ], [ 4.51040506362915, 1.860198974609375, 12.437479972839355 ], [ 4.527644157409668, 5.592199802398682, 4.127399921417236 ], [ 4.424678802490234, 5.751389026641846, 12.515183448791504 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_2_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4964386467476205880719204
4964386467476205880719204966381801670724497415698317193401636056878150593613102777915302049881153055897875057440627576381007883484920231460373611636916515
2025-04-16T21:17:28
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
5.574096
[ [ -0.02890256978571415, -0.1582937240600586, 0.2298036366701126 ], [ 0.12325412034988403, 0.1784103810787201, -0.2197086066007614 ], [ 0.6398656964302063, -0.8029939532279968, -0.6404983997344971 ], [ -0.31193989515304565, -0.47346702218055725, -0.2779054641723633 ], [ -0.4048859477043152, 0.6917638182640076, 0.15311101078987122 ], [ 0.5174710154533386, 0.2402610033750534, 0.5962321758270264 ], [ 0.2521636188030243, 0.1299268752336502, -0.1962699145078659 ], [ 0.47790297865867615, 0.22619614005088806, 0.2400124967098236 ], [ -0.45572325587272644, -0.29653871059417725, -0.18174639344215393 ], [ 0.02676362916827202, -0.3426986336708069, -0.3121199309825897 ], [ 0.8479118347167969, -0.40790286660194397, 0.3712449073791504 ], [ -0.5144334435462952, 0.3988543748855591, 0.04141896963119507 ], [ -0.33652031421661377, 0.6631097197532654, -0.04044732078909874 ], [ 0.013245750218629837, 0.3177514672279358, -0.005617829971015453 ], [ -0.03004281036555767, -0.3992246389389038, 0.31340551376342773 ], [ -0.3358006179332733, -0.06870537996292114, 0.3822251260280609 ], [ -0.48035871982574463, 0.10349953919649124, -0.45319053530693054 ] ]
[ [ 111.8669662475586, 6.7874860763549805, -1.8171110153198242 ], [ 6.7874860763549805, 109.83145904541016, -1.2142879962921143 ], [ -1.8171110153198242, -1.2142879962921143, 114.05404663085938 ] ]
true
null
null
null
null
null
1.210151
0.614831
null
CO_2212001159518317978168264
2212001159518317978168264754131726431611028643134344383576927772672703710955002680953105543433568231745494359971325619665680995914595714965768386656571317
8945814111254800125677005218564278138321886408231090584924831772217203363353745585741999658829447730319828804088309059405487829879883946084275955152963156
[ [ 7.178400039672852, 0, 0 ], [ 0, 7.178400039672852, 0 ], [ 0, 0, 7.178400039672852 ] ]
[ [ 2.332850933074951, 2.3459150791168213, 2.064831018447876 ], [ 3.6289470195770264, 7.111023902893066, 7.000132083892822 ], [ 5.264366149902344, 1.8785370588302612, 1.7870559692382812 ], [ 0.011955000460147858, 3.5876569747924805, 7.095553874969482 ], [ 1.886620044708252, 5.326501846313477, 1.6868239641189575 ], [ 3.5001730918884277, 3.5063040256500244, 6.825717926025391 ], [ 4.757620811462402, 4.837430000305176, 2.0571069717407227 ], [ 7.1646528244018555, 0.032017000019550323, 3.1878199577331543 ], [ 1.6968519687652588, 1.7762949466705322, 5.009410858154297 ], [ 3.574341058731079, 0.0043750000186264515, 3.5902700424194336 ], [ 5.624750137329102, 1.56535804271698, 5.391006946563721 ], [ 7.177186965942383, 3.607475996017456, 3.4341540336608887 ], [ 1.505275011062622, 5.579462051391602, 5.39166784286499 ], [ 3.6249990463256836, 3.6032838821411133, 4.1333441734313965 ], [ 5.531645774841309, 5.503355979919434, 5.111056804656982 ], [ 0.9905830025672913, 0.8982830047607422, 0.2962380051612854 ], [ 6.33277702331543, 6.263944149017334, 0.5434160232543945 ] ]
[ true, true, true ]
I17
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
17
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter1_420_4_mp-684663_interstitials_BCC2_db110_105_6", "I_iter_all_I_iter1_420_4_mp-684663_interstitials_BCC2_db110_105_13", "I_iter_all_I_iter1_420_4_mp-684663_interstitials_BCC2_db110_105_28", "I_iter_all_I_iter1_420_4_mp-684663_interstitials_BCC2_db110_105_29" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5116/MD_4078305070143412340585116.json
null
{"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4932964490070715260887708
4932964490070715260887708720722825527417565525624491623354334127433968756577149557001003944578059030881284867802753863534933044894314758307711374906226753
2025-04-16T16:30:40
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-42.469872
[ [ 0.010376130230724812, 0.4194301962852478, -0.052684761583805084 ], [ 0.02529159002006054, 0.46862468123435974, -0.04388903081417084 ], [ 0.010938620194792747, -0.519760012626648, -0.1597779542207718 ], [ -0.03547105938196182, -0.5470386147499084, -0.15839743614196777 ], [ 0.013792400248348713, 0.49005523324012756, -0.01720345951616764 ], [ 0.017792850732803345, 0.38137882947921753, -0.07373650372028351 ], [ -0.047782909125089645, -0.5665489435195923, -0.15209653973579407 ], [ 0.007700480055063963, -0.4745163023471832, -0.15473131835460663 ], [ 0.02636306919157505, 0.5066671371459961, 0.14553451538085938 ], [ 0.03553587943315506, 0.5852665305137634, 0.1602526754140854 ], [ -0.02028021030128002, -0.4210710823535919, 0.04620467871427536 ], [ -0.01935167983174324, -0.4753057062625885, 0.04421855881810188 ], [ -0.03969758003950119, 0.5385343432426453, 0.15508590638637543 ], [ -0.01570097915828228, 0.5396122932434082, 0.1538134217262268 ], [ -0.020523440092802048, -0.42067644000053406, 0.07064536213874817 ], [ -0.013195949606597424, -0.47620242834091187, 0.02175736054778099 ], [ -0.009525390341877937, 0.48441237211227417, -0.006444700062274933 ], [ -0.012513039633631706, 0.4306451976299286, -0.052070628851652145 ], [ 0.05709965154528618, -0.5256778597831726, -0.15333253145217896 ], [ -0.02228624001145363, -0.52308189868927, -0.15215840935707092 ], [ -0.00487336004152894, 0.4393698275089264, -0.038594890385866165 ], [ -0.03037233091890812, 0.40183529257774353, -0.05606484040617943 ], [ -0.005512540228664875, -0.47639331221580505, -0.14958904683589935 ], [ 0.04835660010576248, -0.522940456867218, -0.14380981028079987 ], [ 0.02891664020717144, 0.528386652469635, 0.15503914654254913 ], [ -0.04532261937856674, 0.4920547306537628, 0.16081343591213226 ], [ 0.008224580436944962, -0.4623699486255646, 0.014576059766113758 ], [ 0.03516365960240364, -0.4323713779449463, 0.047853030264377594 ], [ -0.04010096937417984, 0.5045061707496643, 0.15181705355644226 ], [ 0.013373159803450108, 0.5101533532142639, 0.1504727154970169 ], [ 0.04008813947439194, -0.42532292008399963, 0.04205099865794182 ], [ 0.0035773098934441805, -0.45160332322120667, 0.04459746927022934 ] ]
[ [ 5.297661781311035, -0.026210999116301537, -0.02140199951827526 ], [ -0.026211999356746674, 25.467924118041992, 8.188009262084961 ], [ -0.02140199951827526, 8.188009262084961, 3.117805004119873 ] ]
true
null
null
null
null
null
0.607849
0.495631
null
CO_3216201414775078575547807
3216201414775078575547807154909570196924080456712932187232343087344494440366179452096011710767431892921511145399236255160882160572577208629141286127087646
6119884304333255278228915462369383286957543686387754989950540972531626677132212922774851613637306568218912655423765375839485161050804581508195283328868888
[ [ 8.73091983795166, 0, 0 ], [ 0, 9.561304092407227, -2.8683910369873047 ], [ 0, 0, 17.66147232055664 ] ]
[ [ 0.0013780000153928995, 0.009956000372767448, 17.6552734375 ], [ 0.012412999756634235, 9.556907653808594, 5.96236515045166 ], [ 8.720132827758789, 4.792456150054932, 0.0061599998734891415 ], [ 8.729974746704102, 4.786142826080322, 8.835211753845215 ], [ 4.37020206451416, 9.557696342468262, 14.789836883544922 ], [ 4.375576019287109, 0.012039000168442726, 8.825550079345703 ], [ 4.370265960693359, 4.7832350730896, 0.00046999999904073775 ], [ 4.353608131408691, 4.770880222320557, 8.835241317749023 ], [ 8.72207260131836, 2.3903369903564453, 4.414466857910156 ], [ 8.723858833312988, 2.3688340187072754, 13.248358726501465 ], [ 8.729267120361328, 7.164107799530029, 4.421133995056152 ], [ 0.01155600044876337, 7.175850868225098, 13.245231628417969 ], [ 4.372167110443115, 2.384890079498291, 4.409099102020264 ], [ 4.372835159301758, 2.389293909072876, 13.246384620666504 ], [ 4.37523078918457, 7.163344860076904, 4.4132161140441895 ], [ 4.358098983764648, 7.187119960784912, 13.25733470916748 ], [ 2.1844420433044434, 9.557119369506836, 1.5245610475540161 ], [ 2.1822381019592285, 9.548127174377441, 10.388777732849121 ], [ 2.1691439151763916, 4.7710771560668945, 4.417459964752197 ], [ 2.195472002029419, 4.763177871704102, 13.25559139251709 ], [ 6.5359930992126465, 9.558552742004395, 1.5494860410690308 ], [ 6.54229211807251, 0.010631999932229519, 13.24557113647461 ], [ 6.549001216888428, 4.76814603805542, 4.413809776306152 ], [ 6.541017055511475, 4.788722038269043, 13.236815452575684 ], [ 2.164652109146118, 2.405000925064087, -0.0061090001836419106 ], [ 2.1873741149902344, 2.4008700847625732, 8.818458557128906 ], [ 2.1882190704345703, 7.172778129577637, 0.004600999876856804 ], [ 2.1866819858551025, 7.173009872436523, 8.829380989074707 ], [ 6.551706790924072, 2.3948071002960205, 0.005537000019103289 ], [ 6.544573783874512, 2.3962960243225098, 8.835733413696289 ], [ 6.550514221191406, 7.166816234588623, 0.004999999888241291 ], [ 6.553684234619141, 7.173943042755127, 8.828642845153809 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_2_mp-1180981_elastic_B222_dist03_9_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5142/MD_6531078691025594104585142.json
null
{"materials-project-id": "mp-1180981", "hash": "653107869102559410458514281423538895872150029232392130801686970693274945128086488043021726666140739981502625209884839478367144782696676957923299924429741", "id": "MD_6531078691025594104585142"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4944014651383639673301324
4944014651383639673301324673001148408728295756872143834748732221316070894157362773276807059118919636115969231426407974288151632230768520420760165829807248
2025-04-17T18:26:41
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-15.709196
[ [ 0.017923729494214058, -0.07235012203454971, 0.008433319628238678 ], [ -0.01289966981858015, -0.050284091383218765, -0.09939122945070267 ], [ 0.18205471336841583, -0.05588870123028755, -0.01914690062403679 ], [ 0.12963292002677917, -0.1085958480834961, -0.016131849959492683 ], [ -0.171129509806633, 0.04883604124188423, -0.08755180984735489 ], [ 0.026132240891456604, -0.10403750836849213, -0.06267069280147552 ], [ -0.12557624280452728, -0.04886125028133392, 0.044848110526800156 ], [ -0.008077830076217651, -0.037589069455862045, 0.05481981858611107 ], [ -0.02247978001832962, -0.008359700441360474, 0.02707695960998535 ], [ 0.11946757882833481, 0.1471571922302246, 0.07913880795240402 ], [ 0.02173786051571369, -0.028169749304652214, 0.03603636100888252 ], [ -0.08455401659011841, -0.0625464916229248, -0.09819670766592026 ], [ -0.060567449778318405, 0.06144037842750549, 0.18100225925445557 ], [ -0.009694529697299004, 0.17618948221206665, -0.15757736563682556 ], [ -0.0021092300303280354, 0.1429401934146881, 0.10948512703180313 ] ]
[ [ -0.6674039959907532, 0.3189760148525238, 0.015971999615430832 ], [ 0.3189760148525238, -0.5505719780921936, -0.1317099928855896 ], [ 0.015971999615430832, -0.1317099928855896, -0.4129810035228729 ] ]
true
null
null
null
null
null
0.236574
0.142215
null
CO_1309807385956084133600975
13098073859560841336009752097987388645006349848325613353022942211621710446029717260890268395195237080511446738322672926034762161595854221977605966748613058
1137154873571678769597777413375643414804526703888041427207598857227543646765777155648719625644389704383526793024664842902077393701437658225362110554564268
[ [ 8.289015769958496, 0, 0 ], [ 0, 8.289015769958496, 0 ], [ 0, 0, 8.289015769958496 ] ]
[ [ 0.044502001255750656, 0.11574800312519073, 4.181879043579102 ], [ 0.11832399666309357, 4.146850109100342, 0.0938669964671135 ], [ 8.242183685302734, 4.299588203430176, 4.234749794006348 ], [ 4.139875888824463, 0.06370499730110168, 0.12302800267934799 ], [ 4.224360942840576, 0.07328400015830994, 4.202820777893066 ], [ 4.259568214416504, 4.23300313949585, 0.007807999849319458 ], [ 4.235793113708496, 4.210249900817871, 4.177472114562988 ], [ 2.030426025390625, 2.118130922317505, 2.1577959060668945 ], [ 2.015275001525879, 2.0784270763397217, 6.305875778198242 ], [ 2.092880964279175, 6.154430866241455, 2.090204954147339 ], [ 2.0866000652313232, 6.266837120056152, 6.261744022369385 ], [ 6.339086055755615, 2.200242042541504, 2.127063035964966 ], [ 6.266341209411621, 2.0504510402679443, 6.194858074188232 ], [ 6.339809894561768, 6.241084098815918, 2.1414220333099365 ], [ 6.353858947753906, 6.251148223876953, 6.221522808074951 ] ]
[ true, true, true ]
I15
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
15
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_4_mp-684663_vacancies_Vac_0_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1424/MD_4170555091941978862451424.json
null
{"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4944335698573667165774365
4944335698573667165774365361194605486876387998893304895650825232591532999240454462705897503161826550664941113214174739218634940315456995457320357499360619
2025-04-16T18:18:40
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-22.246054
[ [ -0.06520521640777588, 0.004173890221863985, 0.08564866334199905 ], [ -0.1698715090751648, 0.3438585698604584, 0.002928480040282011 ], [ 0.41643232107162476, -0.1871185004711151, -0.1347661167383194 ], [ -0.06064252927899361, -0.3374118208885193, -0.03962654992938042 ], [ -0.02636883035302162, 0.3027831017971039, 0.005701200105249882 ], [ -0.09042931348085403, -0.4198022484779358, 0.10050664097070694 ], [ -0.3210138976573944, -0.13198670744895935, -0.00910301972180605 ], [ 0.31841233372688293, 0.40586745738983154, -0.0646943673491478 ], [ 0.3710639178752899, -0.10187333822250366, 0.009262340143322945 ], [ 0.3458253741264343, 0.6213379502296448, -0.007303169928491116 ], [ 0.1406908929347992, 0.06074808910489082, -0.10284613817930222 ], [ -0.4171065390110016, -0.39896532893180847, 0.09203779697418213 ], [ -0.29128319025039673, 0.10748478770256042, 0.07566826790571213 ], [ -0.31474047899246216, 0.22880102694034576, 0.08784603327512741 ], [ -0.22277621924877167, -0.04858627915382385, 0.03125571087002754 ], [ 0.38706785440444946, -0.4495050609111786, -0.13227112591266632 ] ]
[ [ 0.8503080010414124, -0.04344800114631653, 0.15670199692249298 ], [ -0.04344800114631653, 0.7892320156097412, -0.03569699823856354 ], [ 0.15670199692249298, -0.03569699823856354, 0.4318090081214905 ] ]
true
null
null
null
null
null
0.711132
0.396624
null
CO_6980872691005280914961868
6980872691005280914961868977572555023112202156475995864065430294372469975212178683347224171984840482906658057463400571402845987762862012743959452824400628
9604403546007263348114123654679653618665460728039615045617481204223311714070199851618963891262721447274089257674129096077416168460298759108567280697570100
[ [ 6.469823837280273, 0, 0 ], [ 0, 6.469823837280273, 0 ], [ 0, 0, 22.177001953125 ] ]
[ [ 0.021199999377131462, 0.14978300034999847, 22.071609497070312 ], [ 0.142658993601799, 6.438697814941406, 8.518349647521973 ], [ 6.361962795257568, 3.4120569229125977, 0.08198200166225433 ], [ 6.395027160644531, 3.2880959510803223, 8.60610294342041 ], [ 3.254889965057373, 6.44970178604126, 22.100732803344727 ], [ 3.367548942565918, 0.07158099859952927, 8.447957038879395 ], [ 3.220999002456665, 3.269895076751709, 0.007838999852538109 ], [ 3.109220027923584, 3.1996750831604004, 8.596718788146973 ], [ 1.5427180528640747, 1.5615719556808472, 4.231429100036621 ], [ 1.5591280460357666, 1.428447961807251, 12.804776191711426 ], [ 1.6316360235214233, 4.776438236236572, 4.338761806488037 ], [ 1.6794869899749756, 4.800556182861328, 12.789050102233887 ], [ 4.864262104034424, 1.499235987663269, 4.140944957733154 ], [ 4.8743767738342285, 1.6660569906234741, 12.799579620361328 ], [ 4.916112899780273, 4.752954959869385, 4.21835994720459 ], [ 4.8173627853393555, 4.993844032287598, 12.955201148986816 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_3_mp-601148_elastic_B222_dist03_4_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2193/MD_1280003686627844399572193.json
null
{"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4947633953855868100568903
4947633953855868100568903532262104772641451854085881756476093375896163727764851210747948003130536380279308595528997313023786512001091633207595938580988177
2025-04-17T18:37:27
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-19.281487
[ [ 0.11285018920898438, 0.17980541288852692, 0.4947672486305237 ], [ -0.08634345978498459, 0.4129185080528259, 0.5275263786315918 ], [ 0.161251962184906, 0.31276828050613403, -0.01204907987266779 ], [ -0.08304698765277863, 0.24239851534366608, -0.011695080436766148 ], [ -0.13723182678222656, 0.43947458267211914, 0.6038293838500977 ], [ 0.03279991075396538, -0.06731285154819489, 0.45390555262565613 ], [ -0.14850282669067383, 0.3499595522880554, 0.026234030723571777 ], [ 0.11365766078233719, 0.6234683394432068, -0.02170662023127079 ], [ 0.14961537718772888, -0.46742743253707886, -0.003978230059146881 ], [ 0.14069488644599915, -0.03828335180878639, 0.0016245299484580755 ], [ 0.197716623544693, -0.16185642778873444, -0.4857771396636963 ], [ -0.3513477146625519, -0.49298495054244995, -0.6110129356384277 ], [ -0.12720361351966858, -0.38770171999931335, 0.054420240223407745 ], [ -0.13218660652637482, -0.3005191385746002, -0.033053189516067505 ], [ -0.19776642322540283, -0.19293974339962006, -0.5077787041664124 ], [ 0.3551364839076996, -0.45183423161506653, -0.4752385914325714 ] ]
[ [ -6.9181599617004395, -0.1326099932193756, -0.007712999824434519 ], [ -0.1326099932193756, 14.345824241638184, 5.229520797729492 ], [ -0.007712999824434519, 5.229520797729492, 4.440785884857178 ] ]
true
null
null
null
null
null
0.860126
0.510503
null
CO_1326212945983575186811080
13262129459835751868110807953795587512897509670179700989177769465100742331548955137043340872603109949717339957053937863587888693021252031202319774597034502
6908661588515900092522816218312463408053763772315488240816229724117655241240608745231122064091551626343467361829487576258953743844309141242775257520861653
[ [ 6.469823837280273, 0, 0 ], [ 0, 6.469823837280273, -1.9409470558166504 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 0.001436999998986721, 0.04341299831867218, 17.04157829284668 ], [ 0.053171999752521515, 6.445292949676514, 6.601466178894043 ], [ 6.412566184997559, 3.3144779205322266, 0.029843999072909355 ], [ 6.458493232727051, 3.283332109451294, 8.551241874694824 ], [ 3.250483989715576, 6.449233055114746, 15.115673065185547 ], [ 3.278028964996338, 0.051493000239133835, 8.516663551330566 ], [ 3.2510440349578857, 3.2702760696411133, 0.0024979999288916588 ], [ 3.172116994857788, 3.21224308013916, 8.551248550415039 ], [ 1.569422960281372, 1.5923839807510376, 4.254179954528809 ], [ 1.577976942062378, 1.491312026977539, 12.799165725708008 ], [ 1.6051959991455078, 4.822547912597656, 4.2742109298706055 ], [ 1.6642940044403076, 4.876934051513672, 12.770459175109863 ], [ 4.877863883972168, 1.5664479732513428, 4.228557109832764 ], [ 4.880908012390137, 1.5886969566345215, 12.789230346679688 ], [ 4.891911029815674, 4.818542957305908, 4.235397815704346 ], [ 4.813676834106445, 4.931966781616211, 12.830547332763672 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_3_mp-601148_elastic_B222_dist03_9_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3423/MD_7545268942500756083383423.json
null
{"materials-project-id": "mp-601148", "temperature": 420, "hash": "7545268942500756083383423508115472060835050507826479236052857752921852413064587840272616777887192257348516647663656088733250101133350678334212486922239358", "id": "MD_7545268942500756083383423"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4942168471368798028533978
4942168471368798028533978559872430787191354014382156148559341650280229515400852294871425335079439134498152334169757536336945070966196411851324821461732941
2025-04-16T18:27:25
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
13.442352
[ [ 4.759739398956299, 4.663100719451904, 8.641792297363281 ], [ -0.12947195768356323, 0.03505123034119606, 0.0016709000337868929 ], [ 0.37604978680610657, -0.40828201174736023, -0.437345027923584 ], [ 0.011838169768452644, -0.013547560200095177, -0.006835380103439093 ], [ -0.3577222526073456, 0.3811255991458893, -0.4530280828475952 ], [ -0.015447409823536873, -0.0262904092669487, -0.009179780259728432 ], [ -4.557880878448486, -4.554739952087402, 8.389431953430176 ], [ 0.04329128935933113, 0.04596972092986107, -0.037876129150390625 ], [ 4.670629501342773, 4.579718589782715, -8.485746383666992 ], [ 0.00043991999700665474, 0.07979138195514679, -0.011234230361878872 ], [ 0.35281500220298767, -0.33537712693214417, 0.4098580777645111 ], [ -0.03879278153181076, -0.029971130192279816, -0.006137419957667589 ], [ -0.3596132695674896, 0.3706304132938385, 0.4748826324939728 ], [ -0.024274559691548347, -0.003639240050688386, 0.016223009675741196 ], [ -4.750457286834717, -4.751714706420898, -8.663788795471191 ], [ -5.016235828399658, -5.046921253204346, -0.07817760109901428 ], [ 5.0350565910339355, 5.015124797821045, 0.2554706037044525 ] ]
[ [ 120.45455932617188, 14.615936279296875, 0.49221599102020264 ], [ 14.615935325622559, 120.63787841796875, 0.49449700117111206 ], [ 0.4922170042991638, 0.4944959878921509, 153.10955810546875 ] ]
true
null
null
null
null
null
10.96389
3.561818
null
CO_2280986927068889064416794
2280986927068889064416794128510543261032283647955783678090861351938477178344386627537524455182031756212506375869292495910686598561291245594560448037666922
97185978865052814753595999343445987256959437693107284310933331587520281377993523380626727623909212584658414635882722633253428158494677363928579889724913
[ [ 7.178400039672852, 0, 0 ], [ 0, 7.178400039672852, 0 ], [ 0, 0, 7.178400039672852 ] ]
[ [ 1.8159220218658447, 1.8190200328826904, 1.8328399658203125 ], [ 3.5934131145477295, 7.17595100402832, 0.0003910000086762011 ], [ 5.380268096923828, 1.7990150451660156, 1.7959829568862915 ], [ 7.177524089813232, 3.5925259590148926, 0.0024019998963922262 ], [ 1.794603943824768, 5.383028030395508, 1.7918570041656494 ], [ 3.5927751064300537, 3.5933918952941895, 7.176633834838867 ], [ 5.364620208740234, 5.365344047546387, 1.8349050283432007 ], [ 7.173091888427734, 7.175563812255859, 3.5915279388427734 ], [ 1.8114010095596313, 1.8144429922103882, 5.343552112579346 ], [ 3.585747003555298, 7.168811798095703, 3.5900959968566895 ], [ 5.383986949920654, 1.791314959526062, 5.388031005859375 ], [ 0.004129999782890081, 3.592039108276367, 3.5890250205993652 ], [ 1.7954399585723877, 5.382071018218994, 5.383047103881836 ], [ 3.591641902923584, 3.5878379344940186, 3.58935809135437 ], [ 5.366006851196289, 5.360253810882568, 5.342583179473877 ], [ 0.865909993648529, 0.876945972442627, 0.004499000031501055 ], [ 6.309117794036865, 6.306441783905029, 7.170468807220459 ] ]
[ true, true, true ]
I17
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
17
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_4_mp-684663_interstitials_BCC2_db110_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5116/MD_4078305070143412340585116.json
null
{"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4945818784924298496655573
4945818784924298496655573799206188138546001055156762419155289571936684814464170854508042675435274628076842528881196172028328349518916695049388160384990418
2025-04-16T18:47:29
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-20.892303
[ [ -0.35391345620155334, -0.0032451599836349487, 0.015501489862799644 ], [ -0.41724836826324463, 0.03570840135216713, 0.005480729974806309 ], [ -0.3004302680492401, -0.005608370061963797, -0.015817519277334213 ], [ -0.35746198892593384, -0.03555136173963547, -0.004632759839296341 ], [ 0.31311771273612976, 0.015669850632548332, 0.005774170160293579 ], [ 0.32369184494018555, -0.038239240646362305, 0.011121559888124466 ], [ 0.3130561113357544, -0.007723929826170206, -0.004639829974621534 ], [ 0.42441797256469727, 0.03742966055870056, -0.012170529924333096 ], [ -0.28496140241622925, -0.006686190143227577, 0.008629890158772469 ], [ -0.3161655366420746, 0.03897697851061821, -0.0036214999854564667 ], [ -0.3171842098236084, 0.004815389867872, -0.00829050038009882 ], [ -0.39930233359336853, -0.02676565945148468, 0.002871519885957241 ], [ 0.321853905916214, 0.006955270189791918, 0.00493955984711647 ], [ 0.3360256552696228, 0.005221719853579998, 0.013425859622657299 ], [ 0.30762869119644165, -0.004159039817750454, -0.004722170066088438 ], [ 0.40686655044555664, -0.016695870086550713, -0.0138605497777462 ] ]
[ [ 7.507731914520264, -0.002491000108420849, -0.0014019999653100967 ], [ -0.002492000116035342, -29.97311782836914, 0.0002730000123847276 ], [ -0.0014009999576956034, 0.0002739999908953905, 0.6528840065002441 ] ]
true
null
null
null
null
null
0.426239
0.344192
null
CO_4743107490713009278381063
4743107490713009278381063451629549199217823868582317769897959271447404626498691060267818786077451294250768913521233351249547002053304118022824475448911259
8779970640250467076200862346992440897724210265146427801556625195956325507490813136213377436386274362139396664224555118901265045426209868381161759015863746
[ [ 8.410771369934082, 0, 0 ], [ 0, 6.469823837280273, 0 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 8.406817436218262, 0.012118999846279621, 17.049053192138672 ], [ 0.012865999713540077, 6.459794044494629, 8.529001235961914 ], [ 8.388192176818848, 3.2566521167755127, 0.00955899991095066 ], [ 8.403300285339355, 3.2468490600585938, 8.536605834960938 ], [ 3.244096040725708, 6.460910797119141, 17.053525924682617 ], [ 3.252434015274048, 0.015301000326871872, 8.52103042602539 ], [ 3.244309902191162, 3.2424819469451904, 0.0007859999896027148 ], [ 3.218825101852417, 3.2233591079711914, 8.53661823272705 ], [ 1.597998023033142, 1.613455057144165, 4.261378765106201 ], [ 1.600633978843689, 1.580214023590088, 12.795806884765625 ], [ 1.609097957611084, 4.844518184661865, 4.27235221862793 ], [ 1.629235029220581, 4.862675189971924, 12.791748046875 ], [ 4.864816188812256, 1.6050200462341309, 4.253054141998291 ], [ 4.86585807800293, 1.6118160486221313, 12.792821884155273 ], [ 4.869471073150635, 4.843308925628662, 4.260076999664307 ], [ 4.843306064605713, 4.8801188468933105, 12.810439109802246 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_3_mp-601148_elastic_B222_dist03_0_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4568/MD_2586628337417982394334568.json
null
{"materials-project-id": "mp-601148", "hash": "2586628337417982394334568822850438826118456502371822589421401478242977949049707815872833323304279177352693040309864444097903864387154520125846438988569827", "id": "MD_2586628337417982394334568"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4967848935510380160155386
4967848935510380160155386160088460621833464631144823840913958246598236796837468483756672547047227143421805249201027792834022158253354904329179645416738944
2025-04-16T18:47:34
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-43.687256
[ [ 0.24020415544509888, 0.07663606107234955, 0.0662136822938919 ], [ 0.2960902452468872, -0.010583260096609592, 0.02546685002744198 ], [ -0.19960570335388184, 0.06417082250118256, -0.05020704120397568 ], [ -0.1734790802001953, 0.15292873978614807, -0.04770677164196968 ], [ 0.21822451055049896, 0.03501627966761589, 0.08311229944229126 ], [ 0.306662917137146, 0.02245319075882435, 0.08149191737174988 ], [ -0.19070298969745636, 0.24028794467449188, -0.022535480558872223 ], [ -0.19955605268478394, 0.1277303546667099, -0.06041054055094719 ], [ 0.11566916108131409, -0.057797301560640335, 0.029362240806221962 ], [ 0.2686213552951813, -0.12897638976573944, 0.009480860084295273 ], [ -0.15801748633384705, -0.045633818954229355, -0.054484110325574875 ], [ -0.34946954250335693, -0.08940643072128296, -0.061183810234069824 ], [ 0.050841379910707474, -0.15222345292568207, 0.05906585976481438 ], [ 0.2378229945898056, -0.09334027022123337, 0.05301342159509659 ], [ -0.22001002728939056, 0.010806719772517681, -0.07413879781961441 ], [ -0.258502334356308, -0.23632803559303284, -0.08323808014392853 ], [ -0.18311092257499695, 0.044253431260585785, 0.09622926265001297 ], [ -0.34665152430534363, 0.09941402077674866, 0.06797776371240616 ], [ 0.12349396198987961, 0.1648646891117096, -0.0838707908987999 ], [ 0.1551620066165924, 0.4282675087451935, -0.07914184033870697 ], [ -0.16998937726020813, 0.046240098774433136, 0.015198799781501293 ], [ -0.20546774566173553, 0.04486086964607239, -0.018612800166010857 ], [ 0.19407649338245392, 0.13369561731815338, -0.023042090237140656 ], [ 0.21542572975158691, 0.11503490805625916, 0.026976950466632843 ], [ -0.18017035722732544, -0.34338486194610596, 0.07518161088228226 ], [ -0.17572535574436188, -0.16571998596191406, 0.12080898135900497 ], [ 0.2845642566680908, 0.0021644500084221363, -0.06463596224784851 ], [ 0.2680959403514862, -0.05573752894997597, -0.09184735268354416 ], [ -0.18359221518039703, -0.19715122878551483, -0.004898789804428816 ], [ -0.33448565006256104, -0.19584901630878448, 0.02289626933634281 ], [ 0.256825715303421, -0.07907058298587799, 0.009638730436563492 ], [ 0.2966937720775604, 0.04236283898353577, -0.022355809807777405 ] ]
[ [ 9.482934951782227, -0.41297999024391174, 0.06740099936723709 ], [ -0.4129810035228729, 21.692886352539062, -2.8622219562530518 ], [ 0.0674000009894371, -2.8622219562530518, 0.9056770205497742 ] ]
true
null
null
null
null
null
0.462333
0.272403
null
CO_2429995636613777249666165
2429995636613777249666165795525068957088099680254427567884878654368559364036178747775507869363652003745124279722606596604974693012072779714504471608570316
12986362315450590645198657465380150666484782386390719940238392550091199957881636894420183981099003315044543732217253463840087801534297260501761519269491701
[ [ 8.73091983795166, 0, 0 ], [ 0, 9.561304092407227, 2.8683910369873047 ], [ 0, 0, 17.66147232055664 ] ]
[ [ 0.02556600049138069, 0.19648900628089905, 17.693639755249023 ], [ 0.17494900524616241, 0.18188300728797913, 8.859617233276367 ], [ 8.646086692810059, 4.7388081550598145, 17.76582908630371 ], [ 8.66118335723877, 4.699807167053223, 8.919352531433105 ], [ 4.430325984954834, 0.13685399293899536, 17.693269729614258 ], [ 4.49733304977417, 0.1874690055847168, 8.87087345123291 ], [ 4.329078197479248, 4.6209259033203125, 17.72101593017578 ], [ 4.258739948272705, 4.661697864532471, 8.910691261291504 ], [ 8.687760353088379, 2.471860885620117, 4.349646091461182 ], [ 0.010979999788105488, 2.4581570625305176, 13.193560600280762 ], [ 8.7075777053833, 7.007706165313721, 4.383648872375488 ], [ 0.017510000616312027, 6.979165077209473, 13.208722114562988 ], [ 4.3484930992126465, 2.4900600910186768, 4.309645175933838 ], [ 4.405317783355713, 2.511509895324707, 13.19703483581543 ], [ 4.410806179046631, 6.949237823486328, 4.336878776550293 ], [ 4.298601150512695, 7.1403489112854, 13.252878189086914 ], [ 2.180008888244629, 0.11267200112342834, 4.301602840423584 ], [ 2.13624906539917, 0.08444199711084366, 13.360786437988281 ], [ 2.167975902557373, 4.598020076751709, 4.479629039764404 ], [ 2.2580690383911133, 4.542850971221924, 13.355025291442871 ], [ 6.432567119598389, 0.1400820016860962, 4.460346221923828 ], [ 6.457544803619385, 0.2068829983472824, 13.284152030944824 ], [ 6.5429911613464355, 4.630981922149658, 4.465237140655518 ], [ 6.594299793243408, 4.732633113861084, 13.253005027770996 ], [ 2.087066888809204, 2.599118947982788, 17.574779510498047 ], [ 2.129765033721924, 2.5281779766082764, 8.699586868286133 ], [ 2.2709689140319824, 7.014245986938477, 17.677091598510742 ], [ 2.2438979148864746, 7.045938968658447, 8.750797271728516 ], [ 6.489364147186279, 2.5090670585632324, 17.63579559326172 ], [ 6.541485786437988, 2.5433669090270996, 8.803677558898926 ], [ 6.61962890625, 7.011909008026123, 17.661144256591797 ], [ 6.632526874542236, 7.003276824951172, 8.800480842590332 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_2_mp-1180981_elastic_B222_dist03_8_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3187/MD_5911705779542798431413187.json
null
{"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4972099335859432063890852
497209933585943206389085201933891993532868141405298521044206915552934390455830190207574738108840084459328257624939903636100135815495572935673574348013243
2025-04-16T21:37:22
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
13.158467
[ [ -8.902124404907227, -4.4873738288879395, 0.10427112132310867 ], [ 0.04864583909511566, 4.388946056365967, 8.797009468078613 ], [ 8.93255615234375, -4.365380764007568, 0.059015270322561264 ], [ 0.01656314916908741, 0.40132468938827515, 0.3377377390861511 ], [ 0.12583133578300476, 0.13315314054489136, 0.028889549896121025 ], [ -0.0853213295340538, -0.1399986743927002, -0.07195332646369934 ], [ -0.15836189687252045, -0.04002596065402031, -0.06354586035013199 ], [ 0.12997019290924072, -0.7014040946960449, 0.8433877229690552 ], [ -0.35046637058258057, -0.500206708908081, -0.06030653044581413 ], [ 0.018924899399280548, 4.534251689910889, -8.876663208007812 ], [ 0.43817058205604553, -0.4175570607185364, 0.003473249962553382 ], [ -0.07521083950996399, 0.42452189326286316, -0.3678569495677948 ], [ -0.9101359248161316, 0.8953205347061157, 0.01724053919315338 ], [ -0.05127586051821709, -0.04907112941145897, 0.10586383193731308 ], [ 0.8114547729492188, 0.7930033206939697, 0.08296378701925278 ], [ 0.0634002834558487, -0.9497630596160889, -1.0091984272003174 ], [ -0.052556831389665604, 0.08023378252983093, 0.0697658583521843 ] ]
[ [ 135.3642578125, -0.05212400108575821, 0.2660990059375763 ], [ -0.05212400108575821, 116.3322525024414, -0.07496500015258789 ], [ 0.2660990059375763, -0.07496599853038788, 135.11276245117188 ] ]
true
null
null
null
null
null
9.969715
2.806687
null
CO_4630580417950575267928384
4630580417950575267928384044132208416807853372457476307036714674401256132178807586745227737128875215997126319347567943565389926591270166564018432547161279
10029988674595159573708140283344584114237891531852881090132178738181512089168242461509137696719067803497104478317155187294455992600878358949374727297953657
[ [ 7.178400039672852, 0, 0 ], [ 0, 7.178400039672852, 0 ], [ 0, 0, 7.178400039672852 ] ]
[ [ 6.942899227142334, 7.069811820983887, 7.175426959991455 ], [ 1.8059829473495483, 1.9002039432525635, 2.0214309692382812 ], [ 3.81831693649292, 7.07499885559082, 0.009150000289082527 ], [ 5.3817901611328125, 1.8065129518508911, 1.8033770322799683 ], [ 0.0009510000236332417, 3.5893330574035645, 7.176560878753662 ], [ 1.8019009828567505, 5.388285160064697, 1.7936890125274658 ], [ 3.5946550369262695, 3.5975210666656494, 0.000986000057309866 ], [ 5.372557163238525, 5.374940872192383, 1.8046879768371582 ], [ 7.165194988250732, 7.170835018157959, 3.587641954421997 ], [ 1.7864429950714111, 1.8925800323486328, 5.143622875213623 ], [ 3.590675115585327, 7.169717788696289, 3.5953071117401123 ], [ 5.39267110824585, 1.8057529926300049, 5.3799519538879395 ], [ 0.00021100000594742596, 3.58616304397583, 3.583617925643921 ], [ 1.799852967262268, 5.376033782958984, 5.381217956542969 ], [ 3.6014480590820312, 3.5870420932769775, 3.5886731147766113 ], [ 5.376259803771973, 5.396734237670898, 5.38897705078125 ], [ 1.7899919748306274, 0.8948330283164978, 7.171282768249512 ] ]
[ true, true, true ]
I17
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
17
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_4_mp-684663_interstitials_BCC2_interTd_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1424/MD_4170555091941978862451424.json
null
{"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4978634539155366872176544
4978634539155366872176544444229785252687685283464345132594848609412047186245178585091227897668705825118149130156303187308843627326329004593797333923970981
2025-04-16T18:47:56
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-20.562361
[ [ -0.6238645911216736, 0.0515843890607357, -0.7882524132728577 ], [ 0.1839270442724228, 0.8467161655426025, 0.15102270245552063 ], [ -0.5045560002326965, 0.14038629829883575, 0.3363795876502991 ], [ -0.8279957175254822, 0.1173974871635437, -0.9699861407279968 ], [ 1.3584117889404297, 0.060539670288562775, 1.0216174125671387 ], [ 0.6099570989608765, -0.5218015909194946, -0.6804198026657104 ], [ 1.7390916347503662, -0.6602737307548523, -1.2941973209381104 ], [ -0.1723107546567917, 0.09659682214260101, 0.2931276857852936 ], [ 0.1451541930437088, -0.4414353370666504, -0.6215608716011047 ], [ -0.22157089412212372, 0.07065045088529587, 0.1519651561975479 ], [ -0.4728587567806244, 0.2279428094625473, 0.6270724534988403 ], [ -0.13041739165782928, -0.14973630011081696, -0.4347279965877533 ], [ 0.18787558376789093, 0.12324666976928711, 1.5715631246566772 ], [ 0.5785506367683411, 0.1288527101278305, -0.3726983070373535 ], [ -0.92148357629776, 0.6298611164093018, 0.5185160040855408 ], [ -0.9276271462440491, -0.7199307680130005, 0.4907006025314331 ] ]
[ [ 17.28517723083496, -0.8225070238113403, 1.3235770463943481 ], [ -0.8225070238113403, 4.422335147857666, 1.094238042831421 ], [ 1.3235780000686646, 1.0942389965057373, 20.819732666015625 ] ]
true
null
null
null
null
null
2.266131
1.018912
null
CO_2078870925491607183388029
2078870925491607183388029110471490621306770304195553951841703749296132984389137425062160336770431464371112611252699955240199391871672185823100800999747882
5634287107404992902923951200336376346886496792949987244522402507726743649548339972773553850344901623012820650392769121235541810859301134273212022754254732
[ [ 7.756648063659668, 0, 0 ], [ 0, 7.517283916473389, 0 ], [ 0, 0, 16.592723846435547 ] ]
[ [ 0.4391289949417114, 1.3334380388259888, 14.489960670471191 ], [ 6.208514213562012, 5.888979911804199, 8.557249069213867 ], [ 6.021772861480713, 4.912522792816162, 14.448944091796875 ], [ 3.9938199520111084, 1.3191560506820679, 10.961336135864258 ], [ 2.172853946685791, 1.2400660514831543, 16.418899536132812 ], [ 0.6139050126075745, 5.691606044769287, 6.90496301651001 ], [ 7.106004238128662, 3.706916093826294, 2.032907009124756 ], [ 2.585422992706299, 1.248749017715454, 8.261484146118164 ], [ 3.001457929611206, 0.8665850162506104, 2.6210360527038574 ], [ 1.7766209840774536, 4.852414131164551, 11.715392112731934 ], [ 3.084981918334961, 4.868381023406982, 5.517644882202148 ], [ 6.157173156738281, 1.3356859683990479, 12.595271110534668 ], [ 3.0315380096435547, 1.2359390258789062, 5.240861892700195 ], [ 3.7397360801696777, 4.510310173034668, 15.944496154785156 ], [ 5.195440769195557, 4.437310218811035, 3.6281321048736572 ], [ 3.94148588180542, 5.172928810119629, 9.995938301086426 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter3_1_mp-639751_elastic_B222_dist03_0_420_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1007399589705287851322643
10073995897052878513226434557991926522872727791909475052001733866042993710419581879738351845840772275276934562811122298724499389568238848746672354012364850
2025-04-16T16:04:01
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-22.341194
[ [ -0.09310147911310196, -0.05396965891122818, 0.09596306085586548 ], [ -0.1676574945449829, 0.18534399569034576, 0.0063986401073634624 ], [ 0.2739578187465668, -0.1527562439441681, -0.15071475505828857 ], [ 0.058875150978565216, -0.178965225815773, -0.05076152831315994 ], [ -0.011794660240411758, 0.20683149993419647, 0.01425589993596077 ], [ -0.12430647015571594, -0.24867023527622223, 0.11392171680927277 ], [ -0.1645941138267517, -0.013976859860122204, -0.015312629751861095 ], [ 0.23055799305438995, 0.23406769335269928, -0.07148119807243347 ], [ 0.23887230455875397, -0.08001101762056351, 0.009022530168294907 ], [ 0.18544168770313263, 0.35951924324035645, -0.0017372400034219027 ], [ 0.03642497956752777, 0.03323782980442047, -0.11736571043729782 ], [ -0.20507854223251343, -0.0962972417473793, 0.10225124657154083 ], [ -0.14837299287319183, 0.08920936286449432, 0.09056436270475388 ], [ -0.14042243361473083, 0.023318490013480186, 0.09508536756038666 ], [ -0.12993265688419342, -0.022064389660954475, 0.03380376845598221 ], [ 0.16088396310806274, -0.2850233018398285, -0.15358653664588928 ] ]
[ [ -0.07599300146102905, 0.013975000008940697, 0.10123299807310104 ], [ 0.013975000008940697, 0.10541000217199326, -0.01618799939751625 ], [ 0.10123399645090103, -0.01618799939751625, 0.4300830066204071 ] ]
true
null
null
null
null
null
0.404531
0.240262
null
CO_1144947386327654760893233
11449473863276547608932335229365334279464337476832145820795065378382367480902368006590793675157669479160007981091616142270430025951977120847020022255665328
7898796109852492061832726577549466818202781805900945312436174328583179224734959275853263105851420348368037071090741783049751171159305248022680583471613224
[ [ 6.469823837280273, 0, 0 ], [ 0, 6.469823837280273, 0 ], [ 0, 0, 22.177001953125 ] ]
[ [ 0.025171000510454178, 0.18181400001049042, 22.05560302734375 ], [ 0.15706199407577515, 6.4611639976501465, 8.5152587890625 ], [ 6.372649192810059, 3.4306039810180664, 0.08975300192832947 ], [ 6.372104167938232, 3.270648956298828, 8.620111465454102 ], [ 3.2518439292907715, 0.001032999949529767, 22.083337783813477 ], [ 3.386112928390503, 0.051906000822782516, 8.43770694732666 ], [ 3.1937930583953857, 3.2645349502563477, 0.009783999994397163 ], [ 3.1136960983276367, 3.2252519130706787, 8.605874061584473 ], [ 1.5576659440994263, 1.5441479682922363, 4.2259697914123535 ], [ 1.5763839483261108, 1.4514859914779663, 12.804727554321289 ], [ 1.649590015411377, 4.764908790588379, 4.34834098815918 ], [ 1.6556049585342407, 4.748631000518799, 12.795517921447754 ], [ 4.842970848083496, 1.48259699344635, 4.119400978088379 ], [ 4.851168155670166, 1.7005579471588135, 12.807767868041992 ], [ 4.907320976257324, 4.7310991287231445, 4.211143970489502 ], [ 4.845456123352051, 4.978384017944336, 12.979098320007324 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_3_mp-601148_elastic_B222_dist03_4_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2193/MD_1280003686627844399572193.json
null
{"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1007341502479940297049805
10073415024799402970498059053617801325690954118959801602013697216127596970817985167050899104532523630296451001763261626184686289387183328097296515397665261
2025-04-16T17:11:24
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-17.523468
[ [ 0.031703751534223557, 0.6896591782569885, -0.3461306095123291 ], [ -0.018041210249066353, 0.6967570185661316, -0.3338840901851654 ], [ 0.005085010081529617, 0.2630574107170105, -0.18057088553905487 ], [ -0.012012000195682049, 0.28918513655662537, -0.10921397805213928 ], [ -0.004672919865697622, 0.7908470630645752, -0.3536081612110138 ], [ 0.027601739391684532, 0.6020706295967102, -0.3255145251750946 ], [ -0.022116899490356445, 0.2778548300266266, -0.12705980241298676 ], [ 0.004319299943745136, 0.27664437890052795, -0.13992038369178772 ], [ 0.03120839037001133, -0.29106438159942627, 0.12539711594581604 ], [ 0.019292209297418594, -0.247716024518013, 0.1784508228302002 ], [ 0.061379071325063705, -0.672035276889801, 0.3344796895980835 ], [ -0.09127236157655716, -0.73896723985672, 0.3220456540584564 ], [ -0.008845849893987179, -0.2704784572124481, 0.1616871953010559 ], [ 0.0033486399333924055, -0.26643627882003784, 0.13353152573108673 ], [ -0.08784306794404984, -0.6281999349594116, 0.3094295561313629 ], [ 0.06098701059818268, -0.7711287140846252, 0.35144126415252686 ] ]
[ [ 13.267252922058105, 0.13811199367046356, -0.04398899897933006 ], [ 0.13811300694942474, 9.423127174377441, 4.0599470138549805 ], [ -0.04398899897933006, 4.059947967529297, 3.299190044403076 ] ]
true
null
null
null
null
null
0.866314
0.543671
null
CO_1104060910202486864459534
11040609102024868644595345881543546184313579117821804954169119621194814604294499390559573332988252341727343582901377433252692234492267106453682595264518427
9263142015234827564519366098952380725278671742147031574851036318504722307325187838326766543332823411142297254986368666368584880193219167973670218185339078
[ [ 8.289015769958496, 0, 0 ], [ 0, 8.289015769958496, -2.4867050647735596 ], [ 0, 0, 8.289015769958496 ] ]
[ [ 0.00019200000679120421, 0.016147000715136528, 8.277853965759277 ], [ 0.014204000122845173, 8.286689758300781, 1.6546369791030884 ], [ 8.273533821105957, 4.164979934692383, 0.0067980000749230385 ], [ 8.2861909866333, 4.156990051269531, 4.149319171905518 ], [ 4.148918151855469, 8.287903785705566, 5.7948689460754395 ], [ 4.155890941619873, 0.018657000735402107, 4.134730815887451 ], [ 4.1490559577941895, 4.153261184692383, -0.00038300000596791506 ], [ 4.1276631355285645, 4.137261867523193, 4.149272918701172 ], [ 2.0593008995056152, 2.0664689540863037, 2.070425033569336 ], [ 2.0615460872650146, 2.038865089416504, 6.219092845916748 ], [ 2.0686800479888916, 6.204203128814697, 2.0811800956726074 ], [ 2.085242986679077, 6.219186782836914, 6.217145919799805 ], [ 6.22376823425293, 2.0594820976257324, 2.063616991043091 ], [ 6.224617958068848, 2.0651400089263916, 6.216458797454834 ], [ 6.2274699211120605, 6.203330993652344, 2.070920944213867 ], [ 6.20585298538208, 6.233560085296631, 6.232779026031494 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_4_mp-684663_elastic_B222_dist03_9_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5116/MD_4078305070143412340585116.json
null
{"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1007622674416613801722923
10076226744166138017229231330119088874477600829040248282878476934023939286181659822826941614455785302520535200183750701773092379675290133777779157258763020
2025-04-16T17:48:31
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
37.16021
[ [ -0.0050380597822368145, -0.004225689917802811, 22.36646270751953 ], [ 0.003128279931843281, -0.0041507999412715435, -19.98371124267578 ], [ 0.0026895999908447266, 0.002426140010356903, 22.36090660095215 ], [ 0.0028437599539756775, -0.0036551300436258316, -19.980297088623047 ], [ -0.0019213400082662702, 0.004035769961774349, 22.362892150878906 ], [ 0.001303369994275272, 0.0034929700195789337, -19.98016929626465 ], [ 0.0023705000057816505, -0.003447940107434988, 22.364660263061523 ], [ -0.004219499882310629, -0.00369015010073781, -19.98417091369629 ], [ -0.00045680999755859375, 0.006871419958770275, 19.983142852783203 ], [ 0.0035144600551575422, 0.0071576801128685474, -22.364255905151367 ], [ -0.002970929956063628, -0.003386490046977997, 19.977581024169922 ], [ -0.0005506600136868656, 0.0008553499937988818, -22.359678268432617 ], [ 0.00014341999485623091, -0.00037195999175310135, 19.98558807373047 ], [ -0.002775890054181218, 0.0023105000145733356, -22.36674690246582 ], [ 0.004218889866024256, -0.008006890304386616, 19.988832473754883 ], [ -0.0022803600877523422, 0.003788159927353263, -22.370954513549805 ] ]
[ [ 91.1097640991211, -0.000004999999873689376, -0.00558699993416667 ], [ -0.000004999999873689376, 91.10973358154297, -0.007435999810695648 ], [ -0.00558699993416667, -0.007435999810695648, 385.8024597167969 ] ]
true
null
null
null
null
null
22.370955
21.173754
null
CO_3572023561198252667557270
3572023561198252667557270341160723288722088570576002795047632423400463863462680706284338344376746963272309598304636306646824381037388546832147240155729567
11000515690284301942737308774671395468341695662963120884610835777803523438176261578192936433744145228838977218182693557099751051663716820547806888433006514
[ [ 8.289015769958496, 0, 0 ], [ 0, 8.289015769958496, 0 ], [ 0, 0, 5.802310943603516 ] ]
[ [ 8.28897762298584, 0.00024500000290572643, 0.22346000373363495 ], [ 0.00037299998803064227, 8.288772583007812, 3.929898977279663 ], [ 8.288640022277832, 4.144959926605225, 0.22376200556755066 ], [ 8.288976669311523, 4.144722938537598, 3.9301400184631348 ], [ 4.144598007202148, 8.288827896118164, 0.22345399856567383 ], [ 4.14479398727417, 0.0003490000090096146, 3.9298360347747803 ], [ 4.144657135009766, 4.144662857055664, 0.22365699708461761 ], [ 4.1440582275390625, 4.144239902496338, 3.9300689697265625 ], [ 2.071937084197998, 2.072237968444824, 2.286750078201294 ], [ 2.0720150470733643, 2.071506977081299, 0.19085000455379486 ], [ 2.072129011154175, 6.216570854187012, 2.2868480682373047 ], [ 2.0725889205932617, 6.2169928550720215, 0.19088700413703918 ], [ 6.216929912567139, 2.071995973587036, 2.286626100540161 ], [ 6.216938018798828, 2.072160005569458, 0.19074800610542297 ], [ 6.217071056365967, 6.216508865356445, 2.2868471145629883 ], [ 6.216460227966309, 6.217371940612793, 0.1910180002450943 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_4_mp-684663_elastic_B222_dist03_5_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5116/MD_4078305070143412340585116.json
null
{"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1008032741196467722862577
10080327411964677228625772442139673727475699195140921327747209329320158475693972706244572396821301645839298636626655173274742933232597501249020299270883969
2025-04-16T19:03:57
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-20.449646
[ [ -0.6406397819519043, 0.04202282056212425, 0.11323373764753342 ], [ -0.7922748327255249, 0.09555506706237793, 0.05204635113477707 ], [ 0.04261742904782295, -0.08648113906383514, -0.1171891912817955 ], [ -0.5879606604576111, -0.10085143148899078, -0.04981650039553642 ], [ 0.4291876256465912, 0.1982748955488205, 0.059059251099824905 ], [ 0.21416844427585602, -0.10529664903879166, 0.08136525750160217 ], [ 0.13334274291992188, -0.15667766332626343, -0.04806762933731079 ], [ 1.1452009677886963, 0.10004044324159622, -0.08353316783905029 ], [ -0.009592980146408081, -0.03394582122564316, 0.07215957343578339 ], [ -0.04795841872692108, 0.506371259689331, -0.019619129598140717 ], [ -0.3709687888622284, 0.021880369633436203, -0.06779869645833969 ], [ -0.9802512526512146, -0.4655753970146179, -0.011105470359325409 ], [ 0.21474899351596832, 0.03769699111580849, 0.04742999002337456 ], [ 0.0797143280506134, 0.39199283719062805, 0.07132575660943985 ], [ 0.19233112037181854, -0.018429739400744438, -0.04643318057060242 ], [ 0.9782783389091492, -0.4267531931400299, -0.05281481146812439 ] ]
[ [ 9.193224906921387, 0.01852099969983101, 0.1245649978518486 ], [ 0.01852099969983101, -25.581724166870117, -0.02982099913060665 ], [ 0.1245649978518486, -0.02982199937105179, 0.5602480173110962 ] ]
true
null
null
null
null
null
1.152593
0.515225
null
CO_1176637860921613765800755
11766378609216137658007551964609501939014395627970210999853099042640384385302167983112959011563426279393873507777862080959878733930945245802000128154065454
3876537577772023832339482427541052492680986208985138255898807318059752371381452532040425676626020156624965016940825897313330581008898371959708191023611893
[ [ 8.410771369934082, 0, 0 ], [ 0, 6.469823837280273, 0 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 0.0685809999704361, 0.08024899661540985, 16.981273651123047 ], [ 0.09998399764299393, 6.447984218597412, 8.521276473999023 ], [ 8.23786735534668, 3.4133059978485107, 0.07334399968385696 ], [ 0.002983999904245138, 3.2782399654388428, 8.590323448181152 ], [ 3.2032699584960938, 6.397932052612305, 17.00660514831543 ], [ 3.3513259887695312, 0.06543999910354614, 8.464284896850586 ], [ 3.288580894470215, 3.311927080154419, 0.013910000212490559 ], [ 3.0562570095062256, 3.192547082901001, 8.581189155578613 ], [ 1.5107100009918213, 1.5769269466400146, 4.234021186828613 ], [ 1.4480910301208496, 1.3764979839324951, 12.79664134979248 ], [ 1.639827013015747, 4.790840148925781, 4.327070236206055 ], [ 1.7855639457702637, 4.909450054168701, 12.782581329345703 ], [ 4.90772819519043, 1.526258945465088, 4.1647820472717285 ], [ 4.980021953582764, 1.5551429986953735, 12.790824890136719 ], [ 4.911599159240723, 4.775341033935547, 4.233075141906738 ], [ 4.7373270988464355, 5.060510158538818, 12.9126558303833 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_3_mp-601148_elastic_B222_dist03_0_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2193/MD_1280003686627844399572193.json
null
{"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1008205879903235111654794
1008205879903235111654794531616297017470287013963815491294156588191427040433355601119196590487085115661539769322628592981638366965291122161070674955016769
2025-04-16T15:43:08
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-9.847161
[ [ -0.33464503288269043, -0.02594047039747238, -0.5598894357681274 ], [ 0.36261576414108276, 0.05424987152218819, 0.27627938985824585 ], [ -0.025078030303120613, -0.0275153499096632, 0.2867085933685303 ], [ -0.133338063955307, -0.012547739781439304, 0.22361373901367188 ], [ 0.1074812263250351, 0.03058445081114769, -0.17319537699222565 ], [ -0.12004558742046356, -0.0374877005815506, -0.26482290029525757 ], [ 0.14300471544265747, 0.018592320382595062, 0.21114897727966309 ] ]
[ [ -0.9974279999732971, -0.018223000690340996, -1.524590015411377 ], [ -0.018223000690340996, -0.09440000355243683, -0.0043379999697208405 ], [ -1.524590015411377, -0.0043379999697208405, -2.4592959880828857 ] ]
true
null
null
null
null
null
0.652791
0.345233
null
CO_4086227893804897365026395
4086227893804897365026395586132154075199810665916264857000961993226442457008244496618431376452786900198586598759977820235964050863262424325134713477273050
10526292615948386203652677877585810439758476755440250756247139760164993522540251649426550425987376043195337379456945472962243720629250393231939471810715758
[ [ 4.603332042694092, 0, 0 ], [ 0, 9.140851974487305, 0 ], [ 0, 0, 9.832478523254395 ] ]
[ [ 3.1211318969726562, 0.05877299979329109, 8.63492488861084 ], [ 0.7427170276641846, 0.020780999213457108, 6.124013900756836 ], [ 3.9350690841674805, 0.08924400061368942, 3.736077070236206 ], [ 3.903878927230835, 4.60010290145874, 1.20906400680542 ], [ 0.7576349973678589, 4.57264518737793, 8.681989669799805 ], [ 3.1012918949127197, 4.657649993896484, 6.209383010864258 ], [ 1.6113810539245605, 4.626821994781494, 3.7579410076141357 ] ]
[ true, true, true ]
I7
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53 ]
7
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_0_mp-23153_vacancies_Vac_0_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1447/MD_4296587622033974276681447.json
null
{"materials-project-id": "mp-23153", "hash": "4296587622033974276681447691913973803644278828475557813089295518527632618355450076702930904731826064635258139944650056751491135668844860087896057758803412", "id": "MD_4296587622033974276681447"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1008576090290664165420090
1008576090290664165420090133607939067868716692655211117574171054955908369942310839285397573330981550635014672238669565352241637643255087681168211418763203
2025-04-16T18:31:36
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-22.251514
[ [ 0.21314816176891327, -0.00800155010074377, -0.018136439844965935 ], [ -0.1665334850549698, 0.1288987249135971, -0.006731819827109575 ], [ -0.11440946161746979, 0.01786326989531517, 0.0094691701233387 ], [ -0.02901826985180378, -0.15124346315860748, -0.020842300727963448 ], [ -0.20703111588954926, 0.0065103801898658276, -0.014525780454277992 ], [ 0.058550119400024414, -0.026224540546536446, -0.03450385108590126 ], [ 0.10454904288053513, -0.024744100868701935, -0.06460314989089966 ], [ 0.122482530772686, 0.05428390949964523, -0.04307841137051582 ], [ 0.043706391006708145, -0.02924319915473461, 0.04587186127901077 ], [ 0.010990619659423828, 0.10381366312503815, -0.06331300735473633 ], [ -0.12099658697843552, 0.015266690403223038, -0.003744229907169938 ], [ -0.12155809998512268, -0.17338119447231293, 0.040520209819078445 ], [ -0.2250986099243164, 0.013446849770843983, 0.003176419995725155 ], [ -0.03640883043408394, -0.07644589990377426, 0.09181944280862808 ], [ 0.3138708472251892, -0.0038893099408596754, 0.059562478214502335 ], [ 0.15372541546821594, 0.1535254269838333, 0.018933530896902084 ] ]
[ [ 7.915180206298828, -0.17969100177288055, -0.1323319971561432 ], [ -0.17969100177288055, -0.33791598677635193, -0.043175000697374344 ], [ -0.13233299553394318, -0.04317399859428406, 1.037861943244934 ] ]
true
null
null
null
null
null
0.319496
0.166276
null
CO_2598642812177931086893817
2598642812177931086893817912222968111105132257257691695485225878929336564797516736640933964393624978883276459798880583092655967907728517759616272257947853
6350015574213669537814117161834095469494683094416891297254454517741291581757977862622036319360579947332537388844119883201762844653956220992916109453585457
[ [ 5.966651916503906, 0, 0 ], [ 0, 7.517283916473389, 0 ], [ 0.9888349771499634, 0, 16.592723846435547 ] ]
[ [ 0.21269799768924713, 7.346160888671875, 0.004292000085115433 ], [ 1.1920150518417358, 0.04326299950480461, 8.440651893615723 ], [ 0.2525179982185364, 3.5829930305480957, 0.03137100115418434 ], [ 1.013329029083252, 4.094311237335205, 8.360840797424316 ], [ 3.233186960220337, 7.412672996520996, 0.024553999304771423 ], [ 4.151187896728516, 0.18570999801158905, 8.469673156738281 ], [ 3.2211670875549316, 3.5863759517669678, 0.1081089973449707 ], [ 3.981264114379883, 3.899238109588623, 8.36646556854248 ], [ 0.7001029849052429, 1.567106008529663, 4.044426918029785 ], [ 1.136193037033081, 2.0671029090881348, 12.376148223876953 ], [ 0.38222000002861023, 5.351463794708252, 3.905561923980713 ], [ 1.104809045791626, 6.028913974761963, 12.52657699584961 ], [ 3.7087650299072266, 1.624627947807312, 4.231427192687988 ], [ 4.122288227081299, 2.215395927429199, 12.248085021972656 ], [ 3.328113079071045, 5.347052097320557, 3.9054789543151855 ], [ 4.060060977935791, 5.785872936248779, 12.512688636779785 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_11_105_7", "I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_11_105_9", "I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_11_105_16", "I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_11_105_27" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6767/MD_6949183642639005157256767.json
null
{"materials-project-id": "mp-639751", "temperature": 105, "hash": "6949183642639005157256767329308332964160605370861819996176187384208981355638967817217821492438917960130227014552963596785783367282904641174301315014523202", "id": "MD_6949183642639005157256767"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1006905402606654840636518
10069054026066548406365187097317382422927665709598815012203301266261130800636415352733427389917221466048487748590969921092854708362696928871683912112795455
2025-04-16T21:28:46
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
25.691729
[ [ -0.028426319360733032, -0.3109367787837982, -10.751720428466797 ], [ 0.02887081913650036, 0.09528124332427979, -0.5334617495536804 ], [ 0.47818008065223694, -0.4501108229160309, -10.175375938415527 ], [ -0.024106500670313835, -0.03985195979475975, -0.5019934177398682 ], [ -0.3026984632015228, 0.20645596086978912, -10.731976509094238 ], [ -0.008192569948732853, -0.04039889946579933, -0.5240975022315979 ], [ -0.25372084975242615, 0.16513453423976898, -10.524974822998047 ], [ 0.011890619993209839, 0.10113923251628876, -0.5257248878479004 ], [ -0.00880805030465126, -0.05279511958360672, 0.5172498822212219 ], [ 0.1602562516927719, 0.4966537356376648, 10.667084693908691 ], [ -0.038988739252090454, 0.030576949939131737, 0.4971677362918854 ], [ -0.14316189289093018, 0.2743665277957916, 10.549001693725586 ], [ -0.07108399271965027, 0.03143595904111862, 0.5199298858642578 ], [ -0.5344606041908264, -0.01801585964858532, 10.272934913635254 ], [ -0.03311251103878021, -0.06805656105279922, 0.5325965285301208 ], [ 0.25045105814933777, -0.24051086604595184, 10.67805290222168 ], [ -0.012499639764428139, 0.023414520546793938, 0.5904276967048645 ], [ 0.10458820313215256, 0.5191677808761597, 10.456779479980469 ], [ 0.07452347874641418, 0.011311019770801067, 0.5122862458229065 ], [ -0.268522709608078, 0.28224822878837585, 10.431065559387207 ], [ 0.08876731991767883, -0.01331248041242361, 0.5145999789237976 ], [ 0.225545734167099, -0.1568986028432846, 10.576447486877441 ], [ -0.0065357801504433155, 0.026234859600663185, 0.5083574056625366 ], [ 0.049175530672073364, -0.20326389372348785, 10.656636238098145 ], [ 0.3609122931957245, -0.4995119273662567, -10.390202522277832 ], [ -0.056385450065135956, -0.06061317026615143, -0.495804101228714 ], [ 0.013558750040829182, -0.5102939605712891, -10.701061248779297 ], [ 0.05137331038713455, 0.0034290000330656767, -0.5083910822868347 ], [ -0.06018320843577385, 0.19090789556503296, -10.687032699584961 ], [ 0.05713341012597084, -0.019448399543762207, -0.5004296898841858 ], [ -0.052594151347875595, 0.2664402425289154, -10.455042839050293 ], [ -0.05168579891324043, -0.040317751467227936, -0.47344133257865906 ] ]
[ [ 284.5063171386719, 0.06668300181627274, -0.23050299286842346 ], [ 0.06668499857187271, 226.7754669189453, 0.9980559945106506 ], [ -0.23050299286842346, 0.9980570077896118, 125.41879272460938 ] ]
true
null
null
null
null
null
10.756253
5.536498
null
CO_4402582885182712132069571
440258288518271213206957114494233042572358135701919463109103224803784322737461168454336739729541903910526981708264387726353948735238731993059937785068275
2952817325431717524324641118589987958253793303573202246056951904672718785985310525265206780136052734840374908163381531969581646604497565900386014247382032
[ [ 8.73091983795166, 0, 0 ], [ 0, 9.561304092407227, 0 ], [ 0, 0, 12.363030433654785 ] ]
[ [ 0.0013859999598935246, 0.007710999809205532, 12.248884201049805 ], [ 0.016945000737905502, 9.553263664245605, 8.827485084533691 ], [ 8.720989227294922, 4.795681953430176, 12.270565032958984 ], [ 8.729533195495605, 4.791189193725586, 8.834307670593262 ], [ 4.368951797485352, 9.556136131286621, 12.252856254577637 ], [ 4.379079818725586, 0.013489999808371067, 8.820528030395508 ], [ 4.370100021362305, 4.789163112640381, 12.259810447692871 ], [ 4.349492073059082, 4.771304130554199, 8.834237098693848 ], [ 8.718830108642578, 2.3866989612579346, 4.416696071624756 ], [ 8.72240161895752, 2.3629329204559326, 0.9909719824790955 ], [ 8.728469848632812, 7.164488792419434, 4.426273822784424 ], [ 0.014492999762296677, 7.182545185089111, 0.9861570000648499 ], [ 4.374145984649658, 2.379837989807129, 4.40946102142334 ], [ 4.370448112487793, 2.3853020668029785, 0.985027015209198 ], [ 4.378493785858154, 7.162816047668457, 4.41569709777832 ], [ 4.358054161071777, 7.192745208740234, 1.0038429498672485 ], [ 2.184993028640747, 9.55303955078125, 4.389102935791016 ], [ 2.1831929683685303, 9.545635223388672, 1.0024789571762085 ], [ 2.1647229194641113, 4.771039009094238, 4.422674179077148 ], [ 2.197092056274414, 4.76325798034668, 1.0005840063095093 ], [ 6.532247066497803, 9.554823875427246, 4.422512054443359 ], [ 6.542520999908447, 0.01004599966108799, 0.987559974193573 ], [ 6.549252986907959, 4.7671217918396, 4.4176411628723145 ], [ 6.5386152267456055, 4.792597770690918, 0.9769420027732849 ], [ 2.1618599891662598, 2.4022018909454346, 12.250287055969238 ], [ 2.188723087310791, 2.400974988937378, 8.809717178344727 ], [ 2.1899518966674805, 7.1710710525512695, 12.262998580932617 ], [ 2.1883699893951416, 7.176390171051025, 8.825182914733887 ], [ 6.552619934082031, 2.3955750465393066, 12.263853073120117 ], [ 6.543653964996338, 2.3950250148773193, 8.833189964294434 ], [ 6.55072021484375, 7.170650959014893, 12.265817642211914 ], [ 6.555290222167969, 7.1774067878723145, 8.824319839477539 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_2_mp-1180981_elastic_B222_dist03_5_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0856/MD_1231647772709173437930856.json
null
{"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1007096955293532573048877
1007096955293532573048877404974790192470555120264043167692373516767748764885424044282738198007875923445258679442329010539563543778884857523121037768686019
2025-04-16T18:16:20
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-81.326393
[ [ 0.13846981525421143, -0.07929322123527527, 0.4182114601135254 ], [ 0.0049704997800290585, 0.03872796148061752, -0.2279220074415207 ], [ 0.18820908665657043, -0.03697679936885834, -0.0015962600009515882 ], [ 0.07172203809022903, -0.06846228241920471, -0.30434155464172363 ], [ 0.1795787811279297, 0.15353988111019135, 0.3962380588054657 ], [ 0.4588160216808319, -0.1502903252840042, 0.26470786333084106 ], [ 0.039754100143909454, 0.10752685368061066, -0.30208635330200195 ], [ 0.007123719900846481, 0.11773379892110825, 0.06462854146957397 ], [ 0.11539679765701294, -0.04442618042230606, 0.10568399727344513 ], [ -0.2115623652935028, 0.32967409491539, -0.04199713096022606 ], [ 0.04339791089296341, 0.06237791106104851, -0.07313761860132217 ], [ 0.0756453201174736, 0.006307530216872692, -0.044880591332912445 ], [ -0.11778418719768524, 0.05475065857172012, -0.23964205384254456 ], [ -0.16219714283943176, -0.031274061650037766, -0.01886259950697422 ], [ -0.12662404775619507, -0.06739669293165207, -0.1517409086227417 ], [ -0.17079536616802216, -0.05700989067554474, 0.13787007331848145 ], [ -0.2523079514503479, 0.06298860907554626, -0.08914420753717422 ], [ 0.05634734034538269, -0.03063303977251053, -0.20680122077465057 ], [ 0.1393141895532608, 0.015298060141503811, 0.06773664057254791 ], [ -0.0000766099983593449, 0.04787667095661163, 0.10074617713689804 ], [ 0.11983849108219147, 0.11769084632396698, -0.12447825074195862 ], [ 0.24170109629631042, -0.08687645941972733, -0.3307129144668579 ], [ -0.06558697670698166, 0.12458238005638123, -0.025064200162887573 ], [ 0.10760719329118729, -0.08772791177034378, -0.10201010853052139 ], [ 0.13058319687843323, -0.21737343072891235, -0.08273092657327652 ], [ -0.22375378012657166, -0.06286066770553589, 0.3774179518222809 ], [ -0.06272804737091064, -0.11390543729066849, 0.2865714728832245 ], [ 0.020006539300084114, 0.018408430740237236, 0.46999335289001465 ], [ -0.21279552578926086, -0.05272626131772995, -0.11816229671239853 ], [ -0.2918644845485687, 0.05514252185821533, -0.07758472859859467 ], [ -0.06025303155183792, 0.0004407099913805723, -0.03269233927130699 ], [ -0.19236424565315247, -0.04585811123251915, -0.08951263874769211 ], [ 0.08005435764789581, -0.19432535767555237, -0.4472459554672241 ], [ 0.0994318425655365, -0.040718600153923035, 0.2251478135585785 ], [ -0.12515713274478912, -0.10808265954256058, -0.5161449313163757 ], [ -0.06510523706674576, 0.19000396132469177, -0.27258145809173584 ], [ -0.13643673062324524, -0.016802849248051643, -0.05247408151626587 ], [ -0.10121586918830872, 0.005173310171812773, -0.1433178186416626 ], [ -0.07602083683013916, -0.0013670700136572123, -0.009193959645926952 ], [ 0.12651081383228302, 0.04121642932295799, 0.23100639879703522 ], [ 0.08378814905881882, -0.038553040474653244, 0.17977064847946167 ], [ 0.05808791145682335, -0.04811568185687065, 0.10526572167873383 ], [ -0.10099218785762787, -0.03151654079556465, 0.1122366413474083 ], [ -0.11861635744571686, 0.032122038304805756, -0.007577930111438036 ], [ 0.07240792363882065, -0.03057060018181801, 0.1049124002456665 ], [ -0.05731049180030823, 0.04622650891542435, -0.21400879323482513 ], [ -0.3098485767841339, -0.2073487639427185, -0.14644673466682434 ], [ 0.27005472779273987, -0.029353320598602295, -0.0243157297372818 ], [ -0.17449599504470825, 0.010623590089380741, 0.1995915174484253 ], [ 0.12831927835941315, 0.21136237680912018, -0.10991490632295609 ], [ 0.09556733816862106, 0.12831033766269684, 0.10480757057666779 ], [ -0.10563399642705917, -0.18994289636611938, 0.015952909365296364 ], [ -0.2589757442474365, -0.06213625147938728, 0.04393789917230606 ], [ 0.05206272006034851, -0.013256940059363842, 0.09842857718467712 ], [ 0.03980936110019684, -0.07142774015665054, -0.04573731869459152 ], [ -0.06523636728525162, -0.0008096499950625002, -0.09642121195793152 ], [ -0.002641370054334402, 0.02776993066072464, -0.15942974388599396 ], [ 0.12546280026435852, -0.012889140285551548, -0.1270006150007248 ], [ 0.002275800099596381, -0.056979790329933167, 0.4241991937160492 ], [ 0.1740763932466507, 0.016558930277824402, 0.10131336748600006 ], [ 0.2539433240890503, 0.17818166315555573, 0.3185243308544159 ], [ -0.2628869116306305, -0.03965362161397934, -0.02259409986436367 ], [ 0.18311208486557007, 0.16706272959709167, 0.2071947157382965 ], [ 0.12722019851207733, 0.05842750892043114, -0.08286044001579285 ] ]
[ [ -20.872079849243164, 0.20825399458408356, -1.4426130056381226 ], [ 0.20825199782848358, -1.134850025177002, -0.404215008020401 ], [ -1.4426120519638062, -0.404215008020401, -17.027555465698242 ] ]
true
null
null
null
null
null
0.550608
0.249358
null
CO_8478650020567923255841245
8478650020567923255841245132598191888959601832736501633101749815993995460546301893734024277986476936574028671076511818618498944033220620377513528964126304
6854809269182247227993022747542167973570230244522089320309381260748913089937966131938597553582270309783585482104540559320954416451135077551130948488281624
[ [ 11.968663215637207, 0, 0 ], [ 0, 18.28170394897461, 0 ], [ 0, 0, 19.66495704650879 ] ]
[ [ 1.6073110103607178, 0.1697710007429123, 1.1460720300674438 ], [ 1.8694380521774292, 18.123472213745117, 11.062808990478516 ], [ 1.5185229778289795, 9.479660034179688, 1.1320350170135498 ], [ 1.5976680517196655, 9.322652816772461, 11.071889877319336 ], [ 6.319421768188477, 18.167129516601562, 1.2647889852523804 ], [ 6.537383079528809, 0.20242300629615784, 10.995882987976074 ], [ 6.168130874633789, 9.272455215454102, 1.44411301612854 ], [ 6.003046035766602, 8.982206344604492, 11.022293090820312 ], [ 2.8801109790802, 18.20747947692871, 8.362592697143555 ], [ 2.857537031173706, 17.780534744262695, 18.217430114746094 ], [ 3.022372007369995, 9.022554397583008, 8.628766059875488 ], [ 3.166063070297241, 9.307037353515625, 18.478857040405273 ], [ 7.677099227905273, 18.09869384765625, 8.508003234863281 ], [ 7.707373142242432, 18.182392120361328, 18.489301681518555 ], [ 7.659078121185303, 8.978253364562988, 8.777741432189941 ], [ 7.504561901092529, 9.589159965515137, 18.594961166381836 ], [ 0.7434599995613098, 18.126901626586914, 5.624080181121826 ], [ 0.7988399863243103, 17.88991928100586, 16.33287811279297 ], [ 0.43305501341819763, 8.966132164001465, 6.292107105255127 ], [ 1.1113020181655884, 8.781343460083008, 16.325397491455078 ], [ 4.948340892791748, 18.19692611694336, 6.082150936126709 ], [ 5.168529033660889, 0.17062699794769287, 15.906312942504883 ], [ 5.370862007141113, 8.907119750976562, 6.218719005584717 ], [ 5.280076026916504, 9.384754180908203, 15.931061744689941 ], [ 3.5615389347076416, 0.24266299605369568, 3.562408924102783 ], [ 3.9915928840637207, 0.19465099275112152, 13.283674240112305 ], [ 3.9370059967041016, 9.208683013916016, 3.736898899078369 ], [ 3.849147081375122, 9.23111629486084, 13.341534614562988 ], [ 8.493885040283203, 0.039087001234292984, 3.709027051925659 ], [ 8.298439025878906, 0.09276200085878372, 13.504979133605957 ], [ 8.496338844299316, 9.081621170043945, 3.706037998199463 ], [ 8.527695655822754, 9.246607780456543, 13.366718292236328 ], [ 3.873094081878662, 4.979397773742676, 1.4244730472564697 ], [ 3.852508068084717, 4.604034900665283, 10.893492698669434 ], [ 3.7894930839538574, 14.050263404846191, 1.4389539957046509 ], [ 3.971187114715576, 13.403310775756836, 11.169692039489746 ], [ 8.49290943145752, 4.491228103637695, 1.5060839653015137 ], [ 8.569523811340332, 4.727712154388428, 11.252617835998535 ], [ 8.847094535827637, 13.650199890136719, 1.3085570335388184 ], [ 8.32392692565918, 13.394373893737793, 11.035404205322266 ], [ 0.7449600100517273, 4.757890224456787, 8.279380798339844 ], [ 0.9167709946632385, 4.334711074829102, 18.01221466064453 ], [ 0.3616670072078705, 13.615726470947266, 8.909673690795898 ], [ 0.8385170102119446, 13.650325775146484, 18.27224349975586 ], [ 5.6346330642700195, 4.601043224334717, 8.67425537109375 ], [ 5.355580806732178, 4.692467212677002, 18.64130401611328 ], [ 5.390235900878906, 13.737811088562012, 8.686001777648926 ], [ 5.093159198760986, 14.1934232711792, 18.5086612701416 ], [ 2.8875820636749268, 4.716923236846924, 6.4670891761779785 ], [ 2.953407049179077, 4.266980171203613, 15.971309661865234 ], [ 3.0589230060577393, 13.556394577026367, 6.135217189788818 ], [ 3.1187379360198975, 13.966633796691895, 16.027240753173828 ], [ 7.723719120025635, 4.400101184844971, 6.049665927886963 ], [ 7.381960868835449, 4.64332389831543, 15.854878425598145 ], [ 7.427105903625488, 13.8375825881958, 6.053937911987305 ], [ 7.687839984893799, 13.579826354980469, 15.892647743225098 ], [ 1.8904030323028564, 4.945497989654541, 3.727344036102295 ], [ 1.5706969499588013, 4.356351852416992, 13.453534126281738 ], [ 1.7204170227050781, 13.718972206115723, 3.642003059387207 ], [ 1.5920870304107666, 13.675830841064453, 13.628450393676758 ], [ 6.250487804412842, 4.362968921661377, 3.5843019485473633 ], [ 5.8269171714782715, 4.5909929275512695, 13.586759567260742 ], [ 6.127488136291504, 13.6678466796875, 3.576859951019287 ], [ 6.2349138259887695, 13.47929573059082, 13.49288272857666 ] ]
[ true, true, true ]
I64
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
64
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_0_mp-23153_elastic_B222_dist03_0_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2734/MD_3571143252367592943292734.json
null
{"materials-project-id": "mp-23153", "temperature": 420, "hash": "3571143252367592943292734308767478741631058341465699072692346118474668104552841293857544432576409953248442026102484375624596587164967844387116473887586712", "id": "MD_3571143252367592943292734"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1007156323609019604924958
10071563236090196049249588090387023328683759718320814573099467209722014314132633976612776438543354283096854487803700054573536139639478278530918893713510728
2025-04-16T16:07:11
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-17.697386
[ [ 0.11247433722019196, 0.3766893446445465, -0.43938931822776794 ], [ -0.11140435934066772, 0.4210469722747803, -0.4118266999721527 ], [ 0.028146570548415184, 0.08354807645082474, -0.37177979946136475 ], [ -0.053250089287757874, 0.1823950856924057, -0.03975372016429901 ], [ -0.015823090448975563, 0.8412906527519226, -0.4825560748577118 ], [ 0.08637262135744095, 0.08262725174427032, -0.34769535064697266 ], [ -0.09864570200443268, 0.14641061425209045, -0.1068299412727356 ], [ 0.018219759687781334, 0.15776710212230682, -0.17373205721378326 ], [ 0.14568817615509033, -0.20213547348976135, 0.13747717440128326 ], [ 0.13075251877307892, 0.00010481999925104901, 0.3494564890861511 ], [ 0.25879666209220886, -0.35398367047309875, 0.39327970147132874 ], [ -0.3926897644996643, -0.6232103109359741, 0.33633583784103394 ], [ -0.03180041164159775, -0.11091464757919312, 0.2690558433532715 ], [ 0.006318380124866962, -0.10118363797664642, 0.14516891539096832 ], [ -0.3578861951828003, -0.1494736224412918, 0.29100301861763 ], [ 0.27456897497177124, -0.7510014772415161, 0.45134732127189636 ] ]
[ [ 12.003625869750977, 0.49004900455474854, -0.10417699813842773 ], [ 0.49004900455474854, 8.717461585998535, 5.034527778625488 ], [ -0.10417699813842773, 5.034527778625488, 3.5631539821624756 ] ]
true
null
null
null
null
null
0.96999
0.467124
null
CO_4138436798172401735886166
4138436798172401735886166577169301726105567047660400762595371740676343427718293043544908575084749252955732982053959369536556084283097778771081574997658514
686085849003740009125269218913356723680121501092634237093009122379993202275401134614013978605468951402491601368568351295470460526074219585374879393660191
[ [ 8.289015769958496, 0, 0 ], [ 0, 8.289015769958496, -2.4867050647735596 ], [ 0, 0, 8.289015769958496 ] ]
[ [ 0.0029700000304728746, 0.08362799882888794, 8.22879695892334 ], [ 0.06924600154161453, 8.281245231628418, 1.6381030082702637 ], [ 8.212318420410156, 4.2463507652282715, 0.029184000566601753 ], [ 8.274177551269531, 4.208277225494385, 4.16863489151001 ], [ 4.166071891784668, 0.004891999997198582, 8.24670124053955 ], [ 4.202834129333496, 0.09074100106954575, 4.092572212219238 ], [ 4.1656880378723145, 4.189026832580566, -0.002822000067681074 ], [ 4.0609331130981445, 4.109385967254639, 4.166378974914551 ], [ 2.009906053543091, 2.0416250228881836, 2.0642080307006836 ], [ 2.020493984222412, 1.9072129726409912, 6.232814788818359 ], [ 2.0585711002349854, 6.151866912841797, 2.120574951171875 ], [ 2.130742073059082, 6.222043037414551, 6.221713066101074 ], [ 6.251053810119629, 2.0082271099090576, 2.032538890838623 ], [ 6.256043910980225, 2.0366199016571045, 6.216692924499512 ], [ 6.26432991027832, 6.150568008422852, 2.067852020263672 ], [ 6.166749000549316, 6.291402816772461, 6.301478862762451 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_4_mp-684663_elastic_B222_dist03_9_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1424/MD_4170555091941978862451424.json
null
{"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1009001019594045017454833
10090010195940450174548331912265058455007891127034450834075708514740124354758811323018864691922153468843420155324169014501721597385695646097986806704986644
2025-04-16T20:03:00
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-42.462719
[ [ 0.0011533399811014533, 0.41894108057022095, 0.05576087161898613 ], [ 0.0069940597750246525, 0.43900755047798157, 0.04519744962453842 ], [ 0.0009014899842441082, -0.5400975942611694, 0.1516231745481491 ], [ -0.006038969848304987, -0.5387916564941406, 0.15170937776565552 ], [ 0.00099735998082906, 0.43041062355041504, 0.05036158859729767 ], [ 0.004556890111416578, 0.42017051577568054, 0.05301358178257942 ], [ -0.00788090005517006, -0.5480835437774658, 0.1518906205892563 ], [ -0.00007419999747071415, -0.5250688195228577, 0.15057373046875 ], [ 0.0036072900984436274, 0.5321847796440125, -0.1518692970275879 ], [ 0.007727690041065216, 0.5531671047210693, -0.1538887917995453 ], [ -0.002649150090292096, -0.41839489340782166, -0.0551842600107193 ], [ -0.005051570013165474, -0.441288024187088, -0.04488174989819527 ], [ -0.006591409910470247, 0.5419020652770996, -0.15226571261882782 ], [ -0.003374699968844652, 0.5387703776359558, -0.15191560983657837 ], [ -0.0034997600596398115, -0.429500937461853, -0.051105279475450516 ], [ -0.0033379399683326483, -0.42657285928726196, -0.05336469039320946 ], [ -0.0015752699691802263, 0.42855730652809143, 0.05028316006064415 ], [ -0.0025291400961577892, 0.4345400333404541, 0.04476059973239899 ], [ 0.010844009928405285, -0.5345495343208313, 0.15141570568084717 ], [ -0.004271190147846937, -0.5375361442565918, 0.15023751556873322 ], [ -0.0020781499333679676, 0.43118196725845337, 0.0448441207408905 ], [ -0.005491040181368589, 0.4214322566986084, 0.05102650076150894 ], [ -0.0024764700792729855, -0.5320814251899719, 0.15245014429092407 ], [ 0.011425280012190342, -0.535483181476593, 0.153896763920784 ], [ 0.008139779791235924, 0.536433756351471, -0.1505271941423416 ], [ -0.011111419647932053, 0.5297356843948364, -0.14961428940296173 ], [ 0.004265619907528162, -0.4327632784843445, -0.0437295101583004 ], [ 0.0040395199321210384, -0.4273521900177002, -0.05120040103793144 ], [ -0.009962479583919048, 0.5348424911499023, -0.15288159251213074 ], [ 0.004298579879105091, 0.536177396774292, -0.153035968542099 ], [ 0.005113760009407997, -0.4220704436302185, -0.05013946071267128 ], [ 0.00392693979665637, -0.43788203597068787, -0.04347040131688118 ] ]
[ [ 5.213125228881836, -0.006016000173985958, 0.0042940001003444195 ], [ -0.006014000158756971, 25.080039978027344, -8.070119857788086 ], [ 0.0042940001003444195, -8.07011890411377, 3.0447559356689453 ] ]
true
null
null
null
null
null
0.574226
0.494951
null
CO_1104268851415247968659445
11042688514152479686594451478390764141284172728669978029213720589207638683175564784300724906473228387057334661611120236612123020180814481728836805387643682
7389119843547023280904434791578641822802826599897975684847081629083327820440008510339791766370669060697305849672761523300902836249022632947617414867840095
[ [ 8.73091983795166, 0, 0 ], [ 0, 9.561304092407227, 2.8683910369873047 ], [ 0, 0, 17.66147232055664 ] ]
[ [ 0.00027200000477023423, 0.001728000002913177, 17.660295486450195 ], [ 0.0024689999409019947, 9.560157775878906, 11.699190139770508 ], [ 8.728766441345215, 4.783328056335449, 17.662887573242188 ], [ 8.73073959350586, 4.782075881958008, 8.831814765930176 ], [ 4.3664021492004395, 9.560310363769531, 20.529268264770508 ], [ 4.367473125457764, 0.00215300009585917, 8.829768180847168 ], [ 4.366429805755615, 4.781500816345215, 17.66175079345703 ], [ 4.363094806671143, 4.779015064239502, 8.831819534301758 ], [ 8.729148864746094, 2.3900089263916016, 4.415005207061768 ], [ 8.72950267791748, 2.3857009410858154, 13.246367454528809 ], [ 8.730594635009766, 7.16986608505249, 4.416459083557129 ], [ 0.0023089998867362738, 7.1722211837768555, 13.245871543884277 ], [ 4.366806983947754, 2.3889150619506836, 4.413931846618652 ], [ 4.366934776306152, 2.3897929191589355, 13.245973587036133 ], [ 4.3674139976501465, 7.169713020324707, 4.414874076843262 ], [ 4.36399507522583, 7.174468040466309, 13.248290061950684 ], [ 2.1830739974975586, 9.560195922851562, 7.2793378829956055 ], [ 2.1826350688934326, 9.558416366577148, 16.116762161254883 ], [ 2.180006980895996, 4.77906608581543, 4.415970802307129 ], [ 2.185276985168457, 4.777490139007568, 13.248181343078613 ], [ 6.545759201049805, 9.560493469238281, 7.2843170166015625 ], [ 6.54702091217041, 0.001867000013589859, 13.24605941772461 ], [ 6.54835319519043, 4.778470039367676, 4.4152421951293945 ], [ 6.546748161315918, 4.782585144042969, 13.244434356689453 ], [ 2.17911696434021, 2.392927885055542, 17.66006851196289 ], [ 2.183666944503784, 2.392112970352173, 8.828100204467773 ], [ 2.1838231086730957, 7.171605110168457, 17.662338256835938 ], [ 2.183509111404419, 7.17164421081543, 8.830406188964844 ], [ 6.548901081085205, 2.3909010887145996, 17.662391662597656 ], [ 6.547465801239014, 2.3911960124969482, 8.831547737121582 ], [ 6.548644065856934, 7.170406818389893, 17.662410736083984 ], [ 6.549284934997559, 7.171834945678711, 8.830260276794434 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_2_mp-1180981_elastic_B222_dist03_8_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5142/MD_6531078691025594104585142.json
null
{"materials-project-id": "mp-1180981", "hash": "653107869102559410458514281423538895872150029232392130801686970693274945128086488043021726666140739981502625209884839478367144782696676957923299924429741", "id": "MD_6531078691025594104585142"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1009114265983047025278868
10091142659830470252788682522033629535313386840324509187114375808947868864780459651745333481347720998032332688020648832878716440990097927179991029261289797
2025-04-16T16:08:10
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-19.775688
[ [ 0.06893184036016464, 0.05861556902527809, -0.053512729704380035 ], [ -0.19723522663116455, 0.976213276386261, -0.13284681737422943 ], [ 0.7172874808311462, -0.11325781792402267, -0.9225078225135803 ], [ -0.24383552372455597, -0.7658166885375977, -0.5429572463035583 ], [ 0.016682950779795647, -0.005255459807813168, -0.24470269680023193 ], [ -0.08319579064846039, 0.8882730603218079, -0.26094239950180054 ], [ -0.7371791005134583, -0.11331365257501602, -0.7277966737747192 ], [ 0.19358506798744202, -0.6882773041725159, -0.4083299934864044 ], [ 0.3125265836715698, -0.35718026757240295, 0.3652615547180176 ], [ 0.1904381513595581, -0.8269637823104858, 0.007378770038485527 ], [ 0.05326211825013161, 0.20082931220531464, 0.7698465585708618 ], [ -0.3097556531429291, 0.6729210019111633, 0.42981043457984924 ], [ -0.33600372076034546, -0.09199727326631546, 0.052725210785865784 ], [ 0.007676589768379927, -0.9185205101966858, 0.05499747022986412 ], [ -0.09211058169603348, 0.4176458716392517, 0.7678700685501099 ], [ 0.4396229684352875, 0.665854811668396, 0.8454960584640503 ] ]
[ [ 3.786860942840576, -0.4790160059928894, 0.7380470037460327 ], [ -0.4790160059928894, 13.821693420410156, 2.1299169063568115 ], [ 0.7380470037460327, 2.1299169063568115, 10.196717262268066 ] ]
true
null
null
null
null
null
1.174031
0.794346
null
CO_4301339538186715765852390
4301339538186715765852390751203673258663207953674275011990672593391408202715908342056322403229114490407024226461310943014046423617592721762365170912984285
1859730133301000522214013298927780572762633391971241468837294960274729764695414242836583442762408885308799493879872712396543257944322207338812217101042392
[ [ 5.966651916503906, 0, 0 ], [ 0, 9.772468566894531, 0 ], [ 0, 0, 16.592723846435547 ] ]
[ [ 5.136380195617676, 6.21565580368042, 0.7602540254592896 ], [ 4.219272136688232, 0.10040199756622314, 9.107810974121094 ], [ 5.336929798126221, 1.9348520040512085, 0.744189977645874 ], [ 5.552962779998779, 6.830239772796631, 8.199591636657715 ], [ 2.2113869190216064, 6.151537895202637, 1.3396910429000854 ], [ 1.215651035308838, 0.027915000915527344, 9.117304801940918 ], [ 2.507667064666748, 1.9547250270843506, 0.5802689790725708 ], [ 2.5332400798797607, 6.738883972167969, 8.077942848205566 ], [ 2.1554930210113525, 9.398829460144043, 3.2370450496673584 ], [ 5.053769111633301, 5.676102161407471, 11.523497581481934 ], [ 1.479024052619934, 3.397578001022339, 3.5135529041290283 ], [ 0.7396559715270996, 8.757866859436035, 12.338444709777832 ], [ 5.2074480056762695, 9.141716957092285, 3.411566972732544 ], [ 2.1433849334716797, 5.847886085510254, 11.558048248291016 ], [ 4.525147914886475, 3.06791090965271, 3.8240509033203125 ], [ 3.682465076446533, 8.951475143432617, 12.223055839538574 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter3_1_mp-639751_elastic_B222_dist03_2_420_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1009503718669067515361398
10095037186690675153613981223505784448367939597776055904308755276150980710971929290146904110708906114225850932158173636948065509220791550505291924696474130
2025-04-16T17:11:08
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-20.542263
[ [ 0.06174692139029503, -0.5055159330368042, 0.017459120601415634 ], [ -0.05788432061672211, 0.006349899806082249, -0.04868685081601143 ], [ 0.2686053216457367, 0.08400073647499084, -0.061179231852293015 ], [ -0.0897170901298523, 0.0037837999407202005, -0.002903589978814125 ], [ -0.0593770407140255, 0.08809211105108261, -0.012773060239851475 ], [ 0.013169229961931705, -0.875698983669281, 0.0178204495459795 ], [ -0.2690986096858978, 0.2930045425891876, 0.05091758817434311 ], [ 0.12789936363697052, 0.8358750343322754, 0.03946337848901749 ], [ 0.2615486681461334, -0.5741977691650391, -0.06215779110789299 ], [ 0.15878944098949432, 0.3259768486022949, -0.014574410393834114 ], [ 0.16374604403972626, 0.4857150912284851, -0.061780739575624466 ], [ -0.38206616044044495, 0.1960877776145935, 0.10329698026180267 ], [ -0.2256259173154831, -0.22987158596515656, 0.05696481838822365 ], [ -0.11732795089483261, -0.28787878155708313, 0.012924250215291977 ], [ -0.2036249339580536, 0.3534184694290161, 0.09071771800518036 ], [ 0.349121630191803, -0.19927552342414856, -0.12505576014518738 ] ]
[ [ -25.50773048400879, -0.17273500561714172, 0.1251019984483719 ], [ -0.17273500561714172, 4.7281317710876465, 0.11856599897146225 ], [ 0.1251019984483719, 0.11856599897146225, 0.6383029818534851 ] ]
true
null
null
null
null
null
0.875979
0.414116
null
CO_1236151904035594622201174
12361519040355946222011744841654166921438215567502844609300223426576619671360843308916740026209063760960994796608527165749079215264795830851548789154561315
9310134944870936747973402476581363553521696381550576014603418907154871118152022553661754394827663338194180527441627497217139871123705813493003205337683518
[ [ 6.469823837280273, 0, 0 ], [ 0, 8.410771369934082, 0 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 6.4384307861328125, 0.14910300076007843, 16.97548484802246 ], [ 0.13948200643062592, 8.251452445983887, 8.515129089355469 ], [ 6.311931133270264, 3.3725109100341797, 0.0766180008649826 ], [ 6.455337047576904, 3.390580892562866, 8.599848747253418 ], [ 3.315355062484741, 8.334246635437012, 17.00130271911621 ], [ 3.3389360904693604, 0.1564449965953827, 8.45548152923584 ], [ 3.2735960483551025, 3.2978529930114746, 0.012543999589979649 ], [ 3.0708560943603516, 3.1102190017700195, 8.59091854095459 ], [ 1.4976439476013184, 1.6035579442977905, 4.2347612380981445 ], [ 1.538221001625061, 1.2622549533843994, 12.79527473449707 ], [ 1.565878987312317, 4.754063129425049, 4.330078125 ], [ 1.7270389795303345, 4.956634044647217, 12.769706726074219 ], [ 4.924910068511963, 1.5020970106124878, 4.157057762145996 ], [ 4.919301986694336, 1.6500300168991089, 12.792113304138184 ], [ 4.963738918304443, 4.797952175140381, 4.2288360595703125 ], [ 4.747758865356445, 5.051485061645508, 12.938699722290039 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_3_mp-601148_elastic_B222_dist03_2_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2193/MD_1280003686627844399572193.json
null
{"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1009798441137878628930764
10097984411378786289307642435496239606530782487451912867901844813860343788140188943168920840416393845641605354549052718544275701192444824528806304476808990
2025-04-16T16:45:28
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-20.980495
[ [ 0.13377854228019714, -0.21449148654937744, 0.018417060375213623 ], [ -0.0024043701123446226, 0.013797200284898281, -0.048411618918180466 ], [ 0.07997740805149078, 0.23131036758422852, 0.024838289245963097 ], [ 0.003277079900726676, -0.13966083526611328, -0.0014141700230538845 ], [ -0.11216346174478531, -0.022023150697350502, -0.041242361068725586 ], [ -0.0024659400805830956, 0.12510722875595093, 0.056901220232248306 ], [ -0.10656650364398956, 0.002669750014320016, -0.004542639944702387 ], [ 0.1485031247138977, 0.1388864368200302, -0.08164100348949432 ], [ 0.27929916977882385, -0.2670060992240906, 0.0004888200201094151 ], [ -0.018967900425195694, -0.11630907654762268, 0.03343668952584267 ], [ -0.026970939710736275, 0.23323652148246765, -0.029851950705051422 ], [ -0.15815414488315582, -0.07482680678367615, 0.061408739537000656 ], [ -0.2464204728603363, 0.0760396271944046, 0.029456069692969322 ], [ 0.03280748054385185, 0.05269362032413483, -0.055729299783706665 ], [ -0.003899679984897375, -0.03922161087393761, 0.037294529378414154 ] ]
[ [ -3.6869699954986572, 0.048902999609708786, 0.022585999220609665 ], [ 0.048902999609708786, -3.6961100101470947, 0.011416000314056873 ], [ 0.022585999220609665, 0.011416000314056873, 0.3334349989891052 ] ]
true
null
null
null
null
null
0.386394
0.173506
null
CO_1794845481956008525775311
1794845481956008525775311038536098259696903346640048188590704675294332797808576772183048587522012972016969016484567058492982949538522299973360545094050261
507716440626777893465635017247259478762613108992449534615989365592793331745033516861641744826689638573101023997366603586581765647901036084141479104462210
[ [ 6.469823837280273, 0, 0 ], [ 0, 6.469823837280273, 0 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 0.042938001453876495, 0.08690200001001358, 8.571812629699707 ], [ 0.07121499627828598, 3.245029926300049, 0.08791100233793259 ], [ 0.06726899743080139, 3.26540207862854, 8.556229591369629 ], [ 3.296550989151001, 0.1034960001707077, 0.015924999490380287 ], [ 3.309746026992798, 0.07671699672937393, 8.626808166503906 ], [ 3.305464029312134, 3.266711950302124, 0.0021619999315589666 ], [ 3.3268508911132812, 3.306333065032959, 8.59615421295166 ], [ 1.6428370475769043, 1.647763967514038, 4.364496231079102 ], [ 1.6134730577468872, 1.7085380554199219, 12.86254596710205 ], [ 1.6546419858932495, 4.915524005889893, 4.2976579666137695 ], [ 1.6752489805221558, 4.879373073577881, 12.887017250061035 ], [ 4.9175028800964355, 1.6899319887161255, 4.26613712310791 ], [ 4.917046070098877, 1.6390180587768555, 12.81739330291748 ], [ 4.884914875030518, 4.910178184509277, 4.334646224975586 ], [ 4.910376071929932, 4.886885166168213, 12.819500923156738 ] ]
[ true, true, true ]
I15
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
15
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_3_mp-601148_vacanies_Vac_0_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4568/MD_2586628337417982394334568.json
null
{"materials-project-id": "mp-601148", "hash": "2586628337417982394334568822850438826118456502371822589421401478242977949049707815872833323304279177352693040309864444097903864387154520125846438988569827", "id": "MD_2586628337417982394334568"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4982538142275185067994518
4982538142275185067994518247934433014729473991328665440915681866243733393571925477297439763701662083356566497369049068137282905009374008741330100475573346
2025-04-16T16:03:49
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-43.719917
[ [ 0.23128801584243774, 0.04511164128780365, -0.051836151629686356 ], [ 0.27367040514945984, -0.02285357005894184, -0.09837760776281357 ], [ -0.1764717847108841, 0.023939339444041252, -0.036495648324489594 ], [ -0.18437719345092773, 0.12553974986076355, -0.010923350229859352 ], [ 0.21766595542430878, -0.03312072902917862, -0.10331674665212631 ], [ 0.2780310809612274, 0.028708860278129578, -0.03665047883987427 ], [ -0.1826532930135727, 0.22206425666809082, 0.032483551651239395 ], [ -0.1476554572582245, 0.12467596679925919, -0.053095098584890366 ], [ 0.132485494017601, -0.04828013852238655, -0.03690604865550995 ], [ 0.2241915762424469, -0.08263354003429413, -0.0033615799620747566 ], [ -0.1842176467180252, 0.002305970061570406, 0.06605899333953857 ], [ -0.30019626021385193, -0.12326905131340027, 0.05100433900952339 ], [ 0.13015687465667725, -0.07753758877515793, 0.020011570304632187 ], [ 0.16687141358852386, -0.14725780487060547, -0.022756600752472878 ], [ -0.25226783752441406, -0.0002515199885237962, 0.060222119092941284 ], [ -0.20554675161838531, -0.1415223479270935, 0.0816384106874466 ], [ -0.18811121582984924, -0.07533677667379379, -0.04109850153326988 ], [ -0.3243720531463623, 0.10495196282863617, -0.12387543171644211 ], [ 0.1511884331703186, 0.19314248859882355, 0.013869860209524632 ], [ 0.06066400185227394, 0.33070600032806396, 0.005266920197755098 ], [ -0.18720144033432007, 0.1459682732820511, -0.012910610064864159 ], [ -0.17279231548309326, 0.03124335967004299, -0.029248159378767014 ], [ 0.19469203054904938, 0.11016830056905746, 0.032785870134830475 ], [ 0.24436308443546295, 0.12654970586299896, 0.05672150105237961 ], [ -0.12215608358383179, -0.3142920732498169, -0.008394589647650719 ], [ -0.20562945306301117, -0.14298591017723083, 0.05117708817124367 ], [ 0.23991897702217102, 0.06365195661783218, 0.059525780379772186 ], [ 0.28684940934181213, 0.006871830206364393, 0.13240216672420502 ], [ -0.20192593336105347, -0.16289527714252472, -0.007179830223321915 ], [ -0.2840413451194763, -0.19549857079982758, -0.04895178973674774 ], [ 0.22819693386554718, -0.05022282898426056, 0.01108274981379509 ], [ 0.2592129409313202, -0.06754229217767715, 0.051110100001096725 ] ]
[ [ 10.436441421508789, -0.33172300457954407, -0.1572120040655136 ], [ -0.3317219913005829, 23.935291290283203, 3.242176055908203 ], [ -0.15721100568771362, 3.242176055908203, 1.003741979598999 ] ]
true
null
null
null
null
null
0.362736
0.25354
null
CO_2629813091867047996858776
262981309186704799685877691692423216915048080071858772212772665910968362094268391298379889471500580593390368981357882876633915048979301989295080811868918
1038205722713836452402795581765044734907853532029234737066583778496229513391206370492012463850735142235735130376848521097507020412735807074306274955328298
[ [ 8.73091983795166, 0, 0 ], [ 0, 9.561304092407227, -2.8683910369873047 ], [ 0, 0, 17.66147232055664 ] ]
[ [ 0.037744998931884766, 0.21816299855709076, 17.562665939331055 ], [ 0.15019699931144714, 0.16420499980449677, 8.787092208862305 ], [ 8.655956268310547, 4.760810852050781, -0.02084900066256523 ], [ 8.653620719909668, 4.677673816680908, 8.803094863891602 ], [ 4.429204940795898, 0.1715179979801178, -0.04148799926042557 ], [ 4.499020099639893, 0.19242900609970093, 8.725987434387207 ], [ 4.320565223693848, 4.620502948760986, -0.04254800081253052 ], [ 4.269596099853516, 4.666143894195557, 8.80003547668457 ], [ 8.70022964477539, 2.4752140045166016, 4.449065208435059 ], [ 8.730302810668945, 2.444132089614868, 13.328520774841309 ], [ 8.691920280456543, 6.986567974090576, 4.503927230834961 ], [ 0.04081200063228607, 6.9918999671936035, 13.2781982421875 ], [ 4.347075939178467, 2.492400884628296, 4.425919055938721 ], [ 4.401010036468506, 2.51098895072937, 13.298479080200195 ], [ 4.407474040985107, 6.959846019744873, 4.459265232086182 ], [ 4.299732208251953, 7.096345901489258, 13.354138374328613 ], [ 2.1800100803375244, 0.1512250006198883, 4.242157936096191 ], [ 2.132266044616699, 0.04566900059580803, 13.275450706481934 ], [ 2.177778959274292, 4.581112861633301, 4.378982067108154 ], [ 2.246051073074341, 4.542893886566162, 13.26899242401123 ], [ 6.432724952697754, 0.1602720022201538, 4.408349990844727 ], [ 6.4697699546813965, 0.20365700125694275, 13.196847915649414 ], [ 6.557806968688965, 4.654877185821533, 4.357183933258057 ], [ 6.58172607421875, 4.72432279586792, 13.135804176330566 ], [ 2.0796260833740234, 2.6157689094543457, 0.009109999984502792 ], [ 2.1421210765838623, 2.535649061203003, 8.804161071777344 ], [ 2.2432570457458496, 7.024099826812744, 0.04521099850535393 ], [ 2.2728679180145264, 7.047904968261719, 8.873834609985352 ], [ 6.505649089813232, 2.510322093963623, 0.09435299783945084 ], [ 6.5312819480896, 2.513540029525757, 8.917190551757812 ], [ 6.6385979652404785, 6.993680953979492, 0.06905800104141235 ], [ 6.599643230438232, 7.001808166503906, 8.850946426391602 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_2_mp-1180981_elastic_B222_dist03_9_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3187/MD_5911705779542798431413187.json
null
{"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4982875758976569970679964
4982875758976569970679964095615867247651746913339732797926745026433851864567282005262909922057829485836251982956401087973632721833449960525324468493179756
2025-04-16T20:35:09
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-22.303434
[ [ -0.0025661399122327566, 0.015335950069129467, 0.022260230034589767 ], [ -0.01759333908557892, 0.01845533959567547, -0.0011595500400289893 ], [ 0.2551299035549164, -0.008842850103974342, -0.003672660095617175 ], [ -0.14294438064098358, -0.01899467036128044, 0.0033965599723160267 ], [ -0.006597539875656366, 0.00930952001363039, 0.0060813999734818935 ], [ -0.023087989538908005, -0.02242261916399002, 0.0011524700094014406 ], [ -0.23792597651481628, -0.0177143607288599, 0.002636570017784834 ], [ 0.18262982368469238, 0.02119939960539341, -0.005218429956585169 ], [ 0.20801639556884766, -0.0003949000092688948, 0.011014480143785477 ], [ 0.30393245816230774, 0.03741329908370972, -0.014223200269043446 ], [ 0.1151806190609932, 0.005841219797730446, 0.005912410095334053 ], [ -0.3637337386608124, -0.046427588909864426, -0.00703836977481842 ], [ -0.19567273557186127, 0.0016523200320079923, -0.005693349987268448 ], [ -0.30350667238235474, 0.043399378657341, 0.0048037501983344555 ], [ -0.1273311823606491, -0.002467379905283451, -0.0053393300622701645 ], [ 0.35578030347824097, -0.03453908860683441, -0.015046300366520882 ] ]
[ [ 9.463872909545898, -0.06644300371408463, 0.06555099785327911 ], [ -0.06644300371408463, -4.954284191131592, 0.008710999973118305 ], [ 0.06555099785327911, 0.008712000213563442, 1.3732060194015503 ] ]
true
null
null
null
null
null
0.366752
0.181539
null
CO_3558497871744874154590967
3558497871744874154590967411636662144863331156455637608994442499355906901690053423512848078434129259585050614862686482776634654607325217368831791768223896
6818722561752456636668024968356697257524267016092590014429156453158092713049053130174348353342184836532046282582861728814020969458811939708378523473655943
[ [ 5.966651916503906, 0, 0 ], [ 0, 7.517283916473389, 0 ], [ 4.977817058563232, 0, 16.592723846435547 ] ]
[ [ 4.978128910064697, 0.030175000429153442, 16.567506790161133 ], [ 6.009162902832031, 7.492194175720215, 8.294783592224121 ], [ 5.921687126159668, 3.812577962875366, 0.02386300079524517 ], [ 5.957552909851074, 3.788456916809082, 8.313752174377441 ], [ 7.974362850189209, 7.49507999420166, 16.57859992980957 ], [ 3.016998052597046, 0.03816600143909454, 8.274975776672363 ], [ 2.9958438873291016, 3.7773969173431396, 0.002053000032901764 ], [ 2.933896064758301, 3.7297770977020264, 8.313799858093262 ], [ 1.453794002532959, 1.8694469928741455, 4.139657020568848 ], [ 7.42779016494751, 1.7867859601974487, 12.447877883911133 ], [ 1.4811040163040161, 5.618478775024414, 4.166989803314209 ], [ 7.495861053466797, 5.663516044616699, 12.437820434570312 ], [ 4.49498176574707, 1.8484209775924683, 4.118959903717041 ], [ 4.49681282043457, 1.8655070066452026, 12.44044303894043 ], [ 4.507009983062744, 5.615509986877441, 4.136465072631836 ], [ 4.443819999694824, 5.706782817840576, 12.484243392944336 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_10_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4986497324101742204402882
4986497324101742204402882586436990678201597480086049314352605192756212217423683428297425318595848257401711064675686490332592843815030392365273518105895388
2025-04-16T21:57:13
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-28.882191
[ [ 0.099232979118824, -0.13237226009368896, -0.4721725285053253 ], [ -0.08982142806053162, -0.05514984950423241, 0.4045603275299072 ], [ 0.4937216639518738, -0.023969870060682297, -0.04697221890091896 ], [ -0.37575763463974, 0.33563923835754395, -0.11715838313102722 ], [ -0.430141806602478, -0.07628224045038223, 0.43097537755966187 ], [ 0.3825884461402893, -0.256933331489563, 0.07777717709541321 ], [ -0.2033974975347519, -0.01768995076417923, 0.7846010327339172 ], [ 0.16595536470413208, 0.3454870879650116, -0.2762431800365448 ], [ -0.346475750207901, -0.14913862943649292, -0.5699615478515625 ], [ 0.5258846282958984, -0.1754036694765091, 0.8716089129447937 ], [ 0.18160951137542725, -0.3378051817417145, -0.27338430285453796 ], [ 0.5006457567214966, 0.006542160175740719, 0.7239709496498108 ], [ 0.14116941392421722, 0.4440735876560211, -1.2107255458831787 ], [ 0.0022920300252735615, -0.041133321821689606, 0.2923905551433563 ], [ 0.1866615265607834, 0.17270131409168243, 0.09033405035734177 ], [ -0.07876034826040268, -0.0692715123295784, -0.1917032152414322 ], [ 0.049017250537872314, 0.029478780925273895, -0.9373796582221985 ], [ 0.7184338569641113, 0.18859824538230896, 0.7150128483772278 ], [ -0.38372349739074707, -0.7020050287246704, -0.15901106595993042 ], [ -0.7842168211936951, 0.018099360167980194, -0.4783805310726166 ], [ 0.03831661865115166, 0.2423107624053955, -0.4474744498729706 ], [ -0.5100843906402588, 0.3932742774486542, 0.8113319277763367 ], [ 0.13654935359954834, -0.12760724127292633, -0.2561005651950836 ], [ 0.04210285842418671, -0.13241447508335114, 0.3961637020111084 ], [ 0.059441208839416504, -0.2040025293827057, 0.42698603868484497 ], [ -0.738212525844574, 0.03036436066031456, 0.28823065757751465 ], [ 0.20669415593147278, 0.356222540140152, 0.0005714999861083925 ], [ -0.3474189043045044, 0.27943336963653564, -0.3882102370262146 ], [ -0.11459969729185104, -0.20136256515979767, 0.38253527879714966 ], [ 0.25365644693374634, -0.2437678873538971, -0.482765257358551 ], [ -0.059684671461582184, 0.17177554965019226, -0.11018901318311691 ], [ 0.2784024775028229, -0.06714153289794922, -0.2789253294467926 ] ]
[ [ 48.45022201538086, -0.19891999661922455, -1.9486949443817139 ], [ -0.19891899824142456, 46.642940521240234, 2.5136849880218506 ], [ -1.9486949443817139, 2.513685941696167, 51.18552780151367 ] ]
true
null
null
null
null
null
1.2973
0.605085
null
CO_5030642148119118917103013
5030642148119118917103013002233911962507386672326170763721306612157239923923395830700843548852328133592724499704237747173274954423137162334908480218330270
13044420110613031647130694684091848226938729888194643771123415883149797312884480249158695055694955269173627020936595596505663641351220421470763751310732717
[ [ 8.73091983795166, 0, 0 ], [ 0, 9.561304092407227, 0 ], [ 0, 0, 12.363030433654785 ] ]
[ [ 8.388275146484375, 1.063696026802063, 10.610629081726074 ], [ 0.017192000523209572, 8.273929595947266, 8.357380867004395 ], [ 7.556282043457031, 4.668416976928711, 10.79955005645752 ], [ 0.7392609715461731, 5.205020904541016, 8.108902931213379 ], [ 4.136570930480957, 9.033123970031738, 11.727660179138184 ], [ 5.7933502197265625, 9.38780403137207, 8.657221794128418 ], [ 4.609846115112305, 5.718829154968262, 10.937536239624023 ], [ 3.5937750339508057, 3.872673988342285, 8.077666282653809 ], [ 1.0204440355300903, 2.6778929233551025, 5.902960777282715 ], [ 0.3196899890899658, 2.787199020385742, 1.031298041343689 ], [ 8.135635375976562, 6.758162021636963, 5.074595928192139 ], [ 0.04936699941754341, 5.850965976715088, 1.5744860172271729 ], [ 4.208531856536865, 1.3116129636764526, 6.328924179077148 ], [ 3.444521903991699, 2.224893093109131, 1.5604020357131958 ], [ 4.991665840148926, 7.915259838104248, 5.145665168762207 ], [ 5.997623920440674, 7.728858947753906, 2.281757116317749 ], [ 1.83194899559021, 8.957550048828125, 5.654534816741943 ], [ 0.38855400681495667, 9.093499183654785, 1.4169789552688599 ], [ 2.576404094696045, 5.8025078773498535, 5.597859859466553 ], [ 3.2428200244903564, 5.926581859588623, 2.5018389225006104 ], [ 7.452385902404785, 0.5573260188102722, 5.480384826660156 ], [ 6.402626991271973, 1.099931001663208, 1.1934219598770142 ], [ 5.4945268630981445, 3.9382519721984863, 4.952249050140381 ], [ 5.9779767990112305, 4.452400207519531, 1.4438660144805908 ], [ 1.9407680034637451, 3.710887908935547, 10.71752643585205 ], [ 2.589548110961914, 0.8577460050582886, 8.919367790222168 ], [ 1.5269160270690918, 7.064617156982422, 11.272076606750488 ], [ 3.3289430141448975, 7.317687034606934, 8.555487632751465 ], [ 5.099792003631592, 2.4969749450683594, 10.670185089111328 ], [ 6.9480438232421875, 2.98759388923645, 8.076363563537598 ], [ 7.057340145111084, 7.673087120056152, 11.44011116027832 ], [ 6.103166103363037, 6.127178192138672, 7.868782997131348 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter3_2_mp-1180981_elastic_B222_dist03_5_420_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0856/MD_1231647772709173437930856.json
null
{"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4993286897039846945755685
4993286897039846945755685376245558409476474947707865887925365614565913995566426859277712839809747406592321467011778115661472341820459254439460538774379928
2025-04-16T17:32:57
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-86.039772
[ [ 0.24818387627601624, 0.004656970035284758, 0.5274467468261719 ], [ -0.10776855051517487, 0.003278349991887808, -0.035297900438308716 ], [ 0.21941377222537994, -0.0026681399904191494, 0.5005131363868713 ], [ -0.08085407316684723, -0.004049759823828936, -0.06156858056783676 ], [ 0.21660129725933075, 0.005378180183470249, 0.5295666456222534 ], [ -0.07203500717878342, -0.0050964998081326485, -0.07192178815603256 ], [ 0.22549043595790863, -0.00125577999278903, 0.50446617603302 ], [ -0.004605949856340885, 0.003977950196713209, -0.13166813552379608 ], [ 0.12464240938425064, -0.0032561200205236673, 0.018733950331807137 ], [ -0.23453396558761597, 0.0014524100115522742, -0.5099266171455383 ], [ 0.06305216997861862, 0.0025206198915839195, 0.056751251220703125 ], [ -0.2387281358242035, -0.010055489838123322, -0.5099381804466248 ], [ 0.06293544918298721, 0.004750260151922703, 0.07536018639802933 ], [ -0.21206910908222198, 0.002423669910058379, -0.5100164413452148 ], [ 0.005447189789265394, -0.0017675600247457623, 0.12813721597194672 ], [ -0.21485279500484467, -0.004036009777337313, -0.517693042755127 ], [ 0.10059209913015366, 0.004890880081802607, 0.016121970489621162 ], [ 0.3458542823791504, 0.0070258998312056065, 0.41819608211517334 ], [ 0.07682984322309494, 0.0013284300221130252, -0.03330693021416664 ], [ 0.328168660402298, 0.026834789663553238, 0.39329397678375244 ], [ -0.0036794499028474092, 0.00943330954760313, -0.14011286199092865 ], [ 0.3655966818332672, -0.007025300059467554, 0.39455410838127136 ], [ 0.05732098966836929, 0.005514020100235939, -0.07247847318649292 ], [ 0.42221173644065857, 0.0005703999777324498, 0.49869903922080994 ], [ -0.34569433331489563, -0.01425296999514103, -0.44299566745758057 ], [ -0.010054919868707657, 0.0006053100223653018, 0.14479988813400269 ], [ -0.3905702233314514, -0.0033301198855042458, -0.45467349886894226 ], [ -0.06616788357496262, 0.00018523000471759588, 0.051111411303281784 ], [ -0.46783387660980225, -0.008683900348842144, -0.5631954073905945 ], [ -0.011225800029933453, -0.00722692022100091, 0.14924895763397217 ], [ -0.407792866230011, 0.003003349993377924, -0.5087720155715942 ], [ 0.006079480051994324, -0.015427320264279842, 0.15691246092319489 ], [ 0.21226733922958374, -0.007722279988229275, 0.5008673071861267 ], [ -0.03709135949611664, -0.0017659800359979272, -0.07341688126325607 ], [ 0.2371825873851776, -0.007377979811280966, 0.5077912211418152 ], [ -0.07307392358779907, 0.005540450103580952, -0.060735758394002914 ], [ 0.24270938336849213, 0.005037589929997921, 0.49464136362075806 ], [ -0.05293621867895126, -0.0005595399998128414, -0.09790895134210587 ], [ 0.24518072605133057, 0.0014394200406968594, 0.5201495289802551 ], [ -0.11440443247556686, 0.0031338699627667665, 0.04767376929521561 ], [ 0.06330344825983047, -0.0008029600139707327, 0.10614661872386932 ], [ -0.21854500472545624, 0.0036341201048344374, -0.5069406628608704 ], [ 0.13008028268814087, -0.001068720011971891, -0.03846967965364456 ], [ -0.2226485162973404, -0.0001875099987955764, -0.5217794179916382 ], [ 0.030132180079817772, -0.001500230049714446, 0.08322717994451523 ], [ -0.20553083717823029, -0.006194230169057846, -0.5254679918289185 ], [ 0.0624874010682106, -0.00588990980759263, 0.03316003084182739 ], [ -0.2314216047525406, -0.0016539300559088588, -0.5298532843589783 ], [ 0.026993490755558014, 0.005177120212465525, -0.10883157700300217 ], [ 0.39102837443351746, 0.009306220337748528, 0.5034446716308594 ], [ 0.035360511392354965, 0.00575273996219039, -0.11441367119550705 ], [ 0.4058297872543335, -0.002421869896352291, 0.5199645757675171 ], [ 0.09475413709878922, -0.002675499999895692, 0.0002471499901730567 ], [ 0.36351436376571655, -0.005551990121603012, 0.46690768003463745 ], [ -0.0004902399959973991, -0.009159790351986885, -0.1588827669620514 ], [ 0.4022919833660126, 0.0003832500078715384, 0.4949609637260437 ], [ -0.3803159296512604, -0.011759799905121326, -0.4472241997718811 ], [ -0.06425292044878006, -0.0009717899956740439, 0.03197145834565163 ], [ -0.3962114155292511, -0.004804189782589674, -0.4330068826675415 ], [ -0.06095581874251366, 0.0010605599964037538, 0.05413667857646942 ], [ -0.4370592534542084, 0.012751719914376736, -0.5150079727172852 ], [ -0.029340900480747223, 0.0026700100861489773, 0.08730997145175934 ], [ -0.3622046411037445, 0.015938149765133858, -0.3803258538246155 ], [ -0.056594181805849075, 0.0006085900240577757, 0.05992826819419861 ] ]
[ [ -13.388254165649414, -0.002403999911621213, 2.950467109680176 ], [ -0.002403999911621213, -0.7042649984359741, 0.009623999707400799 ], [ 2.9504690170288086, 0.009623999707400799, -21.700244903564453 ] ]
true
null
null
null
null
null
0.732211
0.346337
null
CO_8670546499967710162605724
8670546499967710162605724641570641369894180573623288793150705090679571832824295593632032588992357301298768263429199518467563601960785261441111582488880462
3348432732841879543448067965409722649222632926049766814492645583810880004802217295460276854537876195722983344244770631796449677238066148907132740281900685
[ [ 9.206664085388184, 0, 0 ], [ 0, 18.28170394897461, 0 ], [ 0, 0, 25.56444549560547 ] ]
[ [ 1.5731439590454102, 0.009428000077605247, 1.1992419958114624 ], [ 1.584439992904663, 18.27376937866211, 11.0355806350708 ], [ 1.5584379434585571, 9.157770156860352, 1.214656949043274 ], [ 1.568485975265503, 9.150203704833984, 11.041486740112305 ], [ 6.180458068847656, 18.27469253540039, 1.2027570009231567 ], [ 6.185070991516113, 0.011978000402450562, 11.029291152954102 ], [ 6.180642127990723, 9.146735191345215, 1.2077980041503906 ], [ 6.158744812011719, 9.131726264953613, 11.041385650634766 ], [ 3.022533893585205, 18.278562545776367, 8.626209259033203 ], [ 3.022691011428833, 18.252552032470703, 18.458890914916992 ], [ 3.031158924102783, 9.134692192077637, 8.634870529174805 ], [ 3.0451900959014893, 9.148897171020508, 18.455711364746094 ], [ 7.644589900970459, 18.271968841552734, 8.619829177856445 ], [ 7.643527984619141, 18.277267456054688, 18.45652198791504 ], [ 7.648148059844971, 9.133764266967773, 8.62542724609375 ], [ 7.625770092010498, 9.162479400634766, 18.470306396484375 ], [ 0.733439028263092, 18.274003982543945, 6.092225074768066 ], [ 0.732787013053894, 18.26325225830078, 15.968360900878906 ], [ 0.7148730158805847, 9.132033348083496, 6.122294902801514 ], [ 0.7487090229988098, 9.122557640075684, 15.966978073120117 ], [ 5.319815158843994, 18.27580451965332, 6.122016906738281 ], [ 5.32965612411499, 0.010247999802231789, 15.95435619354248 ], [ 5.335596084594727, 9.128437995910645, 6.117822170257568 ], [ 5.328105926513672, 9.15328311920166, 15.944538116455078 ], [ 3.8475539684295654, 0.014472000300884247, 3.7004261016845703 ], [ 3.877192974090576, 0.009573999792337418, 13.529034614562988 ], [ 3.8758950233459473, 9.145183563232422, 3.713923931121826 ], [ 3.8761379718780518, 9.145427703857422, 13.542606353759766 ], [ 8.476777076721191, 0.002237000036984682, 3.714245080947876 ], [ 8.470476150512695, 0.004025000147521496, 13.549866676330566 ], [ 8.475326538085938, 9.137961387634277, 3.7142701148986816 ], [ 8.481497764587402, 9.146553039550781, 13.541914939880371 ], [ 3.875900983810425, 4.591791152954102, 1.2111270427703857 ], [ 3.8645060062408447, 4.572412967681885, 11.02652359008789 ], [ 3.8679680824279785, 13.728960990905762, 1.2259769439697266 ], [ 3.8760690689086914, 13.694579124450684, 11.04121208190918 ], [ 8.480158805847168, 4.566943168640137, 1.2156230211257935 ], [ 8.48128890991211, 4.577976226806641, 11.04321002960205 ], [ 8.497252464294434, 13.708465576171875, 1.2070339918136597 ], [ 8.467344284057617, 13.695708274841309, 11.029777526855469 ], [ 0.728413999080658, 4.579628944396973, 8.618914604187012 ], [ 0.7344409823417664, 4.559585094451904, 18.444103240966797 ], [ 0.71356201171875, 13.707047462463379, 8.645824432373047 ], [ 0.7342770099639893, 13.707755088806152, 18.453022003173828 ], [ 5.355751037597656, 4.571957111358643, 8.63037395477295 ], [ 5.332418918609619, 4.576338768005371, 18.479591369628906 ], [ 5.34081506729126, 13.714861869812012, 8.639395713806152 ], [ 5.3219990730285645, 13.735158920288086, 18.45933723449707 ], [ 3.0280439853668213, 4.577499866485596, 6.131600856781006 ], [ 3.0297648906707764, 4.55371618270874, 15.943719863891602 ], [ 3.033159017562866, 13.702122688293457, 6.1151862144470215 ], [ 3.0368430614471436, 13.725136756896973, 15.948026657104492 ], [ 7.6365227699279785, 4.562841892242432, 6.106144905090332 ], [ 7.628529071807861, 4.574183940887451, 15.95384407043457 ], [ 7.631548881530762, 13.718445777893066, 6.123880863189697 ], [ 7.642333030700684, 13.70474910736084, 15.952143669128418 ], [ 1.5818170309066772, 4.58841609954834, 3.7048540115356445 ], [ 1.5701359510421753, 4.56033182144165, 13.54491901397705 ], [ 1.5720280408859253, 13.71231746673584, 3.6989340782165527 ], [ 1.571666955947876, 13.709649085998535, 13.550946235656738 ], [ 6.180174827575684, 4.558296203613281, 3.7175450325012207 ], [ 6.158729076385498, 4.571751117706299, 13.550101280212402 ], [ 6.165077209472656, 13.706628799438477, 3.6991679668426514 ], [ 6.177760124206543, 13.699434280395508, 13.551746368408203 ] ]
[ true, true, true ]
I64
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
64
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_0_mp-23153_elastic_B222_dist03_4_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1447/MD_4296587622033974276681447.json
null
{"materials-project-id": "mp-23153", "hash": "4296587622033974276681447691913973803644278828475557813089295518527632618355450076702930904731826064635258139944650056751491135668844860087896057758803412", "id": "MD_4296587622033974276681447"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4996781786384977553096827
4996781786384977553096827323498845766423792078371894420276952442133406134385373304548100529262625989822470139398647688124890729667836860657818879557227644
2025-04-17T18:06:06
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
10.726532
[ [ -0.0009645199752412736, 6.393403053283691, -0.039527930319309235 ], [ -0.007601379882544279, 6.407060146331787, 0.00007811999967088923 ], [ 0.008394530043005943, 0.5494815707206726, 0.00401026988402009 ], [ 0.004854309838265181, 0.5487670302391052, 0.003078009933233261 ], [ -0.003551489906385541, 6.402824401855469, -0.03462114930152893 ], [ -0.003923059906810522, 6.403420448303223, -0.0073134200647473335 ], [ -0.008423480205237865, 0.545732855796814, 0.0027389898896217346 ], [ 0.01512053981423378, 0.5519452095031738, 0.0026658601127564907 ], [ 0.005870529916137457, -0.5524840354919434, -0.002209709957242012 ], [ 0.011833909898996353, -0.5427769422531128, -0.0009652100270614028 ], [ 0.001983890077099204, -6.3998703956604, 0.05105645954608917 ], [ -0.0019132799934595823, -6.408387660980225, -0.011255979537963867 ], [ -0.008653399534523487, -0.5458464026451111, -0.004359249956905842 ], [ -0.00819873996078968, -0.5564109683036804, -0.00033216000883840024 ], [ -0.0028790899086743593, -6.403461933135986, 0.04014668986201286 ], [ 0.001913179992698133, -6.407177925109863, 0.00630802009254694 ], [ 0.0009757300140336156, 6.4036030769348145, -0.06435724347829819 ], [ -0.00422821007668972, 6.41270637512207, 0.011282689869403839 ], [ 0.011229479685425758, 0.5462545156478882, 0.0032054700423032045 ], [ -0.01167192030698061, 0.5522576570510864, 0.0022578600328415632 ], [ -0.004832549951970577, 6.399787425994873, -0.028144750744104385 ], [ 0.0071755400858819485, 6.401422023773193, -0.0037080200854688883 ], [ -0.00373758003115654, 0.5523508191108704, 0.004796320106834173 ], [ 0.0050363000482320786, 0.5483376979827881, -0.003743619890883565 ], [ 0.018253900110721588, -0.5467876195907593, -0.004478110000491142 ], [ -0.005848629865795374, -0.5528772473335266, -0.004355390090495348 ], [ -0.0028609600849449635, -6.401047706604004, 0.03674576058983803 ], [ -0.0021052600350230932, -6.403812885284424, 0.003936559893190861 ], [ -0.00540602020919323, -0.5493181347846985, -0.0013676099479198456 ], [ 0.0021491399966180325, -0.5479250550270081, 0.0001684199960436672 ], [ -0.0054091098718345165, -6.3946428298950195, 0.03648693859577179 ], [ -0.0025856299325823784, -6.406579494476318, 0.0018026699544861913 ] ]
[ [ 452.1549377441406, 0.0010270000202581286, -0.000004999999873689376 ], [ 0.0010260000126436353, 255.83656311035156, -0.1692650020122528 ], [ -0.000004999999873689376, -0.1692660003900528, 0.0961809977889061 ] ]
true
null
null
null
null
null
6.412718
3.476293
null
CO_6407997354912363781967784
6407997354912363781967784877719184914554527540863627906376962042875884481614080659635611471765672792224071342157839637056932080390981188561176180519247234
4675448643074781972588157083873868260304223988848059721400413310128878550253598751848466105394874997796809017156619256558604114579350422503263498665386940
[ [ 8.73091983795166, 0, 0 ], [ 0, 6.692913055419922, 0 ], [ 0, 0, 17.66147232055664 ] ]
[ [ 0.00013299999409355223, 0.7714319825172424, 17.658000946044922 ], [ 0.0006099999882280827, 0.7700340151786804, 8.830827713012695 ], [ 8.729839324951172, 4.413980007171631, 0.0008900000248104334 ], [ 0.00010299999848939478, 4.412483215332031, 8.831352233886719 ], [ 4.365735054016113, 0.7702509760856628, 17.658870697021484 ], [ 4.366265773773193, 0.7706810235977173, 8.829597473144531 ], [ 4.366025924682617, 4.41191291809082, 0.00013899999612476677 ], [ 4.3645100593566895, 4.412826061248779, 8.831463813781738 ], [ 8.730001449584961, 2.7577219009399414, 4.415136814117432 ], [ 8.730018615722656, 2.7581899166107178, 13.246305465698242 ], [ 0, 6.400629997253418, 4.41956090927124 ], [ 8.730402946472168, 6.399403095245361, 13.244973182678223 ], [ 4.365965843200684, 2.758254051208496, 4.4146528244018555 ], [ 4.366382122039795, 2.7586660385131836, 13.245816230773926 ], [ 4.365238189697266, 6.399747848510742, 4.417809963226318 ], [ 4.365970134735107, 6.4023590087890625, 13.247934341430664 ], [ 2.1828489303588867, 0.769927978515625, 4.408164978027344 ], [ 2.182159900665283, 0.7681530117988586, 13.248017311096191 ], [ 2.1815309524536133, 4.411577224731445, 4.416114807128906 ], [ 2.1838719844818115, 4.410689830780029, 13.247096061706543 ], [ 6.547972202301025, 0.7694159746170044, 4.41425085067749 ], [ 6.548631191253662, 0.771507978439331, 13.24575424194336 ], [ 6.548544883728027, 4.412168979644775, 4.415163040161133 ], [ 6.547494888305664, 4.413719177246094, 13.245075225830078 ], [ 2.18107008934021, 2.759634017944336, 17.66059684753418 ], [ 2.1830239295959473, 2.758721113204956, 8.829198837280273 ], [ 2.182853937149048, 6.401297092437744, 0.003092000028118491 ], [ 2.183413028717041, 6.401451110839844, 8.831077575683594 ], [ 6.548791885375977, 2.7581770420074463, 0.0005179999861866236 ], [ 6.548047065734863, 2.759066104888916, 8.831295013427734 ], [ 6.548631191253662, 6.400646209716797, 0.002879000036045909 ], [ 6.548633098602295, 6.400925159454346, 8.830456733703613 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_2_mp-1180981_elastic_B222_dist03_3_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3187/MD_5911705779542798431413187.json
null
{"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4998700015265469876354361
4998700015265469876354361100852733117836842082422689697225903400164450071652782729523479199689495529033318685580001562287677497554612246423558766018242141
2025-04-16T17:31:20
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-21.652506
[ [ 0.24718326330184937, 0.05575175955891609, 0.0008237700094468892 ], [ 0.249460831284523, 0.06187766045331955, -0.000023340000552707352 ], [ 0.24733014404773712, 0.058254778385162354, -0.0012331099715083838 ], [ 0.23704658448696136, 0.054402999579906464, -0.00042197000584565103 ], [ -0.225006565451622, -0.05091758817434311, 0.00008248999802162871 ], [ -0.2250722199678421, -0.05771071836352348, 0.0007007900276221335 ], [ -0.22395600378513336, -0.05881613865494728, 0.00025676999939605594 ], [ -0.21636256575584412, -0.0543307289481163, -0.00027756000054068863 ], [ 0.2240956574678421, 0.056408610194921494, -0.0002357299963477999 ], [ 0.21891005337238312, 0.06783749908208847, -0.00012274000619072467 ], [ 0.22727535665035248, 0.0559009313583374, -0.0009115600259974599 ], [ 0.2256394326686859, 0.04864484816789627, 0.0009491000091657043 ], [ -0.24739618599414825, -0.0592135488986969, 0.0011955800000578165 ], [ -0.24545739591121674, -0.06438180804252625, 0.0004999199882149696 ], [ -0.2493143230676651, -0.057187389582395554, 0.0007049500127322972 ], [ -0.2443094253540039, -0.05611833184957504, -0.001990450080484152 ] ]
[ [ -21.774503707885742, 1.0268889665603638, 0.00036899998667649925 ], [ 1.0268889665603638, 3.2573280334472656, 0.00011700000322889537 ], [ 0.00036899998667649925, 0.00011700000322889537, 1.945834994316101 ] ]
true
null
null
null
null
null
0.257021
0.241573
null
CO_8103274244873923845304436
8103274244873923845304436578926610101784140436329688364786314471487019548469412588308483344320691364634569030483646206042566290227087139184750088669746095
6291704200723318078281861987186352961861634361585007560445784441586753102672728413817568633156851687571287707496578595996414789388169727861714204733433109
[ [ 5.966651916503906, -1.7899960279464722, 0 ], [ 0, 7.517283916473389, 0 ], [ 0, 0, 16.592723846435547 ] ]
[ [ 0.00009200000204145908, 0.0015869999770075083, 16.591400146484375 ], [ 0.0022950000129640102, 7.515988826751709, 8.296279907226562 ], [ 5.964311122894287, 1.971479058265686, 0.001243000035174191 ], [ 5.9662909507751465, 1.9702240228652954, 8.29726791381836 ], [ 2.983947992324829, -0.0011769999982789159, 16.591983795166016 ], [ 2.9850220680236816, 0.001978999935090542, 8.295246124267578 ], [ 2.983975887298584, 3.759608030319214, 0.00010399999882793054 ], [ 2.980631113052368, 3.7571139335632324, 8.297272682189941 ], [ 1.4896999597549438, 1.8788230419158936, 4.14773416519165 ], [ 1.4900540113449097, 1.8745039701461792, 12.444723129272461 ], [ 1.4911500215530396, 5.636961936950684, 4.149159908294678 ], [ 1.4937909841537476, 5.639324188232422, 12.444195747375488 ], [ 4.476009845733643, 1.8776910305023193, 4.146657943725586 ], [ 4.476138114929199, 1.8785719871520996, 12.444330215454102 ], [ 4.476617813110352, 5.636775016784668, 4.147571086883545 ], [ 4.473189830780029, 5.641542911529541, 12.44662094116211 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_1_mp-639751_elastic_B222_dist03_7_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3741/MD_8767670081285134087753741.json
null
{"materials-project-id": "mp-639751", "hash": "8767670081285134087753741237841964438125494424235868411128817094049283073003607237219003585721574381051026985846477607913501398098877342117426175891416282", "id": "MD_8767670081285134087753741"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4983684649012388009452794
4983684649012388009452794022014998155992218591023351185380359635852269674589168927921257525278233683238260821311934902152381702044434611168983439194296811
2025-04-16T16:09:58
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-40.141716
[ [ 0.1646951586008072, -0.19832560420036316, 0.0005483399727381766 ], [ 0.1619860678911209, -0.20169949531555176, -0.0009923699544742703 ], [ 0.1638336032629013, -0.19548028707504272, -0.000391440000385046 ], [ 0.15916424989700317, -0.19325752556324005, -0.0003216099867131561 ], [ -0.3485870063304901, -0.17201049625873566, 0.0004643099964596331 ], [ -0.3372575342655182, -0.17892424762248993, -0.0009517199941910803 ], [ -0.34167662262916565, -0.18462884426116943, 0.0005570700159296393 ], [ -0.3237256705760956, -0.17529375851154327, -0.0023033299949020147 ], [ 0.16367879509925842, -0.204569473862648, -0.00042428000597283244 ], [ 0.16327780485153198, -0.21175746619701385, -0.00006648000271525234 ], [ 0.16268807649612427, -0.19748568534851074, -0.00020602000586222857 ], [ 0.14588357508182526, -0.2065240740776062, 0.00038901998777873814 ], [ -0.3468017578125, -0.1798011064529419, -0.0015638800105080009 ], [ -0.3313771188259125, -0.16786901652812958, 0.0013734099920839071 ], [ -0.3487181067466736, -0.18121087551116943, -0.0008347299881279469 ], [ -0.32797083258628845, -0.20153498649597168, -0.0006197200273163617 ], [ 0.33960115909576416, 0.18253667652606964, 0.002635820070281625 ], [ 0.3280583322048187, 0.18827411532402039, 0.00010535000183153898 ], [ 0.34285596013069153, 0.18257258832454681, -0.0010320099536329508 ], [ 0.31948912143707275, 0.18855704367160797, 0.00020241999300196767 ], [ -0.15584732592105865, 0.19830524921417236, -0.0004711899964604527 ], [ -0.1538475751876831, 0.21116556227207184, -0.0013973499881103635 ], [ -0.15744167566299438, 0.2001287341117859, 0.0023121798876672983 ], [ -0.14356772601604462, 0.19990593194961548, -0.0006440600263886154 ], [ 0.35161152482032776, 0.17260034382343292, 0.0002480999974068254 ], [ 0.3329264521598816, 0.17225907742977142, 0.0025812198873609304 ], [ 0.33762019872665405, 0.18577952682971954, -0.0017130100168287754 ], [ 0.3310546875, 0.17962560057640076, 0.00003795999873545952 ], [ -0.1646219938993454, 0.19496724009513855, 0.00020788999972864985 ], [ -0.15584149956703186, 0.1986674666404724, 0.0006611000280827284 ], [ -0.1627454161643982, 0.19680239260196686, 0.000031790001230547205 ], [ -0.16865305602550507, 0.19833539426326752, 0.0015024299500510097 ] ]
[ [ 70.39192962646484, -8.427351951599121, -0.0011549999471753836 ], [ -8.427351951599121, 41.07856369018555, -0.0014090000186115503 ], [ -0.0011549999471753836, -0.0014090000186115503, 0.3257110118865967 ] ]
true
null
null
null
null
null
0.392992
0.319266
null
CO_1325390246415348412572086
13253902464153484125720869165679150129988455084616352499597836966737694067658012281731422089241361031585689743146053022640576378539116199422864568271076767
12685020427470592473273180011599502376483927571555198679490642037013927267584911568481757301059809576056261136556485250407422826630677799479275359135388057
[ [ 8.73091983795166, -2.6192760467529297, 0 ], [ 0, 9.561304092407227, 0 ], [ 0, 0, 17.66147232055664 ] ]
[ [ 0.3189209997653961, -0.041124001145362854, 17.65877342224121 ], [ 0.32126298546791077, -0.04757300019264221, 8.830860137939453 ], [ 0.3157080113887787, 4.744011878967285, 0.0026650000363588333 ], [ 0.3164539933204651, 4.739163875579834, 8.832789421081543 ], [ 4.25774621963501, 0.008170999586582184, 17.66030502319336 ], [ 4.259871006011963, 0.010156000033020973, 8.828777313232422 ], [ 4.257278919219971, 4.790431022644043, 0.0004820000031031668 ], [ 4.254037857055664, 4.789683818817139, 8.83249568939209 ], [ 0.3136259913444519, 2.3438639640808105, 4.414605140686035 ], [ 0.31657499074935913, 2.331378936767578, 13.24669075012207 ], [ 0.3179120123386383, 7.125807762145996, 4.417771816253662 ], [ 0.3173089921474457, 7.125120162963867, 13.246020317077637 ], [ 4.257205963134766, 2.3976099491119385, 4.412567138671875 ], [ 4.259303092956543, 2.3978710174560547, 13.246084213256836 ], [ 4.259222984313965, 7.17592716217041, 4.4144110679626465 ], [ 4.255354881286621, 7.183701992034912, 13.25028133392334 ], [ 2.2912960052490234, -0.010180000215768814, 4.407162189483643 ], [ 2.2914841175079346, -0.010804000310599804, 13.250364303588867 ], [ 2.2886390686035156, 4.7690510749816895, 4.416350841522217 ], [ 2.2934720516204834, 4.7668280601501465, 13.249947547912598 ], [ 6.227960109710693, 0.04232199862599373, 4.416547775268555 ], [ 6.228937149047852, 0.05313799902796745, 13.245765686035156 ], [ 6.230414867401123, 4.821238994598389, 4.415005207061768 ], [ 6.231698989868164, 4.831709861755371, 13.242416381835938 ], [ 2.286902904510498, 2.386112928390503, 17.65889549255371 ], [ 2.2908849716186523, 2.3835110664367676, 8.826030731201172 ], [ 2.293179988861084, 7.163458824157715, 0.0015579999890178442 ], [ 2.294456958770752, 7.163721084594727, 8.8301420211792 ], [ 6.227542877197266, 2.434067964553833, 0.0017460000235587358 ], [ 6.230228900909424, 2.4372129440307617, 8.832352638244629 ], [ 6.233044147491455, 7.212752819061279, 0.0023129999171942472 ], [ 6.233107089996338, 7.217304229736328, 8.829903602600098 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_2_mp-1180981_elastic_B222_dist03_7_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3187/MD_5911705779542798431413187.json
null
{"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4999923841520795348095470
4999923841520795348095470707572735246328134294784446204763057672501053115504178916441199225171119760944664093033938620167750245674853959403346646652848582
2025-04-16T21:38:17
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-21.856932
[ [ 0.027600500732660294, 0.09329549968242645, 0.0037800800055265427 ], [ -0.02993622049689293, 0.13806475698947906, 0.0009921500459313393 ], [ 0.1747572124004364, -0.19821780920028687, -0.0021854399237781763 ], [ -0.11361303180456161, -0.14396792650222778, 0.0013573799515143037 ], [ -0.0324888713657856, 0.185424342751503, 0.00055032002273947 ], [ 0.011788049712777138, 0.1371581256389618, -0.00010646999726304784 ], [ -0.16964776813983917, -0.10909786820411682, -0.005536099895834923 ], [ 0.13292132318019867, -0.15733355283737183, -0.0032940900418907404 ], [ 0.17408093810081482, 0.13972730934619904, 0.007742059882730246 ], [ 0.1639356017112732, 0.19764049351215363, -0.0023130900226533413 ], [ 0.12455976009368896, -0.15241584181785583, 0.004064570181071758 ], [ -0.22021569311618805, -0.07769923657178879, -0.00774085009470582 ], [ -0.16907836496829987, 0.16391755640506744, -0.0037872400134801865 ], [ -0.16280564665794373, 0.10049904882907867, 0.0047671799547970295 ], [ -0.1302114874124527, -0.12401574105024338, -0.003123830072581768 ], [ 0.21836122870445251, -0.19267307221889496, 0.004678680095821619 ] ]
[ [ 4.115958213806152, 0.0618319995701313, 0.01546700019389391 ], [ 0.0618319995701313, -4.632232189178467, -0.03823100030422211 ], [ 0.015465999953448772, -0.03822999820113182, 0.7030839920043945 ] ]
true
null
null
null
null
null
0.29125
0.201792
null
CO_4958349009869140633235797
4958349009869140633235797030537977112487140268449430105413621031037713745911645502723621819787296459308715499314931244248893166175923254561957798064499984
7636333081777679134446425870246438394061403656844909409293070261617856002962053959655500667725526647473472896727467402650966268246827488019662129615246923
[ [ 5.966651916503906, 0, 0 ], [ 0, 9.772468566894531, 0 ], [ 0, 0, 16.592723846435547 ] ]
[ [ 0.0004780000017490238, 0.024434000253677368, 16.575227737426758 ], [ 0.02915799990296364, 9.759124755859375, 8.29528522491455 ], [ 5.936262130737305, 3.7911019325256348, 0.01644900068640709 ], [ 5.959843158721924, 3.774951934814453, 8.308378219604492 ], [ 2.9921650886535645, 9.761570930480957, 16.58291244506836 ], [ 3.006793975830078, 0.03047199919819832, 8.281584739685059 ], [ 2.991274118423462, 3.7676279544830322, 0.0013310000067576766 ], [ 2.9497179985046387, 3.7341649532318115, 8.308403015136719 ], [ 1.4663280248641968, 1.8768060207366943, 4.142319202423096 ], [ 1.4710190296173096, 1.8202099800109863, 12.446906089782715 ], [ 1.485090970993042, 5.620320796966553, 4.161189079284668 ], [ 1.5168659687042236, 5.652268886566162, 12.439906120300293 ], [ 4.487971782684326, 1.8624839782714844, 4.127975940704346 ], [ 4.489642143249512, 1.873561978340149, 12.44176959991455 ], [ 4.496385097503662, 5.618538856506348, 4.140075206756592 ], [ 4.454220771789551, 5.681004047393799, 12.47208023071289 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_1_mp-639751_elastic_B222_dist03_2_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6767/MD_6949183642639005157256767.json
null
{"materials-project-id": "mp-639751", "temperature": 105, "hash": "6949183642639005157256767329308332964160605370861819996176187384208981355638967817217821492438917960130227014552963596785783367282904641174301315014523202", "id": "MD_6949183642639005157256767"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4437916338250350221714848
4437916338250350221714848477230517499853790076394585322424339133501364898020707357284865099956919244497282019493509641124995965683420950388820458374412476
2025-04-16T21:28:46
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
2.526513
[ [ 2.731618881225586, 3.567042350769043, -0.18869225680828094 ], [ 2.9527485370635986, 3.521752119064331, -0.05450911074876785 ], [ 0.7521832585334778, -3.4958155155181885, -0.10396818071603775 ], [ 0.38073277473449707, -2.6669654846191406, 0.052834659814834595 ], [ -2.560102701187134, -3.6055285930633545, -0.06640072166919708 ], [ -2.7257378101348877, -3.5799334049224854, -0.2830275595188141 ], [ -1.0188888311386108, 3.118381977081299, -0.2552067041397095 ], [ -0.604504406452179, 3.3239035606384277, 0.26526570320129395 ], [ -4.024920463562012, -0.03159217908978462, 0.029264699667692184 ], [ -3.859602212905884, 0.21420083940029144, 0.11103322356939316 ], [ 3.747750759124756, 0.20189763605594635, 0.12130042910575867 ], [ 3.567233085632324, -0.008718670345842838, -0.18501722812652588 ], [ 2.4839367866516113, 2.969959259033203, -0.09738332033157349 ], [ 2.4718945026397705, 2.995976686477661, 0.22706139087677002 ], [ -2.2577407360076904, -3.0954573154449463, 0.4870699942111969 ], [ -2.036501884460449, -3.4291703701019287, -0.05931609869003296 ] ]
[ [ 80.48684692382812, -6.440455913543701, -0.6815099716186523 ], [ -6.440455913543701, 88.45146942138672, 0.4076089859008789 ], [ -0.6815099716186523, 0.4076099991798401, 107.29069519042969 ] ]
true
null
null
null
null
null
4.596132
3.863071
null
CO_8179720258318273955077086
8179720258318273955077086775650569302648339601728375833494335308723519911460036324384424744625917979456382513908967350204539798239119122858081265441841278
3250010773860072288047131599417402601850322480048911268090965696906054758244200021572253762412174046670591299062350655201512217835741130132936354441647084
[ [ 8.289015769958496, 0, 0 ], [ 0, 8.289015769958496, 0 ], [ 0, 0, 5.802310943603516 ] ]
[ [ 7.650771141052246, 0.2405959963798523, 0.9334099888801575 ], [ 7.667095184326172, 0.2507070004940033, 3.8199989795684814 ], [ 0.18496200442314148, 4.401443004608154, 0.8952419757843018 ], [ 0.2547470033168793, 4.248072147369385, 3.801395893096924 ], [ 4.7490949630737305, 8.067564964294434, 0.9661570191383362 ], [ 4.772884845733643, 8.066987991333008, 3.8717000484466553 ], [ 4.035688877105713, 3.97615909576416, 0.9676219820976257 ], [ 3.8664770126342773, 3.9008469581604004, 3.8480350971221924 ], [ 2.9169139862060547, 1.4544670581817627, 2.4065639972686768 ], [ 2.858975887298584, 1.4371190071105957, 5.320774078369141 ], [ 1.2530269622802734, 6.797245979309082, 2.3648009300231934 ], [ 1.2787909507751465, 6.823538780212402, 5.262756824493408 ], [ 5.9439377784729, 2.1213390827178955, 2.4015920162200928 ], [ 5.905669212341309, 2.1109728813171387, 5.287650108337402 ], [ 6.486277103424072, 6.185091018676758, 2.3398540019989014 ], [ 6.486818790435791, 6.22997522354126, 5.246540069580078 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter3_4_mp-684663_elastic_B222_dist03_5_105_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5116/MD_4078305070143412340585116.json
null
{"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1011238737755100457242735
10112387377551004572427356160980038924784840246880510080438561420136351648024476340225132498836189405250404044872287408703699147577509684601583803581826318
2025-04-16T18:42:23
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
34.387905
[ [ -0.004743860103189945, -0.004244570154696703, 21.031740188598633 ], [ 0.002868379931896925, -0.0038321600295603275, -18.623811721801758 ], [ 0.002814579987898469, 0.002243859926238656, 21.026561737060547 ], [ 0.0026007199194282293, -0.0035208899062126875, -18.620832443237305 ], [ -0.0018139600288122892, 0.004283530171960592, 21.028791427612305 ], [ 0.0011695499997586012, 0.003083680057898164, -18.62090492248535 ], [ 0.001955759944394231, -0.003442389890551567, 21.029964447021484 ], [ -0.0038071100134402514, -0.0034300400875508785, -18.62434959411621 ], [ -0.00043633999302983284, 0.00637029018253088, 18.623180389404297 ], [ 0.00349610997363925, 0.007389809936285019, -21.02933120727539 ], [ -0.002622540108859539, -0.0030812399927526712, 18.618366241455078 ], [ -0.000832649995572865, 0.0005445799906738102, -21.02550506591797 ], [ 0.00017877999925985932, -0.00022479999461211264, 18.625438690185547 ], [ -0.0027776099741458893, 0.0021399499382823706, -21.031635284423828 ], [ 0.0037722999695688486, -0.007399459835141897, 18.62823486328125 ], [ -0.0018223699880763888, 0.003121450077742338, -21.035436630249023 ] ]
[ [ 91.05773162841797, 0.0000019999999949504854, -0.005235000047832727 ], [ 0.0000019999999949504854, 91.05770874023438, -0.00737100001424551 ], [ -0.005235000047832727, -0.00737100001424551, 366.4241027832031 ] ]
true
null
null
null
null
null
21.035437
19.826506
null
CO_2387519814554945679471737
2387519814554945679471737261613492117374173288273242612004051897058542858449013474417145465452216538007407454163463726527271681863418675108786650999289335
10043049295089555053804057822311834134318581002583170369916293951324585797534632573824639511542309159845779544039712935504592927332248925580522242252061865
[ [ 8.289015769958496, 0, 0 ], [ 0, 8.289015769958496, 0 ], [ 0, 0, 5.802310943603516 ] ]
[ [ 8.288975715637207, 0.00024300000222865492, 0.23235300183296204 ], [ 0.000375000003259629, 8.288771629333496, 3.9219300746917725 ], [ 8.288640975952148, 4.144960880279541, 0.2326519936323166 ], [ 8.28897762298584, 4.144721984863281, 3.9221720695495605 ], [ 4.144598007202148, 8.28882884979248, 0.23234499990940094 ], [ 4.144794940948486, 0.0003499999875202775, 3.9218690395355225 ], [ 4.144658088684082, 4.144660949707031, 0.23254899680614471 ], [ 4.1440558433532715, 4.1442389488220215, 3.922100067138672 ], [ 2.0719358921051025, 2.0722410678863525, 2.294718027114868 ], [ 2.0720160007476807, 2.071510076522827, 0.18195800483226776 ], [ 2.0721280574798584, 6.216569900512695, 2.2948150634765625 ], [ 2.0725879669189453, 6.2169928550720215, 0.18199700117111206 ], [ 6.216929912567139, 2.071995973587036, 2.294595956802368 ], [ 6.216937065124512, 2.0721609592437744, 0.1818549931049347 ], [ 6.2170729637146, 6.216506004333496, 2.2948179244995117 ], [ 6.216458797454834, 6.217373847961426, 0.18212400376796722 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_4_mp-684663_elastic_B222_dist03_5_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5116/MD_4078305070143412340585116.json
null
{"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1009933761831726277958030
10099337618317262779580300503941185550529159538906088706586260390602254662287982693823261358043567595400989155168940441605620794678661715349538823978097390
2025-04-16T16:06:34
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-14.954795
[ [ 0.11383385956287384, -0.027421550825238228, -0.07926288992166519 ], [ 0.15719972550868988, 0.5553677082061768, -0.06123537942767143 ], [ 0.011253399774432182, 0.38294339179992676, 0.16770176589488983 ], [ 0.059471338987350464, 0.15789231657981873, 0.2826736271381378 ], [ -0.048724908381700516, 0.22042396664619446, -0.2350950837135315 ], [ 0.17782410979270935, -0.2904793620109558, 0.20148904621601105 ], [ -0.13294090330600739, -0.2885686159133911, -0.2708587646484375 ], [ -0.2372291535139084, -0.00977816991508007, 0.14983266592025757 ], [ 0.025803860276937485, -0.5748274326324463, 0.17307209968566895 ], [ -0.003452050033956766, -0.3281696140766144, 0.10131315141916275 ], [ -0.24860124289989471, 0.014911999925971031, -0.12408021837472916 ], [ -0.04373934864997864, 0.36818909645080566, 0.26310300827026367 ], [ 0.008115969598293304, 0.25578662753105164, -0.18882553279399872 ], [ 0.19941891729831696, -0.007171330042183399, 0.1297493427991867 ], [ 0.1533408761024475, -0.10726985335350037, -0.36260223388671875 ], [ -0.1917046457529068, -0.32170525193214417, -0.14698901772499084 ] ]
[ [ 26.120534896850586, -0.615103006362915, 0.03630499914288521 ], [ -0.615103006362915, 21.801950454711914, 0.33653101325035095 ], [ 0.03630499914288521, 0.33653101325035095, 28.51992416381836 ] ]
true
null
null
null
null
null
0.600871
0.370799
null
CO_1864278700483530987989561
1864278700483530987989561786151755689523777159995098631133861788506099605822344194945287677962940282194709903405884273354407169409225875236774071416625560
13265150838203047447472030048558129085365831320778335404526311492265311611931459515873002994530729447120397040006159995600327072199013446555307213303880379
[ [ 5.966651916503906, 0, 0 ], [ 0, 7.517283916473389, 0 ], [ 0, 0, 11.614907264709473 ] ]
[ [ 1.226444959640503, 7.118943214416504, 10.13491153717041 ], [ 5.620580196380615, 6.203938961029053, 7.427512168884277 ], [ 5.687413215637207, 2.569722890853882, 10.84819507598877 ], [ 1.0456860065460205, 3.1387290954589844, 7.898740768432617 ], [ 4.201466083526611, 6.994103908538818, 10.367048263549805 ], [ 2.6374330520629883, 0.3000899851322174, 7.115629196166992 ], [ 2.62227201461792, 4.032631874084473, 11.10926342010498 ], [ 4.031737804412842, 3.350498914718628, 8.04164981842041 ], [ 2.5772058963775635, 3.1715199947357178, 5.011704921722412 ], [ 1.0214430093765259, 2.44913911819458, 2.274430990219116 ], [ 1.1726020574569702, 6.132990837097168, 4.468196868896484 ], [ 5.614190101623535, 5.386900901794434, 1.3538219928741455 ], [ 5.522787094116211, 1.5949419736862183, 5.281739234924316 ], [ 4.017519950866699, 2.285712957382202, 2.108743906021118 ], [ 4.153655052185059, 6.066988945007324, 4.5126471519470215 ], [ 2.5474259853363037, 6.858702182769775, 1.602113962173462 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter3_1_mp-639751_elastic_B222_dist03_5_105_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6767/MD_6949183642639005157256767.json
null
{"materials-project-id": "mp-639751", "temperature": 105, "hash": "6949183642639005157256767329308332964160605370861819996176187384208981355638967817217821492438917960130227014552963596785783367282904641174301315014523202", "id": "MD_6949183642639005157256767"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1010310503107329791636244
10103105031073297916362444697254023724208974373259474924778861421506876055310407947558036179954004585041616427449252205407518676410403398541235114250113983
2025-04-16T16:33:06
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-82.429749
[ [ 0.18892982602119446, 0.10384166240692139, 0.09532398730516434 ], [ 0.17507903277873993, 0.13046115636825562, 0.05147562921047211 ], [ 0.29789867997169495, 0.07289823889732361, -0.03692932054400444 ], [ 0.20691779255867004, 0.08773600310087204, 0.00884103961288929 ], [ -0.7001261115074158, 0.2258056104183197, 0.12707896530628204 ], [ -0.6868335008621216, 0.2127312272787094, 0.14202773571014404 ], [ -0.7180947661399841, 0.22778180241584778, 0.15880051255226135 ], [ -0.6281075477600098, 0.22787657380104065, 0.06346491724252701 ], [ 0.6961192488670349, -0.21629494428634644, -0.15217265486717224 ], [ 0.7284949421882629, -0.20774255692958832, -0.20978718996047974 ], [ 0.6878560781478882, -0.22103430330753326, -0.1515694111585617 ], [ 0.655953049659729, -0.22224417328834534, -0.09389836341142654 ], [ -0.2524394989013672, -0.08111142367124557, -0.05264106020331383 ], [ -0.2181720733642578, -0.11354935169219971, -0.011510900221765041 ], [ -0.2725808024406433, -0.11133924126625061, 0.07836242020130157 ], [ -0.1272657811641693, -0.14217373728752136, -0.056463200598955154 ], [ 0.20933960378170013, 0.058375779539346695, 0.055476780980825424 ], [ 0.13723799586296082, 0.10249269753694534, 0.08309782296419144 ], [ 0.17948199808597565, 0.09224674850702286, 0.08777423948049545 ], [ 0.1401256024837494, 0.1065845936536789, 0.07998260855674744 ], [ 0.14747384190559387, 0.07672783732414246, 0.48231396079063416 ], [ 0.16079087555408478, 0.05296244099736214, 0.48686957359313965 ], [ 0.19803476333618164, 0.06458275765180588, 0.5622376799583435 ], [ 0.22277063131332397, 0.06490352749824524, 0.6068176627159119 ], [ -0.11738018691539764, -0.08300729840993881, -0.48887842893600464 ], [ -0.14301781356334686, -0.07070731371641159, -0.47794708609580994 ], [ -0.20770403742790222, -0.06207649037241936, -0.5533455014228821 ], [ -0.20266175270080566, -0.06754326075315475, -0.5823513865470886 ], [ -0.194138303399086, -0.09110095351934433, -0.06814058870077133 ], [ -0.16768412292003632, -0.07963281124830246, -0.0659947320818901 ], [ -0.19789545238018036, -0.0655449703335762, -0.08157434314489365 ], [ -0.19578388333320618, -0.079462431371212, -0.08401542901992798 ], [ -0.2086281031370163, -0.06975305825471878, 0.5636323094367981 ], [ -0.14687742292881012, -0.07255853712558746, 0.5111960172653198 ], [ -0.1313464492559433, -0.0867326408624649, 0.4602653682231903 ], [ -0.18683907389640808, -0.061914168298244476, 0.5401615500450134 ], [ -0.1920228749513626, -0.05350707843899727, 0.06299939006567001 ], [ -0.17688055336475372, -0.08246420323848724, 0.07282637804746628 ], [ -0.24369513988494873, -0.046647198498249054, 0.08563704043626785 ], [ -0.19088369607925415, -0.06617973744869232, 0.07573671638965607 ], [ 0.18168209493160248, 0.07129233330488205, -0.08033423125743866 ], [ 0.14711050689220428, 0.09966970980167389, -0.10181217640638351 ], [ 0.24272841215133667, 0.05185436084866524, -0.06475228816270828 ], [ 0.17107686400413513, 0.08051232993602753, -0.0587204210460186 ], [ 0.14238904416561127, 0.07403086870908737, -0.493671715259552 ], [ 0.21722665429115295, 0.05601704865694046, -0.6038127541542053 ], [ 0.1678939163684845, 0.06566862016916275, -0.5573018193244934 ], [ 0.1650635302066803, 0.06264445930719376, -0.5063636898994446 ], [ 0.7153433561325073, -0.2290262132883072, 0.09940057247877121 ], [ 0.67698734998703, -0.21950313448905945, 0.203424334526062 ], [ 0.6455286741256714, -0.21827584505081177, 0.12726646661758423 ], [ 0.7107962369918823, -0.22084848582744598, 0.16284716129302979 ], [ -0.16578850150108337, -0.09716282039880753, 0.15503576397895813 ], [ -0.1767415851354599, -0.13699418306350708, -0.017452439293265343 ], [ -0.21640510857105255, -0.13373404741287231, -0.055027298629283905 ], [ -0.16931474208831787, -0.1405377835035324, 0.02179552987217903 ], [ 0.2113567441701889, 0.09517311304807663, 0.006207730155438185 ], [ 0.1789037436246872, 0.12017940729856491, -0.06781680136919022 ], [ 0.21042904257774353, 0.1342339962720871, 0.03377680107951164 ], [ 0.17217476665973663, 0.11666203290224075, -0.05267908051609993 ], [ -0.7540357112884521, 0.2342175543308258, -0.2170087695121765 ], [ -0.6571722626686096, 0.221827894449234, -0.1189088523387909 ], [ -0.6557870507240295, 0.2396528124809265, -0.058512259274721146 ], [ -0.6862552762031555, 0.21677255630493164, -0.1305665820837021 ] ]
[ [ 32.433082580566406, -11.199225425720215, 0.02850399911403656 ], [ -11.199224472045898, 4.427690029144287, 0.029224000871181488 ], [ 0.028505999594926834, 0.029222000390291214, 23.56273651123047 ] ]
true
null
null
null
null
null
0.818853
0.439776
null
CO_4034449326959155465271518
4034449326959155465271518871811776588434351234034908423269788982402518238192668255719921056235611239812285516682086396207296669141160657084160183934070051
6950449897659589183763811328671061505214402904062175712389854264881109724880352098876838373336185814228519764309318292167239193700938936080462622785537414
[ [ 9.206664085388184, 2.7619988918304443, 0 ], [ 0, 18.28170394897461, 0 ], [ 0, 0, 19.66495704650879 ] ]
[ [ 1.5743180513381958, 18.295307159423828, 1.193910002708435 ], [ 1.591850996017456, 18.272409439086914, 11.036163330078125 ], [ 1.5552630424499512, 9.164312362670898, 1.213927984237671 ], [ 1.57076096534729, 9.154326438903809, 11.043907165527344 ], [ 6.173306941986084, 18.274837493896484, 1.1994489431381226 ], [ 6.181912899017334, 18.29996681213379, 11.029010772705078 ], [ 6.173473834991455, 9.151082038879395, 1.2062809467315674 ], [ 6.147088050842285, 9.131196975708008, 11.044903755187988 ], [ 3.0259039402008057, 18.2751522064209, 8.623515129089355 ], [ 3.028846025466919, 18.2407283782959, 18.4608097076416 ], [ 3.0374441146850586, 9.13027572631836, 8.634895324707031 ], [ 3.058401107788086, 9.1491060256958, 18.45699691772461 ], [ 7.644292831420898, 18.267736434936523, 8.616047859191895 ], [ 7.645413875579834, 18.274660110473633, 18.459110260009766 ], [ 7.649068832397461, 9.130308151245117, 8.623769760131836 ], [ 7.622203826904297, 9.168231010437012, 18.477243423461914 ], [ 0.7357379794120789, 18.272205352783203, 6.084364891052246 ], [ 0.7319869995117188, 18.258115768432617, 15.970440864562988 ], [ 0.7111080288887024, 9.129990577697754, 6.124396800994873 ], [ 0.7531269788742065, 9.117436408996582, 15.968658447265625 ], [ 5.316804885864258, 18.274629592895508, 6.12934684753418 ], [ 5.326945781707764, 18.295976638793945, 15.957053184509277 ], [ 5.3377299308776855, 9.12512493133545, 6.123904228210449 ], [ 5.324967861175537, 9.158035278320312, 15.944206237792969 ], [ 3.8408119678497314, 18.300119400024414, 3.694545030593872 ], [ 3.87711501121521, 18.293636322021484, 13.51719856262207 ], [ 3.878143072128296, 9.145880699157715, 3.7122230529785156 ], [ 3.8756539821624756, 9.146180152893066, 13.53504467010498 ], [ 8.478612899780273, 18.283870697021484, 3.7182729244232178 ], [ 8.467212677001953, 18.286270141601562, 13.549897193908691 ], [ 8.476540565490723, 9.136284828186035, 3.718139886856079 ], [ 8.481675148010254, 9.14765739440918, 13.539289474487305 ], [ 3.8731091022491455, 4.597993850708008, 1.215325951576233 ], [ 3.8605868816375732, 4.5723137855529785, 11.02984619140625 ], [ 3.862802028656006, 13.733916282653809, 1.2346309423446655 ], [ 3.875849962234497, 13.688440322875977, 11.049362182617188 ], [ 8.477805137634277, 4.56510591506958, 1.2158700227737427 ], [ 8.48182201385498, 4.579634189605713, 11.046789169311523 ], [ 8.500279426574707, 13.706862449645996, 1.2045120000839233 ], [ 8.463455200195312, 13.68991756439209, 11.028674125671387 ], [ 0.7288569808006287, 4.583371162414551, 8.614370346069336 ], [ 0.7391549944877625, 4.556916236877441, 18.44206428527832 ], [ 0.709231972694397, 13.70637321472168, 8.650386810302734 ], [ 0.7390379905700684, 13.707395553588867, 18.45404815673828 ], [ 5.364078044891357, 4.573208808898926, 8.624466896057129 ], [ 5.335761070251465, 4.5789642333984375, 18.483671188354492 ], [ 5.344311237335205, 13.71676254272461, 8.636319160461426 ], [ 5.321847915649414, 13.743619918823242, 18.457191467285156 ], [ 3.0337109565734863, 4.577340126037598, 6.137425899505615 ], [ 3.0329480171203613, 4.545869827270508, 15.938488006591797 ], [ 3.0402369499206543, 13.696737289428711, 6.115789890289307 ], [ 3.0423901081085205, 13.727219581604004, 15.944019317626953 ], [ 7.634023189544678, 4.559279918670654, 6.102841854095459 ], [ 7.620715141296387, 4.57417106628418, 15.950468063354492 ], [ 7.627502918243408, 13.719562530517578, 6.126025199890137 ], [ 7.638919830322266, 13.701376914978027, 15.948283195495605 ], [ 1.5909819602966309, 4.5953779220581055, 3.706110954284668 ], [ 1.57260000705719, 4.558248996734619, 13.543926239013672 ], [ 1.5780580043792725, 13.713895797729492, 3.69832706451416 ], [ 1.5745970010757446, 13.71029281616211, 13.551905632019043 ], [ 6.177920818328857, 4.55679178237915, 3.721565008163452 ], [ 6.146810054779053, 4.574592113494873, 13.549701690673828 ], [ 6.158067226409912, 13.707557678222656, 3.69742488861084 ], [ 6.171979904174805, 13.697996139526367, 13.551905632019043 ] ]
[ true, true, true ]
I64
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
64
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_0_mp-23153_elastic_B222_dist03_6_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1447/MD_4296587622033974276681447.json
null
{"materials-project-id": "mp-23153", "hash": "4296587622033974276681447691913973803644278828475557813089295518527632618355450076702930904731826064635258139944650056751491135668844860087896057758803412", "id": "MD_4296587622033974276681447"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1011843044346778261269044
101184304434677826126904415399434431666145928697554087937582676041835711457060500265494126949619910816039801109743019016710701265709103757514742438154311
2025-04-16T18:52:09
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-21.804502
[ [ -0.09982293099164963, 0.2712549567222595, -0.015157770365476608 ], [ 0.13538439571857452, -0.09365271031856537, -0.028775310143828392 ], [ 0.1955922394990921, -0.039541129022836685, -0.062073711305856705 ], [ 0.3357146680355072, -0.21688823401927948, -0.14446498453617096 ], [ 0.10494408756494522, -0.10581081360578537, -0.055856380611658096 ], [ -0.013670169748365879, 0.1105351373553276, 0.026188379153609276 ], [ -0.2002524733543396, -0.1071094423532486, 0.015833640471100807 ], [ -0.3156094551086426, 0.05350138992071152, -0.21723243594169617 ], [ -0.006416609976440668, 0.14923545718193054, 0.07417883723974228 ], [ 0.040952280163764954, 0.18617133796215057, 0.0747985914349556 ], [ 0.2956838309764862, -0.2937897741794586, 0.10550867766141891 ], [ -0.20540982484817505, 0.014518390409648418, 0.025599520653486252 ], [ -0.16920123994350433, 0.3080857992172241, -0.031186480075120926 ], [ -0.099253349006176, 0.07521636039018631, 0.3099275827407837 ], [ -0.1486540138721466, -0.16875769197940826, -0.014889780431985855 ], [ 0.14983321726322174, -0.14286842942237854, -0.0623382106423378 ] ]
[ [ -5.685809135437012, -0.20458899438381195, -0.3983969986438751 ], [ -0.20458899438381195, 4.811083793640137, 0.5995320081710815 ], [ -0.39839598536491394, 0.5995309948921204, 3.976248025894165 ] ]
true
null
null
null
null
null
0.429969
0.257257
null
CO_8910677790191473795412575
8910677790191473795412575738864345162421079126818756373241236649450875426109897136374916365020106158040034949018318895365941571895036754805594467821034648
7930243730530118326808316170490057978342257654481757912313886707223880892962188825891155402372386624255261579361333798841811064072605806597955561963931557
[ [ 5.966651916503906, 0, 0 ], [ 0, 7.848275184631348, 0 ], [ 0, 3.0803909301757812, 15.89294719696045 ] ]
[ [ 5.268989086151123, 5.902563095092773, 0.7610160112380981 ], [ 5.391358852386475, 9.414501190185547, 8.685733795166016 ], [ 5.214984893798828, 2.2431089878082275, 0.4784640073776245 ], [ 4.559362888336182, 5.655405044555664, 8.879692077636719 ], [ 2.228950023651123, 6.3202338218688965, 1.205549955368042 ], [ 2.5274739265441895, 2.1761460304260254, 8.791421890258789 ], [ 2.3063559532165527, 2.4210710525512695, 0.9177370071411133 ], [ 1.6901439428329468, 5.938042163848877, 9.129512786865234 ], [ 2.547646999359131, 4.089649200439453, 4.973951816558838 ], [ 2.2441470623016357, 7.031276226043701, 12.403158187866211 ], [ 1.9837859869003296, 8.412835121154785, 4.853547096252441 ], [ 2.481416940689087, 2.981800079345703, 12.945775032043457 ], [ 5.54210090637207, 3.947089910507202, 4.707825183868408 ], [ 5.226179122924805, 7.060330867767334, 12.300918579101562 ], [ 5.0423102378845215, 8.271245002746582, 4.404205799102783 ], [ 5.4113240242004395, 3.363409996032715, 12.879644393920898 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_9_420_10", "I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_9_420_16", "I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_9_420_22", "I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_9_420_25" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1012131703939157139329813
10121317039391571393298133019511828942196272199171863214781763605186019089523424722440742642991533385970384993226130060524684200677387298025366483239764008
2025-04-16T16:33:14
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-20.438776
[ [ -0.4247561991214752, 0.012379629537463188, 0.1612805873155594 ], [ -0.05296691134572029, 0.2975766062736511, 0.034475311636924744 ], [ -0.14022138714790344, 0.05388123169541359, 0.17794041335582733 ], [ 0.029630299657583237, -0.2997194826602936, 0.017161529511213303 ], [ 0.18753814697265625, 0.03953348845243454, 0.04879226163029671 ], [ -0.04273182153701782, 0.03151905909180641, 0.17974136769771576 ], [ 0.25173690915107727, -0.08201298117637634, 0.12122020125389099 ], [ -0.19261324405670166, -0.02648169919848442, 0.6077554821968079 ], [ -0.3324587941169739, 0.018069790676236153, -0.03384692966938019 ], [ 0.10986282676458359, 0.11047275364398956, -0.2352403849363327 ], [ -0.6485435366630554, -0.04013720154762268, -0.23137861490249634 ], [ -0.09607298672199249, -0.1414310485124588, -0.21668043732643127 ], [ 0.6323437094688416, 0.027535870671272278, -0.5073867440223694 ], [ 0.07507193088531494, -0.2064589560031891, -0.1927974969148636 ], [ 0.5798975825309753, -0.014558129943907261, -0.0379420705139637 ], [ 0.06386767327785492, 0.21977628767490387, 0.10748185217380524 ] ]
[ [ 5.872325897216797, -0.08970999717712402, -0.5106179714202881 ], [ -0.08970999717712402, -26.28020668029785, 0.11059100180864334 ], [ -0.5106179714202881, 0.11059100180864334, 4.618044853210449 ] ]
true
null
null
null
null
null
0.811208
0.383
null
CO_1746232323495765654546289
1746232323495765654546289933345202067779979998999760463736958395469182306700668739961712193470385696284249330724111145830203632882767312600761919410745281
1389622812496724495009499954691844632664909045659823824631287032403048915298813806590955968322850120685823200468966818753018039766225267791497166736924102
[ [ 8.410771369934082, 0, 0 ], [ 0, 6.469823837280273, 0 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 0.2343199998140335, 6.156353950500488, 16.422855377197266 ], [ 7.784488201141357, 5.062139987945557, 8.585315704345703 ], [ 0.14803899824619293, 2.9005930423736572, 16.41345977783203 ], [ 7.845670223236084, 1.356194019317627, 8.577535629272461 ], [ 3.579418897628784, 6.261472225189209, 0.12075400352478027 ], [ 3.4724369049072266, 5.059891223907471, 8.12886905670166 ], [ 3.5634710788726807, 3.0601439476013184, 0.06696899980306625 ], [ 3.4740641117095947, 1.8440090417861938, 8.01579761505127 ], [ 1.339108943939209, 2.0750880241394043, 4.103353023529053 ], [ 1.3524600267410278, 2.9571189880371094, 13.11396598815918 ], [ 1.4213190078735352, 5.331723213195801, 4.212861061096191 ], [ 1.4289649724960327, 6.270916938781738, 13.12421703338623 ], [ 4.599329948425293, 1.9646450281143188, 4.912773132324219 ], [ 5.4156670570373535, 2.68837308883667, 12.808439254760742 ], [ 4.606812953948975, 5.2289347648620605, 4.790089130401611 ], [ 5.3749189376831055, 0.010817999951541424, 13.076574325561523 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter3_3_mp-601148_elastic_B222_dist03_0_105_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2193/MD_1280003686627844399572193.json
null
{"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1012115643989570515279610
10121156439895705152796104372982055151094930332115629538861339967929082751545555628419747057297428298955514850403934901032485179752552397356306631688878793
2025-04-16T18:54:58
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-17.458134
[ [ 0.7595522403717041, -0.3196752369403839, 0.000010130000191566069 ], [ 0.7595738768577576, -0.3196875751018524, -0.000009829999726207461 ], [ 0.7595038414001465, -0.3197077512741089, 0.000013019999641983304 ], [ 0.7595227360725403, -0.3197048604488373, -0.00001308999981119996 ], [ 0.307594358921051, -0.1289389729499817, 0.000006020000000717118 ], [ 0.30759677290916443, -0.1289350539445877, -0.000006159999884403078 ], [ 0.3075929284095764, -0.12896597385406494, 0.000006350000148813706 ], [ 0.30759522318840027, -0.12897001206874847, -0.000006549999852722976 ], [ -0.3075941503047943, 0.12916995584964752, -0.000009039999895321671 ], [ -0.30759477615356445, 0.1291658729314804, 0.000009160000445262995 ], [ -0.30759596824645996, 0.12912219762802124, -0.000009669999599282164 ], [ -0.30759745836257935, 0.1291254609823227, 0.000009389999831910245 ], [ -0.7595017552375793, 0.3198522627353668, -0.000012540000170702115 ], [ -0.7595089673995972, 0.3198606073856354, 0.00001244000031874748 ], [ -0.7595444321632385, 0.31981217861175537, -0.000026219999199383892 ], [ -0.7595599293708801, 0.3198080360889435, 0.000026289999368600547 ] ]
[ [ 9.689949989318848, 3.7870891094207764, 0 ], [ 3.7870891094207764, 3.378469944000244, 0 ], [ 0, 0, 13.684924125671387 ] ]
true
null
null
null
null
null
0.824141
0.578834
null
CO_1240064405471788315787100
12400644054717883157871001454575482771618328857029539622050083219496504816214601674696283970733541165947570799729905683035049974889642900960978070365181152
11045024049850336166435953218868245681898689834374053939852879786612537064586669841363818067729282126379962422537237304495298549210661124651274860917566504
[ [ 8.289015769958496, -2.4867050647735596, 0 ], [ 0, 8.289015769958496, 0 ], [ 0, 0, 8.289015769958496 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 4.144507884979248 ], [ 0, 4.144507884979248, 0 ], [ 0, 4.144507884979248, 4.144507884979248 ], [ 4.144507884979248, 0, 0 ], [ 4.144507884979248, 0, 4.144507884979248 ], [ 4.144507884979248, 4.144507884979248, 0 ], [ 4.144507884979248, 4.144507884979248, 4.144507884979248 ], [ 2.072253942489624, 2.072253942489624, 2.072253942489624 ], [ 2.072253942489624, 2.072253942489624, 6.216762065887451 ], [ 2.072253942489624, 6.216762065887451, 2.072253942489624 ], [ 2.072253942489624, 6.216762065887451, 6.216762065887451 ], [ 6.216762065887451, 2.072253942489624, 2.072253942489624 ], [ 6.216762065887451, 2.072253942489624, 6.216762065887451 ], [ 6.216762065887451, 6.216762065887451, 2.072253942489624 ], [ 6.216762065887451, 6.216762065887451, 6.216762065887451 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_4_mp-684663_elastic_B222_dist03_7_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8107/MD_1545835760503329540808107.json
null
{"materials-project-id": "mp-684663", "hash": "154583576050332954080810780869531351397745028842662713331716072333886724095228214720357090372294517229466803110229253842441597637030686025269611168386177", "id": "MD_1545835760503329540808107"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1012784032824676976993667
10127840328246769769936670794929812665904414221139104960788981402113584897900837616093223942715449371776048091224978074431769200374654624995244220663943747
2025-04-16T17:31:22
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-19.235737
[ [ 0.004938390105962753, 0.19726788997650146, 0.5455211997032166 ], [ -0.0037986300885677338, 0.20731857419013977, 0.5471891760826111 ], [ 0.006917850114405155, 0.44372567534446716, -0.017172930762171745 ], [ -0.003709410084411502, 0.44058752059936523, -0.01745796948671341 ], [ -0.00551950978115201, 0.20829549431800842, 0.5495082139968872 ], [ 0.0013341100420802832, 0.1858561933040619, 0.5440913438796997 ], [ -0.006328190211206675, 0.4452289640903473, -0.015502910129725933 ], [ 0.005153719801455736, 0.457985520362854, -0.018118729814887047 ], [ 0.006317940074950457, -0.45059698820114136, 0.016630830243229866 ], [ 0.006075569894164801, -0.4316231310367584, 0.017558209598064423 ], [ 0.009263560175895691, -0.1961664855480194, -0.5449714064598083 ], [ -0.015792930498719215, -0.21092456579208374, -0.5504978895187378 ], [ -0.005443609785288572, -0.4470768868923187, 0.01906701922416687 ], [ -0.005835730116814375, -0.44244664907455444, 0.015278689563274384 ], [ -0.009117810055613518, -0.19775821268558502, -0.546054482460022 ], [ 0.015548749826848507, -0.2095792442560196, -0.5447015166282654 ] ]
[ [ -6.908279895782471, -0.004232000093907118, -0.0007680000271648169 ], [ -0.004230999853461981, 15.806929588317871, 5.816616058349609 ], [ -0.0007680000271648169, 5.816616058349609, 4.298839092254639 ] ]
true
null
null
null
null
null
0.589734
0.513988
null
CO_1571530071168004837877812
1571530071168004837877812453743572637738642092582146959286923773756059767532896820015707261378423792717348844378561141609675572869533059169670547882172319
1460911622872710225763737575634425597092709925609688056962760735134534729319264592448538673014965103595816904704510998688186662439417950527090169948254518
[ [ 6.469823837280273, 0, 0 ], [ 0, 6.469823837280273, -1.9409470558166504 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 0.00001700000029813964, 0.001623000018298626, 17.058080673217773 ], [ 0.0022120000794529915, 6.468576908111572, 6.588754177093506 ], [ 6.467419147491455, 3.237852096557617, 0.0012329999590292573 ], [ 6.469389915466309, 3.2366011142730713, 8.530512809753418 ], [ 3.2355990409851074, 6.468729019165039, 15.117713928222656 ], [ 3.236668109893799, 0.002047999994829297, 8.528672218322754 ], [ 3.235625982284546, 3.2360270023345947, 0.000097999996796716 ], [ 3.2322959899902344, 3.233544111251831, 8.530517578125 ], [ 1.6154329776763916, 1.616806983947754, 4.264368057250977 ], [ 1.6157870292663574, 1.6125049591064453, 12.794609069824219 ], [ 1.6168769598007202, 4.851294040679932, 4.2656168937683105 ], [ 1.6195080280303955, 4.8536458015441895, 12.79391098022461 ], [ 4.853458881378174, 1.6157139539718628, 4.263297080993652 ], [ 4.853586196899414, 1.616590976715088, 12.794217109680176 ], [ 4.854063987731934, 4.851141929626465, 4.264033794403076 ], [ 4.850650787353516, 4.855889797210693, 12.79632568359375 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_3_mp-601148_elastic_B222_dist03_9_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4568/MD_2586628337417982394334568.json
null
{"materials-project-id": "mp-601148", "hash": "2586628337417982394334568822850438826118456502371822589421401478242977949049707815872833323304279177352693040309864444097903864387154520125846438988569827", "id": "MD_2586628337417982394334568"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1012971386374908070937986
10129713863749080709379860999645986469539576573258414709290052627752124911081813178240326521676875397835295129401485899405691376028864279120113603226489099
2025-04-16T18:49:16
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-95.204231
[ [ 0.1643172651529312, -0.307148277759552, -0.19817307591438293 ], [ -0.009437230415642262, 0.12472373247146606, -0.34483134746551514 ], [ 0.24528516829013824, -0.18331244587898254, 0.07460562139749527 ], [ 0.008625839836895466, -0.18783241510391235, -0.09469926357269287 ], [ -0.10870935767889023, 0.1538495570421219, 0.015927400439977646 ], [ -0.0163064394146204, -0.11808197945356369, 0.019293049350380898 ], [ 0.07321807742118835, 0.15007007122039795, -0.3706012964248657 ], [ -0.03606376051902771, 0.08635067194700241, 0.48121702671051025 ], [ 0.15570472180843353, -0.03490842133760452, 0.3316437304019928 ], [ 0.04568516090512276, 0.4564482271671295, 0.35143762826919556 ], [ -0.11504988372325897, 0.09626393020153046, -0.15632955729961395 ], [ -0.21607953310012817, 0.00029351000557653606, -0.1585826277732849 ], [ 0.12631867825984955, 0.1465846449136734, -0.01699673943221569 ], [ -0.07631146162748337, -0.09358865767717361, -0.11788339912891388 ], [ -0.04393225908279419, -0.07049614191055298, -0.4110249876976013 ], [ -0.22474251687526703, -0.17014412581920624, 0.20461192727088928 ], [ -0.8658236265182495, 0.07072866708040237, -0.1610514223575592 ], [ 0.12077052146196365, 0.18104808032512665, 0.00746894022449851 ], [ 0.253275603055954, 0.05888395011425018, -0.4653558135032654 ], [ -0.09526260197162628, 0.32837173342704773, 0.004253449849784374 ], [ 0.2531033754348755, 0.11507798731327057, 0.05080290883779526 ], [ 0.13727734982967377, -0.0487387590110302, 0.1861082762479782 ], [ -0.1202852874994278, 0.13993492722511292, -0.036006901413202286 ], [ -0.03127099946141243, -0.08707621693611145, -0.11241787672042847 ], [ 0.11917869746685028, -0.15395860373973846, -0.3244864046573639 ], [ -0.2728440761566162, -0.04631387069821358, 0.039942290633916855 ], [ 0.1172294020652771, -0.1327606588602066, 0.16076120734214783 ], [ 0.11609236150979996, 0.05803726986050606, 0.4931236803531647 ], [ 0.35159286856651306, -0.11233121901750565, 0.5343988537788391 ], [ -0.10906300693750381, -0.08787629008293152, -0.3616010844707489 ], [ 0.09325613081455231, 0.043121449649333954, 0.3055727183818817 ], [ -0.007122050039470196, -0.1572723090648651, 0.07680339366197586 ], [ 0.4386405348777771, -0.23158082365989685, -0.49836164712905884 ], [ 0.18139192461967468, -0.031374190002679825, 0.378797322511673 ], [ -0.20848031342029572, -0.08986152708530426, -0.06861209124326706 ], [ -0.06090131029486656, 0.20482127368450165, -0.20562028884887695 ], [ -0.00698076980188489, 0.0335562601685524, 0.10358656942844391 ], [ -0.18863748013973236, -0.02995239943265915, 0.04358047991991043 ], [ -0.3269580900669098, -0.030427930876612663, -0.15845206379890442 ], [ 0.6036820411682129, 0.17421621084213257, -0.42540961503982544 ], [ 0.28150567412376404, -0.020282739773392677, 0.0816039964556694 ], [ 0.2418670505285263, 0.05712065100669861, -0.0783640667796135 ], [ -0.2139073759317398, -0.09681356698274612, 0.33694201707839966 ], [ 0.04564971104264259, 0.08409090340137482, 0.07833945751190186 ], [ -0.1870475709438324, -0.03399240970611572, -0.28767910599708557 ], [ -0.24085241556167603, 0.11847898364067078, -0.048746850341558456 ], [ -0.24238982796669006, -0.1777990758419037, -0.16096261143684387 ], [ 0.36979541182518005, -0.0017805000534281135, -0.36010342836380005 ], [ 0.09743455797433853, 0.0853857696056366, -0.1242981031537056 ], [ -0.38755765557289124, 0.03357473015785217, -0.07558196038007736 ], [ 0.08075065910816193, 0.0837974026799202, 0.3650209903717041 ], [ -0.21370188891887665, -0.1734905242919922, -0.17867788672447205 ], [ -0.3966136574745178, -0.06487718969583511, -0.3626091778278351 ], [ -0.03848060965538025, -0.06296809017658234, -0.007115690037608147 ], [ 0.32401034235954285, -0.151382714509964, 0.3713093400001526 ], [ -0.0960230827331543, -0.009270129725337029, -0.04066605865955353 ], [ -0.45646247267723083, -0.1371455043554306, 0.15308630466461182 ], [ 0.1693180948495865, 0.047640688717365265, 0.3216990530490875 ], [ -0.16590090095996857, -0.16111283004283905, 0.14003625512123108 ], [ 0.16152043640613556, 0.00827621016651392, 0.153702974319458 ], [ 0.2096579372882843, 0.16650448739528656, 0.5321976542472839 ], [ 0.2595101296901703, 0.05697527900338173, -0.13156698644161224 ], [ -0.031333401799201965, 0.15003347396850586, -0.14278525114059448 ], [ -0.03497413173317909, -0.018206670880317688, 0.2874797582626343 ] ]
[ [ 4.701554775238037, 0.2088180035352707, -2.7628259658813477 ], [ 0.20881499350070953, 0.4203230142593384, -0.5788499712944031 ], [ -2.762826919555664, -0.5788480043411255, 0.7367219924926758 ] ]
true
null
null
null
null
null
0.88351
0.339955
null
CO_1258684225493383053018412
12586842254933830530184122492609855510858692864413267628521162529135027149341535095753529552656417853453599647205205415130071584912400108205035934850258892
7245970230528881489161366926179544188035762172891385654452398497364970472577514215149819420756325487705609254329697059544076069215733703145780544682373485
[ [ 9.206664085388184, 0, 0 ], [ 0, 18.28170394897461, 5.484510898590088 ], [ 0, 0, 19.66495704650879 ] ]
[ [ 1.5276000499725342, 0.17739200592041016, 1.1377480030059814 ], [ 1.7802610397338867, 18.113161087036133, 16.56561851501465 ], [ 1.4570120573043823, 9.506887435913086, 20.866504669189453 ], [ 1.506188988685608, 9.325927734375, 11.141502380371094 ], [ 6.253052234649658, 18.15167808532715, 6.579513072967529 ], [ 6.456136226654053, 0.26479798555374146, 10.832058906555176 ], [ 6.148599147796631, 9.314366340637207, 21.02718162536621 ], [ 6.041265964508057, 8.952975273132324, 10.970364570617676 ], [ 2.967082977294922, 18.199094772338867, 13.952474594116211 ], [ 2.976914882659912, 17.65839385986328, 23.89432144165039 ], [ 2.9691359996795654, 9.016683578491211, 8.754523277282715 ], [ 3.144186019897461, 9.342608451843262, 18.593032836914062 ], [ 7.855100154876709, 18.078384399414062, 13.926993370056152 ], [ 7.855888843536377, 18.15648078918457, 23.937875747680664 ], [ 7.680348873138428, 8.944320678710938, 8.760940551757812 ], [ 7.554059982299805, 9.631711959838867, 18.551359176635742 ], [ 0.8671560287475586, 18.09345245361328, 11.369894027709961 ], [ 0.6554189920425415, 17.889537811279297, 21.539546966552734 ], [ 0.5500990152359009, 8.937381744384766, 6.260602951049805 ], [ 1.0157320499420166, 8.802433967590332, 16.023704528808594 ], [ 4.8899030685424805, 18.187532424926758, 11.46829605102539 ], [ 5.146498203277588, 0.2277739942073822, 15.827666282653809 ], [ 5.451128959655762, 8.851696014404297, 6.150685787200928 ], [ 5.27561616897583, 9.433048248291016, 15.87044620513916 ], [ 3.484204053878784, 0.30081701278686523, 3.5929360389709473 ], [ 3.969727039337158, 0.2340559959411621, 13.315896987915039 ], [ 3.915884017944336, 9.227595329284668, 3.7825698852539062 ], [ 3.814589023590088, 9.253805160522461, 13.3881254196167 ], [ 8.337638854980469, 0.05852599814534187, 3.499192953109741 ], [ 8.409425735473633, 0.06207500025629997, 13.737958908081055 ], [ 8.418734550476074, 9.082191467285156, 3.7030489444732666 ], [ 8.699052810668945, 9.215473175048828, 13.691990852355957 ], [ 3.838926076889038, 5.059838771820068, 21.074596405029297 ], [ 3.8284549713134766, 4.608004093170166, 10.792152404785156 ], [ 3.750619888305664, 14.129645347595215, 21.03289794921875 ], [ 3.9464590549468994, 13.345002174377441, 11.150046348571777 ], [ 8.709227561950684, 4.483135223388672, 20.835651397705078 ], [ 8.628047943115234, 4.751223087310791, 11.09689998626709 ], [ 8.812784194946289, 13.632225036621094, 20.818988800048828 ], [ 8.169708251953125, 13.343205451965332, 11.224376678466797 ], [ 0.6807600259780884, 4.789703845977783, 8.557540893554688 ], [ 0.7802090048789978, 4.327981948852539, 18.342052459716797 ], [ 0.4992400109767914, 13.605067253112793, 8.731526374816895 ], [ 0.945277988910675, 13.643519401550293, 18.34375762939453 ], [ 5.698606014251709, 4.601579189300537, 8.728066444396973 ], [ 5.430686950683594, 4.723633766174316, 18.72382926940918 ], [ 5.431215763092041, 13.751656532287598, 8.786323547363281 ], [ 5.083929061889648, 14.275788307189941, 18.61745834350586 ], [ 2.960969924926758, 4.770296096801758, 6.275547981262207 ], [ 2.946535110473633, 4.169980049133301, 15.872095108032227 ], [ 3.0409719944000244, 13.513230323791504, 6.042585849761963 ], [ 3.121617078781128, 14.028322219848633, 15.91451644897461 ], [ 7.832296848297119, 4.375513076782227, 6.083375930786133 ], [ 7.429841041564941, 4.641349792480469, 15.923101425170898 ], [ 7.487147808074951, 13.836454391479492, 6.070937156677246 ], [ 7.773589134216309, 13.550655364990234, 15.962369918823242 ], [ 1.7601909637451172, 4.978003978729248, 3.733464002609253 ], [ 1.4478429555892944, 4.332913875579834, 13.37097454071045 ], [ 1.641875982284546, 13.694409370422363, 23.325550079345703 ], [ 1.535936951637268, 13.65427303314209, 13.549325942993164 ], [ 6.166104793548584, 4.302763938903809, 3.6887431144714355 ], [ 5.837825775146484, 4.619524955749512, 13.614896774291992 ], [ 6.122201919555664, 13.651119232177734, 23.35519790649414 ], [ 6.200430870056152, 13.413958549499512, 13.605497360229492 ] ]
[ true, true, true ]
I64
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
64
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_0_mp-23153_elastic_B222_dist03_8_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2734/MD_3571143252367592943292734.json
null
{"materials-project-id": "mp-23153", "temperature": 420, "hash": "3571143252367592943292734308767478741631058341465699072692346118474668104552841293857544432576409953248442026102484375624596587164967844387116473887586712", "id": "MD_3571143252367592943292734"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1012943953858151603711570
1012943953858151603711570837696483564380054591206815352798677004475698455261653640966180348474624399948903746906791052277609199446211564738137700237580010
2025-04-16T21:43:16
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-1.414612
[ [ 0.000019970000721514225, 0.00011221999739063904, 0.0001867300015874207 ] ]
[ [ -0.012280000373721123, -0.012109999544918537, 0.00014899999951012433 ], [ -0.012109999544918537, -0.012280999682843685, 0.00014899999951012433 ], [ 0.00014899999951012433, 0.00014899999951012433, 0.04784800112247467 ] ]
true
null
null
null
null
null
0.000219
0.000219
null
CO_1222062843333653655751748
1222062843333653655751748766587735645133447063270964400290203328170851988550002305861965217020873863042108828080972711197505334299520473945782453934571013
8410497077079924438326154236692398290781986801992749204565361486396227980147619669194742006355561337522561639315511826417346081226577139659641360457533150
[ [ -1.6174559593200684, 1.6174559593200684, 4.264808177947998 ], [ 1.6174559593200684, -1.6174559593200684, 4.264808177947998 ], [ 1.6174559593200684, 1.6174559593200684, -4.264808177947998 ] ]
[ [ 1.617851972579956, -1.615515947341919, 4.262725830078125 ] ]
[ true, true, true ]
I
I
A
[ "I" ]
[ 1 ]
[ 53 ]
1
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_3_mp-601148_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4568/MD_2586628337417982394334568.json
null
{"materials-project-id": "mp-601148", "hash": "2586628337417982394334568822850438826118456502371822589421401478242977949049707815872833323304279177352693040309864444097903864387154520125846438988569827", "id": "MD_2586628337417982394334568"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1013076682836834745141987
10130766828368347451419874716935451404805721047451093243454519524721740780150991963830605159289142905200693864614672738848988396671266021884170684578331637
2025-04-16T16:49:30
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-1.397703
[ [ -0.00004665999949793331, -0.000019159999283147044, 0.000020330000552348793 ] ]
[ [ -0.02830599993467331, 0, -0.000004999999873689376 ], [ 0, -0.07474800199270248, 0.000007999999979801942 ], [ -0.000004999999873689376, 0.000007999999979801942, 0.02008800022304058 ] ]
true
null
null
null
null
null
0.000054
0.000054
null
CO_6278572693611585419029019
6278572693611585419029019344355017377705867333878926453420730194577580462733485479880761938012834832977753120905627842773636613378810592188047331864017945
7703304731373539589650573951606126321132779947134173255813276441623211274679849490140719991069724913436360542328485310306734516153308002856818276856193974
[ [ 0, 2.3903260231018066, 4.41536808013916 ], [ 2.182729959487915, 0, 4.41536808013916 ], [ 2.182729959487915, 2.3903260231018066, 0 ] ]
[ [ 2.186290979385376, 0.01745999976992607, 4.3966288566589355 ] ]
[ true, true, true ]
I
I
A
[ "I" ]
[ 1 ]
[ 53 ]
1
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_2_mp-1180981_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5142/MD_6531078691025594104585142.json
null
{"materials-project-id": "mp-1180981", "hash": "653107869102559410458514281423538895872150029232392130801686970693274945128086488043021726666140739981502625209884839478367144782696676957923299924429741", "id": "MD_6531078691025594104585142"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1013115832795425557585810
10131158327954255575858103382852194133868819059885708937750903415432642639848300093337310607688077179445667362620649686402928349830878133677521304333005794
2025-04-16T21:37:22
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-15.924393
[ [ 0.03829130157828331, 0.042477890849113464, 0.11746404320001602 ], [ -0.02490405924618244, -0.016522670164704323, -0.11234203726053238 ], [ -0.03373030945658684, 0.0019738099072128534, 0.1242542564868927 ], [ -0.023005180060863495, -0.0025919200852513313, -0.078089140355587 ], [ 0.0011970000341534615, -0.024539589881896973, 0.14182351529598236 ], [ 0.04003617912530899, -0.03969341143965721, -0.13436907529830933 ], [ -0.02919195033609867, 0.01917687989771366, 0.14501813054084778 ], [ 0.02250676043331623, -0.022063469514250755, -0.09315620362758636 ], [ 0.04061242938041687, -0.02651051990687847, 0.08326560258865356 ], [ -0.02915997989475727, -0.015683889389038086, -0.12404674291610718 ], [ 0.03330063819885254, -0.0029980801045894623, 0.1066899299621582 ], [ 0.022251250222325325, 0.004066199995577335, -0.12316826730966568 ], [ -0.03874579817056656, -0.0005941399722360075, 0.11984752118587494 ], [ 0.01340910978615284, 0.03353783115744591, -0.15447023510932922 ], [ -0.025205379351973534, 0.035279128700494766, 0.12758739292621613 ], [ -0.007616050075739622, 0.014577650465071201, -0.14678247272968292 ] ]
[ [ -4.349414825439453, -0.0034000000450760126, 0.07196000218391418 ], [ -0.0034000000450760126, -4.356584072113037, -0.09869500249624252 ], [ 0.07196000218391418, -0.09869500249624252, -5.10339879989624 ] ]
true
null
null
null
null
null
0.158637
0.126444
null
CO_1032994734116025265061780
10329947341160252650617801731395381201725062005473195188400010629853541823846278331035645749851728270671977983301250161633418024475278599035313674982697541
11628453169143914726990856147837645293086235448617883096938583635923062617504331568498159716444331660862658282154696175325044414528718428998826684839174623
[ [ 8.289015769958496, 0, 0 ], [ 0, 8.289015769958496, 0 ], [ 0, 0, 10.775720596313477 ] ]
[ [ 0.0004820000031031668, 0.018717000260949135, 10.763307571411133 ], [ 0.02587199956178665, 8.27349853515625, 4.140944957733154 ], [ 8.260440826416016, 4.177549839019775, 0.017753999680280685 ], [ 8.28372573852539, 4.162792205810547, 4.152785778045654 ], [ 4.152605056762695, 8.275233268737793, 10.770331382751465 ], [ 4.165480136871338, 0.023121999576687813, 4.128665924072266 ], [ 4.152719974517822, 4.156175136566162, 0.004534000065177679 ], [ 4.113859176635742, 4.126626014709473, 4.15273904800415 ], [ 2.0487260818481445, 2.0660159587860107, 2.069399118423462 ], [ 2.0523760318756104, 2.0154271125793457, 6.215709209442139 ], [ 2.0656778812408447, 6.204802989959717, 2.08630108833313 ], [ 2.0965778827667236, 6.232555866241455, 6.209526062011719 ], [ 6.229330062866211, 2.0533459186553955, 2.0570499897003174 ], [ 6.231210231781006, 2.063913106918335, 6.210878849029541 ], [ 6.236560821533203, 6.2032880783081055, 2.0678110122680664 ], [ 6.196483135223389, 6.259066104888916, 6.237799167633057 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_4_mp-684663_elastic_B222_dist03_4_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5116/MD_4078305070143412340585116.json
null
{"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4454890516313236424865363
4454890516313236424865363129597848622893350100706101723403413883384291404399399321110769790602233301723887487532356907253950016643794807861872826064617381
2025-04-16T21:37:17
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
27.618959
[ [ 2.925029993057251, -0.02647900953888893, -2.6465721130371094 ], [ -0.3224393427371979, 0.04281220957636833, 5.15262508392334 ], [ -3.526257276535034, -0.008086609654128551, 1.479407787322998 ], [ 0.7684999108314514, 0.03846469148993492, -5.639595985412598 ], [ 2.355762243270874, 0.37940385937690735, -4.366613388061523 ], [ -0.5764172673225403, 0.07713370025157928, -5.198925971984863 ], [ -1.9709335565567017, 0.49738436937332153, 3.4645955562591553 ], [ 0.20092685520648956, 0.101279616355896, 5.064350128173828 ], [ -0.5999965071678162, 0.26912036538124084, 1.32973051071167 ], [ 0.40198975801467896, -0.0832936018705368, -2.1199700832366943 ], [ 0.7910580635070801, 0.26577287912368774, -0.44863012433052063 ], [ -0.638879120349884, -0.07776869833469391, 2.4024851322174072 ], [ -0.02828036993741989, -0.7483726739883423, -4.204341888427734 ], [ 0.5215675830841064, -0.05917732045054436, -0.10719583183526993 ], [ 0.05035229027271271, -0.605909526348114, 5.40292501449585 ], [ -0.3519972264766693, -0.06275764852762222, 0.43569934368133545 ] ]
[ [ 76.57786560058594, -0.040727999061346054, -1.7688679695129395 ], [ -0.040727000683546066, 455.1455078125, -3.39913010597229 ], [ -1.7688679695129395, -3.3991289138793945, 21.19728660583496 ] ]
true
null
null
null
null
null
5.691846
3.487592
null
CO_1272403151121127649417477
12724031511211276494174772336814391286702049360869094454871872431420035919835182445839196974493790398966367252216348202810251876756020513736554441880301013
2537817649032448356091159589463102656463412712922432717390703578190302571170655825345738571819689561965770770164179203739837487906172854503714598850504059
[ [ 6.469823837280273, 0, 0 ], [ 0, 4.528876781463623, 0 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 0.17655499279499054, 0.475053995847702, 16.952407836914062 ], [ 6.369525909423828, 0.5435870289802551, 8.8941011428833 ], [ 6.355647087097168, 2.7392430305480957, 0.10823500156402588 ], [ 0.04682600125670433, 2.8077280521392822, 8.3690824508667 ], [ 3.333767890930176, 0.5059980154037476, 0.23160700500011444 ], [ 3.2360920906066895, 0.5224509835243225, 8.837169647216797 ], [ 3.139117956161499, 2.773879051208496, 0.9007120132446289 ], [ 3.1940650939941406, 2.7877399921417236, 9.276435852050781 ], [ 1.5959270000457764, 2.1309309005737305, 3.8228509426116943 ], [ 1.647871971130371, 2.1168160438537598, 12.524337768554688 ], [ 1.6457699537277222, 4.394547939300537, 3.8319709300994873 ], [ 1.568145990371704, 4.381464958190918, 12.716940879821777 ], [ 4.87872314453125, 1.9453129768371582, 3.4934239387512207 ], [ 4.841585159301758, 2.1088531017303467, 12.652422904968262 ], [ 4.898032188415527, 4.212181091308594, 4.115440845489502 ], [ 4.8309431076049805, 4.373158931732178, 12.687484741210938 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_3_mp-601148_elastic_B222_dist03_3_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2193/MD_1280003686627844399572193.json
null
{"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4458237769108285655688379
4458237769108285655688379677514649697669352824433616309318848157855444942474656092406145815715070302742974905596010109772835387965524791061745834469277198
2025-04-16T17:26:05
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-45.192837
[ [ 0.02948486991226673, -0.0443623885512352, 0.03443703055381775 ], [ 0.37481236457824707, 0.4163144528865814, -0.04917614161968231 ], [ -0.0010405300417914987, 0.22518290579319, -0.028056999668478966 ], [ -0.44880369305610657, -0.16584400832653046, -0.0320499986410141 ], [ 0.043343398720026016, -0.00010571000166237354, 0.01871423050761223 ], [ 0.25702786445617676, -0.1942170411348343, 0.010454059578478336 ], [ -0.27182653546333313, -0.3748675584793091, 0.007032840047031641 ], [ -0.15709948539733887, 0.4850875437259674, -0.06010773032903671 ], [ -0.14700527489185333, -0.21647486090660095, -0.007888450287282467 ], [ 0.06593771278858185, -0.025554899126291275, 0.0038805000949651003 ], [ -0.07594984024763107, 0.18617205321788788, -0.047732479870319366 ], [ -0.300249308347702, -0.44637906551361084, 0.02236972004175186 ], [ -0.4367992877960205, 0.10980325192213058, -0.01242832001298666 ], [ -0.3839252293109894, 0.09288548678159714, 0.05571876838803291 ], [ -0.11483707278966904, -0.294351190328598, -0.0040412601083517075 ], [ 0.25663483142852783, 0.08033517748117447, -0.04141012951731682 ], [ -0.007856720127165318, 0.12013599276542664, 0.11255138367414474 ], [ 0.04744711145758629, 0.029314719140529633, -0.015490810386836529 ], [ 0.3781849145889282, 0.019106140360236168, -0.04013743996620178 ], [ 0.019934140145778656, -0.4536977708339691, -0.030024509876966476 ], [ 0.48728761076927185, -0.037137221544981, -0.030365200713276863 ], [ -0.04241383820772171, 0.15361295640468597, 0.00855443999171257 ], [ -0.078743577003479, 0.123469278216362, 0.04102021083235741 ], [ 0.33768436312675476, 0.570702075958252, 0.03835190832614899 ], [ 0.09304746985435486, 0.12599115073680878, 0.019147900864481926 ], [ -0.3338122069835663, -0.20734526216983795, 0.09570328146219254 ], [ 0.11853492259979248, 0.12151186168193817, -0.048315469175577164 ], [ 0.2498006522655487, -0.018062030896544456, 0.008025860413908958 ], [ -0.40030622482299805, -0.11929892748594284, -0.05109107121825218 ], [ 0.22255797684192657, -0.07191470265388489, -0.01742050051689148 ], [ 0.3891315460205078, 0.06001833826303482, -0.01127879973500967 ], [ -0.1696910560131073, -0.2500394284725189, 0.05102930963039398 ] ]
[ [ 4.625411033630371, -0.43430599570274353, 0.03454099968075752 ], [ -0.4343070089817047, 0.4188759922981262, -0.010529999621212482 ], [ 0.0345430001616478, -0.01052900031208992, 0.4570539891719818 ] ]
true
null
null
null
null
null
0.664231
0.31446
null
CO_8702126492553656017936513
8702126492553656017936513345676475683858036115977174903593073705005419538191385502512544439141693032385106554832991909766755153803906305388502596229902576
8675267875480425533471927259449640928999195670943703823229708153337171132574504236182313803226330692446479608344422502501073993255221822255450469257159255
[ [ 8.73091983795166, 0, 0 ], [ 0, 9.561304092407227, 0 ], [ 0, 0, 22.95991325378418 ] ]
[ [ 0.010414999909698963, 0.05664699897170067, 22.917102813720703 ], [ 0.09683500230312347, 9.523662567138672, 8.831697463989258 ], [ 8.65237045288086, 4.888675212860107, 0.04898900166153908 ], [ 8.716012001037598, 4.834659099578857, 8.867605209350586 ], [ 4.400838851928711, 9.520733833312988, 22.937768936157227 ], [ 4.443150043487549, 0.069582998752594, 8.795082092285156 ], [ 4.39532995223999, 4.809841156005859, 0.00837900023907423 ], [ 4.276681900024414, 4.736748218536377, 8.8673677444458 ], [ 8.66360855102539, 2.368288993835449, 4.403611183166504 ], [ 8.681783676147461, 2.2157320976257324, 13.257599830627441 ], [ 8.717146873474121, 7.1390700340271, 4.454628944396973 ], [ 0.07825300097465515, 7.211577892303467, 13.238991737365723 ], [ 4.405888080596924, 2.335361957550049, 4.3647141456604 ], [ 4.412196159362793, 2.365989923477173, 13.24417781829834 ], [ 4.433794021606445, 7.123807907104492, 4.397764205932617 ], [ 4.317266941070557, 7.305631160736084, 13.32557487487793 ], [ 2.19492506980896, 9.518796920776367, 4.25638484954834 ], [ 2.1803929805755615, 9.451659202575684, 13.327820777893066 ], [ 2.092012882232666, 4.729284763336182, 4.434823036193848 ], [ 2.2744250297546387, 4.663125038146973, 13.319602012634277 ], [ 6.469449043273926, 9.52657699584961, 4.434469223022461 ], [ 6.503643035888672, 0.0664680004119873, 13.244284629821777 ], [ 6.5527777671813965, 4.709788799285889, 4.409883975982666 ], [ 6.502706050872803, 4.867881774902344, 13.184843063354492 ], [ 2.053816080093384, 2.4819180965423584, 22.910724639892578 ], [ 2.209841012954712, 2.445143938064575, 8.738421440124512 ], [ 2.224055051803589, 7.200829029083252, 0.030917000025510788 ], [ 2.216655969619751, 7.199507236480713, 8.819451332092285 ], [ 6.566162109375, 2.40310001373291, 0.03395099937915802 ], [ 6.526321887969971, 2.4147861003875732, 8.861644744873047 ], [ 6.572580814361572, 7.155587196350098, 0.03414599969983101 ], [ 6.584303855895996, 7.201703071594238, 8.814983367919922 ] ]
[ true, true, true ]
I32
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
32
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_2_mp-1180981_elastic_B222_dist03_4_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0856/MD_1231647772709173437930856.json
null
{"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4451021006382361804646562
4451021006382361804646562839524103245287775974430533750417706884020719429319626030855625660656492215738398583444870283412477348017691767420445030829407500
2025-04-16T18:33:37
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-18.622772
[ [ 0.6880083084106445, -6.999999868639861e-8, -1.999999987845058e-8 ], [ 0.6880099773406982, -2.999999892949745e-8, -5.99999978589949e-8 ], [ 0.6880131363868713, 5.99999978589949e-8, -5.000000058430487e-8 ], [ 0.688012957572937, 5.99999978589949e-8, -1.999999987845058e-8 ], [ -0.7164987921714783, -5.000000058430487e-8, 6.099999723119254e-7 ], [ -0.7165004014968872, -5.000000058430487e-8, 5.599999894911889e-7 ], [ -0.7165036201477051, 3.999999975690116e-8, 6.199999802447564e-7 ], [ -0.716503381729126, 5.99999978589949e-8, 5.6999999742402e-7 ], [ 0.7166358828544617, -1.999999987845058e-8, 7.599999776175537e-7 ], [ 0.7166361808776855, 3.999999975690116e-8, -6.099999723119254e-7 ], [ 0.7166409492492676, -1.999999987845058e-8, 7.500000265281415e-7 ], [ 0.7166408896446228, -1.999999987845058e-8, -6.099999723119254e-7 ], [ -0.6881219148635864, -2.999999892949745e-8, 8.000000093488779e-7 ], [ -0.6881221532821655, 5.99999978589949e-8, -5.80000005356851e-7 ], [ -0.6881270408630371, 1.999999987845058e-8, 7.799999934832158e-7 ], [ -0.6881269216537476, -5.000000058430487e-8, -5.900000132896821e-7 ] ]
[ [ -24.609357833862305, 0, 0 ], [ 0, -5.520438194274902, 0 ], [ 0, 0, 0.8783379793167114 ] ]
true
null
null
null
null
null
0.716641
0.702319
null
CO_9889644399650696346284330
9889644399650696346284330003949752719996330528536894038121602545924016838118214287027146065752509397612416509058480109336684069229847100169877931836146057
9529181675830790274062064365650688492254844652131871108692469791120610360530160851127573113167957426138820681810478883061841898452942317205810088027531764
[ [ 7.756648063659668, 0, 0 ], [ 0, 7.517283916473389, 0 ], [ 0, 0, 16.592723846435547 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 8.296361923217773 ], [ 0, 3.7586419582366943, 0 ], [ 0, 3.7586419582366943, 8.296361923217773 ], [ 2.983325958251953, 0, 0 ], [ 2.983325958251953, 0, 8.296361923217773 ], [ 2.983325958251953, 3.7586419582366943, 0 ], [ 2.983325958251953, 3.7586419582366943, 8.296361923217773 ], [ 1.4916629791259766, 1.8793209791183472, 4.148180961608887 ], [ 1.4916629791259766, 1.8793209791183472, 12.44454288482666 ], [ 1.4916629791259766, 5.637962818145752, 4.148180961608887 ], [ 1.4916629791259766, 5.637962818145752, 12.44454288482666 ], [ 4.47498893737793, 1.8793209791183472, 4.148180961608887 ], [ 4.47498893737793, 1.8793209791183472, 12.44454288482666 ], [ 4.47498893737793, 5.637962818145752, 4.148180961608887 ], [ 4.47498893737793, 5.637962818145752, 12.44454288482666 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_1_mp-639751_elastic_B222_dist03_0_6", "I_iter_all_I_iter2_1_mp-639751_elastic_B222_dist03_0_0", "I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_0_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4451468227963972082845018
4451468227963972082845018146383935367215629250240184857682217669942579586184683218575810992673369091989009215504548002352753600424615776213429098332436420
2025-04-17T17:45:49
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-19.325731
[ [ 0.01879305951297283, 0.21656538546085358, -0.5949748754501343 ], [ -0.02155352011322975, 0.22922804951667786, -0.5266473293304443 ], [ 0.04741816967725754, 0.39814844727516174, 0.035704631358385086 ], [ -0.0278883408755064, 0.37631669640541077, 0.015688389539718628 ], [ -0.021596120670437813, 0.2199794352054596, -0.5198943614959717 ], [ 0.0016900099581107497, 0.15273898839950562, -0.6114175915718079 ], [ -0.042261458933353424, 0.4124559164047241, 0.030110549181699753 ], [ 0.03802777826786041, 0.49820956587791443, 0.0377652682363987 ], [ 0.0382646806538105, -0.4458566904067993, -0.04132276028394699 ], [ 0.05154386907815933, -0.31839677691459656, -0.019949179142713547 ], [ 0.03437129035592079, -0.18426653742790222, 0.5577985048294067 ], [ -0.07360933721065521, -0.26670148968696594, 0.5571187138557434 ], [ -0.03474324941635132, -0.4194731116294861, -0.022646589204669 ], [ -0.04693659022450447, -0.3904663622379303, -0.03245190903544426 ], [ -0.04018653184175491, -0.19701510667800903, 0.5552160143852234 ], [ 0.07887815684080124, -0.2814488708972931, 0.5795499086380005 ] ]
[ [ -7.378236770629883, -0.03325200080871582, 0.0071470001712441444 ], [ -0.03325200080871582, 14.766295433044434, -5.652846813201904 ], [ 0.0071470001712441444, -5.652846813201904, 4.3703742027282715 ] ]
true
null
null
null
null
null
0.649087
0.508696
null
CO_5340256378798521585454484
5340256378798521585454484161606355060947467328564154757589109461750175037985564887251159589213626489351554787677657904549716818414589584887216077665118254
4878405790734004114142690544678625210782312197713385284906429415050912511143008198136086723227006884854244342222844886774402467789015078413225189008516110
[ [ 6.469823837280273, 0, 0 ], [ 0, 6.469823837280273, 1.9409470558166504 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 0.00019099999917671084, 0.013473999686539173, 17.04385757446289 ], [ 0.01603100076317787, 6.462449073791504, 10.464401245117188 ], [ 6.4524688720703125, 3.259787082672119, 17.068477630615234 ], [ 6.466574192047119, 3.2506120204925537, 8.536355018615723 ], [ 3.2398369312286377, 6.463523864746094, 18.989269256591797 ], [ 3.2476999759674072, 0.016356000676751137, 8.515695571899414 ], [ 3.2399749755859375, 3.2465500831604004, 17.060197830200195 ], [ 3.2159879207611084, 3.2287559509277344, 8.536458969116211 ], [ 1.6028560400009155, 1.6090999841690063, 4.261315822601318 ], [ 1.6054730415344238, 1.578205943107605, 12.795549392700195 ], [ 1.613360047340393, 4.843000888824463, 4.277568817138672 ], [ 1.6321419477462769, 4.859845161437988, 12.797569274902344 ], [ 4.860197067260742, 1.601233959197998, 4.253579139709473 ], [ 4.861083030700684, 1.6077120304107666, 12.792656898498535 ], [ 4.8645830154418945, 4.841848850250244, 4.2660369873046875 ], [ 4.840134143829346, 4.87613582611084, 12.815223693847656 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_3_mp-601148_elastic_B222_dist03_8_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4568/MD_2586628337417982394334568.json
null
{"materials-project-id": "mp-601148", "hash": "2586628337417982394334568822850438826118456502371822589421401478242977949049707815872833323304279177352693040309864444097903864387154520125846438988569827", "id": "MD_2586628337417982394334568"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4442999087569918224261681
4442999087569918224261681808537068144374010133759156325045616726568393892438049869467048720974463351971777425214894261809595291579220925986504894386815888
2025-04-16T21:56:50
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
29.346321
[ [ 2.620204448699951, -0.0541706383228302, -2.4585530757904053 ], [ -0.3970429301261902, 0.0464632585644722, 4.961343765258789 ], [ -3.2695655822753906, 0.012127529829740524, 1.3219748735427856 ], [ 0.8547970056533813, 0.046172190457582474, -5.520389080047607 ], [ 2.286433458328247, 0.3687273859977722, -4.5687079429626465 ], [ -0.5152527093887329, 0.07583752274513245, -4.79089879989624 ], [ -1.813651442527771, 0.4569374918937683, 3.7938735485076904 ], [ 0.11348319798707962, 0.07251303642988205, 4.7924675941467285 ], [ -0.47009363770484924, 0.24917227029800415, 1.0762945413589478 ], [ 0.3591438829898834, -0.05499786138534546, -1.8421963453292847 ], [ 0.7036056518554688, 0.19915232062339783, -0.2206026166677475 ], [ -0.602597713470459, -0.0896710678935051, 2.0800247192382812 ], [ -0.04970312863588333, -0.6416393518447876, -4.2660346031188965 ], [ 0.4546361267566681, -0.06003899127244949, -0.09814304113388062 ], [ -0.00866428017616272, -0.569818913936615, 5.3330159187316895 ], [ -0.2658105492591858, -0.057082340121269226, 0.40629711747169495 ] ]
[ [ 76.81342315673828, 0.022348999977111816, -1.5049229860305786 ], [ 0.022348999977111816, 470.4900207519531, -3.192004919052124 ], [ -1.5049229860305786, -3.192004919052124, 18.798198699951172 ] ]
true
null
null
null
null
null
5.586368
3.330907
null
CO_2596952169113957949155016
2596952169113957949155016912832812700364840919666351734088229203534349884505131596135929345923472019947278560945427854073884281106914734899613841537140878
3633233835047734278434511774237134950219481400026872183298546114500579704563509443759645323211626961335451398479633935757677725819563883540240351335899340
[ [ 6.469823837280273, 0, 0 ], [ 0, 4.528876781463623, 0 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 0.15692700445652008, 0.47539499402046204, 16.97071075439453 ], [ 6.372330188751221, 0.5432450175285339, 8.857479095458984 ], [ 6.379988193511963, 2.7391960620880127, 0.09831800311803818 ], [ 0.04067400097846985, 2.80739688873291, 8.409717559814453 ], [ 3.3169009685516357, 0.503275990486145, 0.2648339867591858 ], [ 3.239949941635132, 0.5218930244445801, 8.872838020324707 ], [ 3.152616024017334, 2.7704529762268066, 0.8733159899711609 ], [ 3.1931259632110596, 2.7871549129486084, 9.240921974182129 ], [ 1.5995609760284424, 2.1290440559387207, 3.8145968914031982 ], [ 1.6451599597930908, 2.1172730922698975, 12.53826904296875 ], [ 1.6404670476913452, 4.392930030822754, 3.833920955657959 ], [ 1.572646975517273, 4.382101058959961, 12.701211929321289 ], [ 4.879085063934326, 1.9502439498901367, 3.5246779918670654 ], [ 4.838139057159424, 2.1092989444732666, 12.653159141540527 ], [ 4.898005962371826, 4.216452121734619, 4.0761919021606445 ], [ 4.833014965057373, 4.373591899871826, 12.684460639953613 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_3_mp-601148_elastic_B222_dist03_3_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2193/MD_1280003686627844399572193.json
null
{"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4442852713426620896109134
4442852713426620896109134654697095030544150160647520794547631130400246982787904485667967432702177999365732488733944100777966591677072045654306527667144876
2025-04-16T21:37:22
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-15.440266
[ [ 0.03194320946931839, 0.17066684365272522, -1.1985055208206177 ], [ -0.07957138866186142, -0.42337271571159363, -0.49350765347480774 ], [ 0.3325590193271637, 0.06487298756837845, -0.7852869629859924 ], [ 0.5104955434799194, -0.3182563781738281, 0.033585481345653534 ], [ -0.8126471042633057, -0.7383508682250977, -1.3327852487564087 ], [ 0.35758543014526367, -0.2384195625782013, 0.30707883834838867 ], [ 0.22052058577537537, 0.9663042426109314, -1.0772432088851929 ], [ -0.19334350526332855, 0.080070361495018, 0.2107999622821808 ], [ -0.728783905506134, 0.6311792731285095, 0.22950710356235504 ], [ 0.2737269997596741, 0.30405017733573914, 0.6746604442596436 ], [ -1.0653334856033325, 0.38302281498908997, 0.0027548600919544697 ], [ -0.29878294467926025, -0.35792073607444763, 0.8821397423744202 ], [ 0.5289137363433838, -0.05158092826604843, 0.15212273597717285 ], [ -0.31894025206565857, -0.18363402783870697, 1.3547344207763672 ], [ 1.0076375007629395, -0.6622322797775269, 0.37590092420578003 ], [ 0.2340325564146042, 0.37383630871772766, 0.6638405919075012 ] ]
[ [ 30.078960418701172, 8.305459022521973, -0.0482649989426136 ], [ 8.305459022521973, 30.1065731048584, -0.4298439919948578 ], [ -0.0482649989426136, -0.4298439919948578, 22.167186737060547 ] ]
true
null
null
null
null
null
1.72681
0.954145
null
CO_8475988262344116972990262
8475988262344116972990262364382538499275522246257676599758883211945679652373042147668933103309861064803224343946433723491148107241399898249439402129185090
8866253952840068282943768787241884932187293726411334512349514388846625103101147387054839478969626444229984271178336684555640030830522499136325244237973974
[ [ 8.289015769958496, 0, 0 ], [ 0, 8.289015769958496, 0 ], [ 0, 0, 10.775720596313477 ] ]
[ [ 7.503306865692139, 1.2518210411071777, 0.3817000091075897 ], [ 0.2817249894142151, 6.662625789642334, 2.483412027359009 ], [ 1.2996770143508911, 2.9989709854125977, 0.5540729761123657 ], [ 7.271121978759766, 2.9732069969177246, 3.2295680046081543 ], [ 5.656632900238037, 7.61958122253418, 0.33281999826431274 ], [ 5.721834182739258, 8.220511436462402, 4.286776065826416 ], [ 3.070235013961792, 5.063975811004639, 0.4094040095806122 ], [ 3.015692949295044, 4.910737991333008, 4.438533782958984 ], [ 1.5148340463638306, 1.4719460010528564, 3.542720079421997 ], [ 1.2102890014648438, 7.594812870025635, 5.849762916564941 ], [ 3.188771963119507, 7.5667829513549805, 2.1488029956817627 ], [ 3.4224090576171875, 1.7135850191116333, 6.0425310134887695 ], [ 4.292627811431885, 2.3030059337615967, 2.106400966644287 ], [ 5.708893775939941, 3.394974946975708, 5.935758113861084 ], [ 5.655827045440674, 5.311551094055176, 2.310961961746216 ], [ 7.498250961303711, 5.543054103851318, 5.680890083312988 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter3_4_mp-684663_elastic_B222_dist03_4_105_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5116/MD_4078305070143412340585116.json
null
{"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4445786730791745566968722
4445786730791745566968722539894643278464172366595557835960512622739471204304451016484672779278449957320648897441783684023095776558428368967901470948462284
2025-04-16T18:33:43
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-22.284107
[ [ -0.0073510101065039635, 0.01148098986595869, 0.02438211999833584 ], [ -0.023617630824446678, 0.022860029712319374, -0.001546549960039556 ], [ 0.29589560627937317, -0.01153280958533287, -0.0070663997903466225 ], [ -0.16814641654491425, -0.02293521910905838, 0.004287189804017544 ], [ -0.01629650965332985, 0.018532540649175644, 0.008928130380809307 ], [ -0.024596620351076126, -0.027366729453206062, 0.0012503500329330564 ], [ -0.281270295381546, -0.020888470113277435, 0.0062032099813222885 ], [ 0.2157575488090515, 0.025349240750074387, -0.005975250154733658 ], [ 0.2460276484489441, -0.0006216000183485448, 0.014044109731912613 ], [ 0.35911470651626587, 0.053870830684900284, -0.019712509587407112 ], [ 0.13781483471393585, 0.007097229827195406, 0.0076509201899170876 ], [ -0.41642850637435913, -0.05701775103807449, -0.007121529895812273 ], [ -0.2314319908618927, 0.0020638599526137114, -0.0076402099803090096 ], [ -0.35152962803840637, 0.05022289976477623, 0.008612750098109245 ], [ -0.15271469950675964, -0.0030980799347162247, -0.007179480046033859 ], [ 0.41912952065467834, -0.04744819924235344, -0.01964217983186245 ] ]
[ [ 9.477312088012695, -0.10096800327301025, 0.01019699964672327 ], [ -0.10096800327301025, -4.715002059936523, 0.009802999906241894 ], [ 0.010196000337600708, 0.009802999906241894, 1.3829319477081299 ] ]
true
null
null
null
null
null
0.422264
0.213746
null
CO_7865800721372863890188618
7865800721372863890188618443657485017691287407681242191864348465325527752442281198362222021917213594698851004639393059989145089434681314479872402219904013
4607877939898157557825886838681870135018517554905929044167745904520691049973314780552199838935717734663495293349740608681295838108117952368684698192395949
[ [ 5.966651916503906, 0, 0 ], [ 0, 7.517283916473389, 0 ], [ -4.977817058563232, 0, 16.592723846435547 ] ]
[ [ 0.9891189932823181, 0.036371998488903046, 16.562381744384766 ], [ 0.05119600147008896, 7.487090110778809, 8.294455528259277 ], [ 5.913099765777588, 3.823625087738037, 0.028730999678373337 ], [ -0.011358000338077545, 3.794528007507324, 8.31733226776123 ], [ -1.9786380529403687, 7.490580081939697, 16.575727462768555 ], [ 3.023845911026001, 0.0459429994225502, 8.270588874816895 ], [ 2.9977149963378906, 3.7812089920043945, 0.002520000096410513 ], [ 2.924247980117798, 3.7239060401916504, 8.317364692687988 ], [ 1.4465850591659546, 1.8674190044403076, 4.137936115264893 ], [ 1.455786943435669, 1.7679100036621094, 12.448501586914062 ], [ 1.479248046875, 5.6144938468933105, 4.170866012573242 ], [ 1.535984992980957, 5.668643951416016, 12.436444282531738 ], [ 4.4985527992248535, 1.8420820236206055, 4.112946033477783 ], [ -1.4661600589752197, 1.8627680540084839, 12.439628601074219 ], [ 4.513239860534668, 5.610894203186035, 4.1340460777282715 ], [ -1.5281870365142822, 5.720808982849121, 12.492319107055664 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_11_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4450808154519868912750576
4450808154519868912750576219468101159803236048579057833127194774927309435001548664871444487551637965017458126765722663366205180483048179293180169909429331
2025-04-17T17:45:49
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-22.254431
[ [ -0.07533275336027145, -0.0242181196808815, 0.14083026349544525 ], [ -0.17478637397289276, 0.2891015112400055, 0.002431209897622466 ], [ 0.35064610838890076, -0.1868438571691513, -0.12110991030931473 ], [ -0.010270689614117146, -0.28262123465538025, -0.04748411849141121 ], [ -0.03529530018568039, 0.27329370379447937, 0.06773880124092102 ], [ -0.10615655779838562, -0.36329829692840576, 0.10796274989843369 ], [ -0.2543250024318695, -0.08170668035745621, 0.025296799838542938 ], [ 0.2896132171154022, 0.34876325726509094, -0.0717136487364769 ], [ 0.3289065957069397, -0.09659598767757416, 0.011397269554436207 ], [ 0.2813856899738312, 0.5492420196533203, -0.0486903116106987 ], [ 0.10098990797996521, 0.05203336104750633, -0.11080358177423477 ], [ -0.3209676742553711, -0.28993627429008484, 0.06810641288757324 ], [ -0.24281257390975952, 0.10476525127887726, 0.08695148676633835 ], [ -0.2340918779373169, 0.15871581435203552, 0.05823671817779541 ], [ -0.1912183314561844, -0.03974601998925209, 0.03613058850169182 ], [ 0.29383885860443115, -0.4112968444824219, -0.2049868255853653 ] ]
[ [ 0.4502680003643036, -0.009695000015199184, 0.049674998968839645 ], [ -0.009695000015199184, 0.4786849915981293, -0.04761600121855736 ], [ 0.049674998968839645, -0.04761600121855736, 1.246222972869873 ] ]
true
null
null
null
null
null
0.619044
0.342248
null
CO_5465924366621873270398256
5465924366621873270398256430596733880862002378640228834220358751111026177373461082684913612333212243890339693974826582167651508434518964792383818151567172
6090603327003727121641768580336045671048383351690963029034208925328356732980203977415398102239674270507909940658334400080954549775442931347586515499962789
[ [ 6.469823837280273, 0, 0 ], [ 0, 6.469823837280273, 0 ], [ -5.117770195007324, 0, 17.059232711791992 ] ]
[ [ 1.3710559606552124, 0.16517700254917145, 16.977645874023438 ], [ 0.1536100059747696, 6.447009086608887, 8.516288757324219 ], [ 6.36214017868042, 3.424164056777954, 0.1138409972190857 ], [ -0.0865970030426979, 3.2825100421905518, 8.614043235778809 ], [ -1.865859031677246, 6.459041118621826, 17.009246826171875 ], [ 3.379638910293579, 0.06585899740457535, 8.440564155578613 ], [ 3.2046220302581787, 3.269068956375122, 0.039204999804496765 ], [ 3.10746693611145, 3.2089850902557373, 8.602362632751465 ], [ 1.5459239482879639, 1.5528980493545532, 4.228483200073242 ], [ 1.5692230463027954, 1.4318729639053345, 12.773106575012207 ], [ 1.6391550302505493, 4.769359111785889, 4.345630168914795 ], [ 1.6727659702301025, 4.7807841300964355, 12.76333999633789 ], [ 4.855607032775879, 1.4885799884796143, 4.128424167633057 ], [ -1.6028109788894653, 1.6792500019073486, 12.773123741149902 ], [ 4.914025783538818, 4.741044998168945, 4.214300155639648 ], [ -1.6365619897842407, 4.992988109588623, 12.934248924255371 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_3_mp-601148_elastic_B222_dist03_11_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2193/MD_1280003686627844399572193.json
null
{"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4449400866726475826777850
4449400866726475826777850236587915026055052471987006782865458449457450061105779857145379001905752843625910261281939076957192800856840864757485245701506493
2025-04-16T18:12:11
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-21.889675
[ [ 0.006584540009498596, 0.13132363557815552, 0.0009278099751099944 ], [ -0.006852009799331427, 0.1420288383960724, 0.00019211000471841544 ], [ 0.04324252903461456, -0.1661539226770401, -0.0006020099972374737 ], [ -0.02777240052819252, -0.15315775573253632, 0.00025755001115612686 ], [ -0.00787885021418333, 0.15325817465782166, -0.000024139999368344434 ], [ 0.0029455700423568487, 0.14175860583782196, -0.000013799999578623101 ], [ -0.041856780648231506, -0.1446814388036728, -0.001025230041705072 ], [ 0.03200247138738632, -0.1563861221075058, -0.0006991300033405423 ], [ 0.04195636883378029, 0.15206564962863922, 0.0016317799454554915 ], [ 0.04264061897993088, 0.169940784573555, -0.0007522300002165139 ], [ 0.030070539563894272, -0.1450245976448059, 0.0008389599970541894 ], [ -0.05696098133921623, -0.12755213677883148, -0.0005656100111082196 ], [ -0.040898628532886505, 0.1576015055179596, -0.0007818199810571969 ], [ -0.042378999292850494, 0.14188453555107117, 0.0012916199630126357 ], [ -0.031233269721269608, -0.13872471451759338, -0.0006369500188156962 ], [ 0.05652283877134323, -0.1581539809703827, -0.00003265000123064965 ] ]
[ [ 4.223331928253174, 0.014627000316977501, 0.000914999982342124 ], [ 0.014627000316977501, -4.742143154144287, -0.008353999815881252 ], [ 0.000914999982342124, -0.00835500005632639, 0.7115169763565063 ] ]
true
null
null
null
null
null
0.17521
0.153022
null
CO_1193068118357505426251861
11930681183575054262518611096611424971262126162036354672644187047122576701031846231227569349017540420976685258822628855928256489244702302392282674502236495
7640079088873071329774306921915138033511779243341567899842277434505249359119489376811725784206053923088357673327169006323965869270199294736679796580755739
[ [ 5.966651916503906, 0, 0 ], [ 0, 9.772468566894531, 0 ], [ 0, 0, 16.592723846435547 ] ]
[ [ 0.00005400000009103678, 0.004879999905824661, 16.588825225830078 ], [ 0.006541000213474035, 9.768861770629883, 8.296120643615723 ], [ 5.959552764892578, 3.766648054122925, 0.003662999952211976 ], [ 5.965356826782227, 3.762953996658325, 8.299032211303711 ], [ 2.985353946685791, 9.769316673278809, 16.59054183959961 ], [ 2.988523006439209, 0.006140999961644411, 8.293074607849121 ], [ 2.9854230880737305, 3.7612578868865967, 0.00030499999411404133 ], [ 2.975598096847534, 3.7539069652557373, 8.29904556274414 ], [ 1.4856959581375122, 1.878085970878601, 4.14686393737793 ], [ 1.4867420196533203, 1.86536705493927, 12.445074081420898 ], [ 1.4899630546569824, 5.634703159332275, 4.151066780090332 ], [ 1.4977099895477295, 5.641668796539307, 12.44351863861084 ], [ 4.4781999588012695, 1.8748559951782227, 4.143692970275879 ], [ 4.478576183319092, 1.8774440288543701, 12.443916320800781 ], [ 4.479996204376221, 5.634255886077881, 4.146382808685303 ], [ 4.4699320793151855, 5.648294925689697, 12.450665473937988 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_1_mp-639751_elastic_B222_dist03_2_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6767/MD_6949183642639005157256767.json
null
{"materials-project-id": "mp-639751", "temperature": 105, "hash": "6949183642639005157256767329308332964160605370861819996176187384208981355638967817217821492438917960130227014552963596785783367282904641174301315014523202", "id": "MD_6949183642639005157256767"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4466592236944691973394561
4466592236944691973394561076330257446812288951141193903068883131009151990621662151650749803193573364213207997985990892217287769655905406236818671911725265
2025-04-16T18:45:06
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
481.232117
[ [ 40.73941421508789, 0.08516112715005875, -49.14204406738281 ], [ -0.8124850988388062, -0.00020191000658087432, -0.2155667096376419 ], [ 40.74193572998047, 0.1127512976527214, -49.181427001953125 ], [ -0.8104745149612427, 0.00000311000007968687, -0.21543148159980774 ], [ 40.72860336303711, -0.05709050968289375, -49.07939147949219 ], [ -0.8100131154060364, -0.000008300000445160549, -0.21587114036083221 ], [ 40.80487060546875, -0.02049976959824562, -49.10566329956055 ], [ -0.8079367876052856, -0.0002936400123871863, -0.21694645285606384 ], [ 0.8097415566444397, 0.0001389399985782802, 0.21418264508247375 ], [ -40.681602478027344, -0.1342734545469284, 49.13182830810547 ], [ 0.8092278838157654, 0.00021008000476285815, 0.2129092961549759 ], [ -40.80436325073242, 0.019465560093522072, 49.15985107421875 ], [ 0.8093392848968506, 0.000024819999453029595, 0.21449166536331177 ], [ -40.799835205078125, -0.02307949960231781, 49.15594482421875 ], [ 0.8080149292945862, -0.00003534999996190891, 0.21812641620635986 ], [ -40.735069274902344, 0.07850904017686844, 49.08793258666992 ], [ -4.306993007659912, 0.005915170069783926, 7.071507453918457 ], [ 20.278507232666016, -0.1732187271118164, -7.28867244720459 ], [ -4.2561798095703125, -0.006305740214884281, 7.039048671722412 ], [ 20.273088455200195, -0.16664092242717743, -7.191535472869873 ], [ -4.271295070648193, -0.0000016799999684735667, 7.032532215118408 ], [ 20.21812629699707, 0.021816210821270943, -7.239596366882324 ], [ -4.2988362312316895, -0.010916199535131454, 7.061474800109863 ], [ 20.15345001220703, 0.05335550010204315, -7.384284973144531 ], [ -20.24867057800293, 0.15571223199367523, 7.186233043670654 ], [ 4.279158592224121, 0.0003652299928944558, -7.035868167877197 ], [ -20.185546875, -0.04682435095310211, 7.34960412979126 ], [ 4.27341365814209, -0.0058297100476920605, -7.042231559753418 ], [ -20.235239028930664, 0.11345741152763367, 7.261825084686279 ], [ 4.302737236022949, 0.005635110195726156, -7.05072021484375 ], [ -20.254093170166016, -0.008447850123047829, 7.253637790679932 ], [ 4.288046360015869, 0.0013701700372621417, -7.044618606567383 ], [ 40.80498123168945, 0.12669987976551056, -49.13058853149414 ], [ -0.8102796673774719, 0.000013619999663205817, -0.21397262811660767 ], [ 40.83346176147461, 0.01613773964345455, -49.174171447753906 ], [ -0.8100526928901672, 0.00006648999988101423, -0.21554656326770782 ], [ 40.78865432739258, -0.026072440668940544, -49.10192108154297 ], [ -0.8101961016654968, 0.00003961000038543716, -0.21627330780029297 ], [ 40.73204040527344, 0.01393324974924326, -49.06840133666992 ], [ -0.8107569813728333, -0.000030080000215093605, -0.20940491557121277 ], [ 0.8091177344322205, 0.00005234999844105914, 0.21647773683071136 ], [ -40.8138313293457, -0.09353700280189514, 49.135841369628906 ], [ 0.8120799660682678, -0.00017256999853998423, 0.21082791686058044 ], [ -40.785133361816406, -0.010669820010662079, 49.16142654418945 ], [ 0.8102460503578186, -0.000052999999752501026, 0.21380673348903656 ], [ -40.753875732421875, 0.05968739092350006, 49.102821350097656 ], [ 0.8081730604171753, 0.00003518000085023232, 0.2132372260093689 ], [ -40.7045783996582, 0.09109572321176529, 49.09477996826172 ], [ -4.291123390197754, -0.001230960013344884, 7.047176361083984 ], [ 20.172883987426758, -0.2741324305534363, -7.3827643394470215 ], [ -4.298384189605713, -0.008706719614565372, 7.0544233322143555 ], [ 20.222749710083008, 0.029760809615254402, -7.314576148986816 ], [ -4.277211666107178, 0.0011059700045734644, 7.060286521911621 ], [ 20.119516372680664, 0.0953458920121193, -7.3499016761779785 ], [ -4.280159950256348, 0.0015046399785205722, 7.034224987030029 ], [ 20.174108505249023, -0.0037476399447768927, -7.244533538818359 ], [ -20.184228897094727, 0.246637761592865, 7.400668621063232 ], [ 4.2936811447143555, -0.0019593900069594383, -7.056418418884277 ], [ -20.287429809570312, -0.0287830401211977, 7.339953422546387 ], [ 4.311718463897705, -0.0029955499339848757, -7.0660014152526855 ], [ -20.18315315246582, -0.1268160045146942, 7.340494155883789 ], [ 4.324328899383545, -0.005936650093644857, -7.065522193908691 ], [ -20.211471557617188, -0.09106007218360901, 7.234498023986816 ], [ 4.2932448387146, -0.00644710985943675, -7.050329685211182 ] ]
[ [ 1965.4932861328125, 0.0701880007982254, -1656.3779296875 ], [ 0.0701880007982254, 0.3567099869251251, -0.1457280069589615 ], [ -1656.3779296875, -0.1457349956035614, 2062.966796875 ] ]
true
null
null
null
null
null
63.917689
23.604733
null
CO_1209207979069717998230600
12092079790697179982306002643981912182944323510350402625332987744242075497012067525841343642286553336054370254809736309914092800275975666995752007734039699
2130168539022973190097176681856876787876309428697447194650324455069793042456798206299805782928182536288177887844555995777594660444950390647441995455384312
[ [ 9.206664085388184, 0, 0 ], [ 0, 18.28170394897461, 0 ], [ 0, 0, 13.765471458435059 ] ]
[ [ 1.7798689603805542, 0.0007140000234358013, 0.960457980632782 ], [ 1.569808006286621, 18.28129005432129, 11.035799026489258 ], [ 1.7795050144195557, 9.142027854919434, 0.960673987865448 ], [ 1.5689799785614014, 9.141339302062988, 11.036107063293457 ], [ 6.383540153503418, 18.281187057495117, 0.9606689810752869 ], [ 6.17299222946167, 0.0006230000290088356, 11.035473823547363 ], [ 6.383803844451904, 9.141105651855469, 0.9607899785041809 ], [ 6.171620845794678, 9.140376091003418, 11.03610610961914 ], [ 3.033708095550537, 18.28154182434082, 8.629012107849121 ], [ 2.822922945022583, 18.279827117919922, 4.9389519691467285 ], [ 3.034158945083618, 9.140531539916992, 8.6294584274292 ], [ 2.82377290725708, 9.141311645507812, 4.938907146453857 ], [ 7.6380181312561035, 18.281198501586914, 8.628676414489746 ], [ 7.42685604095459, 18.28141975402832, 4.938913822174072 ], [ 7.638205051422119, 9.140483856201172, 8.628969192504883 ], [ 7.426290035247803, 9.142187118530273, 4.939209938049316 ], [ 0.7277669906616211, 18.281309127807617, 6.13084077835083 ], [ 0.6209930181503296, 18.280410766601562, 2.3413310050964355 ], [ 0.7268739938735962, 9.14038372039795, 6.132359981536865 ], [ 0.6213449835777283, 9.139532089233398, 2.3420050144195557 ], [ 5.330259799957275, 18.281396865844727, 6.13234281539917 ], [ 5.223657131195068, 0.000645000021904707, 2.340817928314209 ], [ 5.331035137176514, 9.140191078186035, 6.132162094116211 ], [ 5.22337007522583, 9.14159107208252, 2.3401849269866943 ], [ 3.981506109237671, 0.0011360000353306532, 3.5578360557556152 ], [ 3.8759219646453857, 0.0005000000237487257, 13.531867027282715 ], [ 3.983182907104492, 9.141003608703613, 3.5587010383605957 ], [ 3.875854015350342, 9.141082763671875, 13.532574653625488 ], [ 8.586250305175781, 0.00028300000121816993, 3.558698892593384 ], [ 8.478751182556152, 0.00021800000104121864, 13.53293228149414 ], [ 8.585967063903809, 9.140582084655762, 3.5589349269866943 ], [ 8.47929859161377, 9.141152381896973, 13.532526016235352 ], [ 4.082068920135498, 4.571857929229736, 0.9608229994773865 ], [ 3.870349884033203, 4.570528984069824, 11.035331726074219 ], [ 4.081913948059082, 13.712238311767578, 0.9612560272216797 ], [ 3.87095308303833, 13.710409164428711, 11.036092758178711 ], [ 8.685332298278809, 4.570181846618652, 0.9611870050430298 ], [ 8.474372863769531, 4.570818901062012, 11.036197662353516 ], [ 8.686050415039062, 13.71116828918457, 0.9608849883079529 ], [ 8.473651885986328, 13.710468292236328, 11.035499572753906 ], [ 0.732446014881134, 4.5709052085876465, 8.628629684448242 ], [ 0.5217120051383972, 4.569624900817871, 4.938088893890381 ], [ 0.731673002243042, 13.711057662963867, 8.63003158569336 ], [ 0.5218610167503357, 13.711060523986816, 4.93855094909668 ], [ 5.337021827697754, 4.5705060958862305, 8.629223823547363 ], [ 5.125086784362793, 4.570887088775635, 4.9396820068359375 ], [ 5.336239814758301, 13.711464881896973, 8.629694938659668 ], [ 5.124563217163086, 13.712759017944336, 4.938704013824463 ], [ 3.029068946838379, 4.570792198181152, 6.13286018371582 ], [ 2.9218809604644775, 4.569056987762451, 2.3401939868927 ], [ 3.029330015182495, 13.710789680480957, 6.132018089294434 ], [ 2.92207407951355, 13.71202278137207, 2.3408050537109375 ], [ 7.632699966430664, 4.570032119750977, 6.1315460205078125 ], [ 7.524961948394775, 4.5707688331604, 2.340698003768921 ], [ 7.632431983947754, 13.711652755737305, 6.132442951202393 ], [ 7.52579402923584, 13.710909843444824, 2.3407020568847656 ], [ 1.6817840337753296, 4.571785926818848, 3.5585360527038574 ], [ 1.5739929676055908, 4.569897174835205, 13.532676696777344 ], [ 1.6810400485992432, 13.711313247680664, 3.5581650733947754 ], [ 1.5741000175476074, 13.711188316345215, 13.53297233581543 ], [ 6.284615993499756, 4.569559097290039, 3.5593008995056152 ], [ 6.1765899658203125, 4.570487976074219, 13.532934188842773 ], [ 6.283901214599609, 13.710801124572754, 3.5580599308013916 ], [ 6.177532196044922, 13.710653305053711, 13.533041954040527 ] ]
[ true, true, true ]
I64
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
64
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_0_mp-23153_elastic_B222_dist03_5_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2734/MD_3571143252367592943292734.json
null
{"materials-project-id": "mp-23153", "temperature": 420, "hash": "3571143252367592943292734308767478741631058341465699072692346118474668104552841293857544432576409953248442026102484375624596587164967844387116473887586712", "id": "MD_3571143252367592943292734"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4467781039390028578626731
446778103939002857862673194478090722969733147063569457535656025187259314374313730819020021647839567828479475878790809988822424632139547186240768261897330
2025-04-16T18:26:36
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-82.309723
[ [ 0.20946258306503296, 0.107956662774086, 0.02622755989432335 ], [ 0.20940712094306946, 0.10804980248212814, 0.026123100891709328 ], [ 0.20943859219551086, 0.10797078907489777, 0.026232920587062836 ], [ 0.2093612551689148, 0.10807711631059647, 0.026105249300599098 ], [ -0.6942906975746155, 0.2255094200372696, 0.13353979587554932 ], [ -0.69427090883255, 0.22550086677074432, 0.1334533840417862 ], [ -0.6942946910858154, 0.22551068663597107, 0.13354575634002686 ], [ -0.6942586302757263, 0.22550317645072937, 0.13347327709197998 ], [ 0.6943151354789734, -0.22560124099254608, -0.1334453523159027 ], [ 0.6943988800048828, -0.2256121039390564, -0.13350911438465118 ], [ 0.6942994594573975, -0.2255985289812088, -0.13346008956432343 ], [ 0.6944029331207275, -0.2256106734275818, -0.13351181149482727 ], [ -0.2092931866645813, -0.10822255164384842, -0.026123709976673126 ], [ -0.20934820175170898, -0.10816048085689545, -0.0261867493391037 ], [ -0.20931006968021393, -0.10820742696523666, -0.02611728012561798 ], [ -0.20938393473625183, -0.10813633352518082, -0.026201050728559494 ], [ 0.18355658650398254, 0.07119497656822205, 0.0707019567489624 ], [ 0.18355321884155273, 0.07117767632007599, 0.0706310123205185 ], [ 0.18349908292293549, 0.0712471604347229, 0.07072854042053223 ], [ 0.1835499107837677, 0.07116860896348953, 0.07062145322561264 ], [ 0.19904665648937225, 0.06823422759771347, 0.5673062205314636 ], [ 0.19901418685913086, 0.06824389845132828, 0.5672159194946289 ], [ 0.19904369115829468, 0.06823523342609406, 0.5673126578330994 ], [ 0.19902564585208893, 0.06824234127998352, 0.5672132968902588 ], [ -0.1989550143480301, -0.06839291751384735, -0.567283570766449 ], [ -0.19892722368240356, -0.06838963180780411, -0.5672404170036316 ], [ -0.19895684719085693, -0.06839220225811005, -0.5672769546508789 ], [ -0.19891948997974396, -0.0683920681476593, -0.5672465562820435 ], [ -0.18346355855464935, -0.07127343863248825, -0.07071401178836823 ], [ -0.183452770113945, -0.07128158956766129, -0.07074598968029022 ], [ -0.18347810208797455, -0.07125900685787201, -0.07070446759462357 ], [ -0.1834106147289276, -0.07132571935653687, -0.07076579332351685 ], [ -0.19901125133037567, -0.06838875263929367, 0.5673630237579346 ], [ -0.1989532709121704, -0.06838435679674149, 0.5672692060470581 ], [ -0.19901694357395172, -0.06838417798280716, 0.5673642158508301 ], [ -0.19894976913928986, -0.06838904321193695, 0.5672683119773865 ], [ -0.18357737362384796, -0.07119739055633545, 0.07071004807949066 ], [ -0.18347884714603424, -0.07127445191144943, 0.07072538882493973 ], [ -0.18355849385261536, -0.0712103396654129, 0.07072146236896515 ], [ -0.1834363490343094, -0.07131890207529068, 0.07073692977428436 ], [ 0.1834884136915207, 0.07125549763441086, -0.07068730890750885 ], [ 0.1835959106683731, 0.07118024677038193, -0.07068605720996857 ], [ 0.18348075449466705, 0.0712621733546257, -0.07069884985685349 ], [ 0.1835695505142212, 0.07121174782514572, -0.07069554924964905 ], [ 0.1990503966808319, 0.06823696941137314, -0.5672951340675354 ], [ 0.19910083711147308, 0.06823839247226715, -0.5673603415489197 ], [ 0.1990450918674469, 0.0682297870516777, -0.5672905445098877 ], [ 0.19909483194351196, 0.06824088841676712, -0.5673650503158569 ], [ 0.6943100094795227, -0.22560188174247742, 0.13348907232284546 ], [ 0.6942914128303528, -0.22559981048107147, 0.13334253430366516 ], [ 0.6943026185035706, -0.22560350596904755, 0.13349491357803345 ], [ 0.6942914724349976, -0.22560524940490723, 0.13336293399333954 ], [ -0.20938362181186676, -0.10816124081611633, 0.026155540719628334 ], [ -0.2094251960515976, -0.10814634710550308, 0.026061780750751495 ], [ -0.20931406319141388, -0.10821074992418289, 0.026145879179239273 ], [ -0.20942538976669312, -0.10814584046602249, 0.02605861984193325 ], [ 0.20939970016479492, 0.1080319732427597, -0.026110060513019562 ], [ 0.20936588943004608, 0.10808976739645004, -0.026074759662151337 ], [ 0.2093886286020279, 0.10804075747728348, -0.026104219257831573 ], [ 0.20942386984825134, 0.10804679244756699, -0.026077739894390106 ], [ -0.6942634582519531, 0.22550621628761292, -0.13342125713825226 ], [ -0.6942392587661743, 0.22551828622817993, -0.13342632353305817 ], [ -0.6942552924156189, 0.22549918293952942, -0.1334204375743866 ], [ -0.694235622882843, 0.2255125194787979, -0.13344065845012665 ] ]
[ [ 32.965248107910156, -11.360196113586426, -0.00076299998909235 ], [ -11.360198020935059, 4.507779121398926, -0.00013000000035390258 ], [ -0.0007660000119358301, -0.00013099999341648072, 24.572980880737305 ] ]
true
null
null
null
null
null
0.742241
0.448355
null
CO_9518703025773558760791935
9518703025773558760791935231687449313660881781235958948973085622515107386877914789544870182704033360883902086863625591854725645458082623062715504715167936
5513011164945187687716672398021722412061606633152939056217208280602906612963438881073411943788638070943283051807021080107536776672593216574212916852475628
[ [ 9.206664085388184, 2.7619988918304443, 0 ], [ 0, 18.28170394897461, 0 ], [ 0, 0, 19.66495704650879 ] ]
[ [ 1.5703530311584473, 18.28170394897461, 1.2039079666137695 ], [ 1.5703530311584473, 18.28170394897461, 11.036407470703125 ], [ 1.5703530311584473, 9.140851974487305, 1.2039079666137695 ], [ 1.5703530311584473, 9.140851974487305, 11.036407470703125 ], [ 6.173676013946533, 18.28170394897461, 1.2039079666137695 ], [ 6.173676013946533, 18.28170394897461, 11.036407470703125 ], [ 6.173676013946533, 9.140851974487305, 1.2039079666137695 ], [ 6.173676013946533, 9.140851974487305, 11.036407470703125 ], [ 3.0329790115356445, 18.28170394897461, 8.628570556640625 ], [ 3.0329790115356445, 18.28170394897461, 18.461050033569336 ], [ 3.0329790115356445, 9.140851974487305, 8.628570556640625 ], [ 3.0329790115356445, 9.140851974487305, 18.461050033569336 ], [ 7.636311054229736, 18.28170394897461, 8.628570556640625 ], [ 7.636311054229736, 18.28170394897461, 18.461050033569336 ], [ 7.636311054229736, 9.140851974487305, 8.628570556640625 ], [ 7.636311054229736, 9.140851974487305, 18.461050033569336 ], [ 0.7313219904899597, 18.28170394897461, 6.120148181915283 ], [ 0.7313219904899597, 18.28170394897461, 15.95264720916748 ], [ 0.7313219904899597, 9.140851974487305, 6.120148181915283 ], [ 0.7313219904899597, 9.140851974487305, 15.95264720916748 ], [ 5.334644794464111, 18.28170394897461, 6.120148181915283 ], [ 5.334644794464111, 18.28170394897461, 15.95264720916748 ], [ 5.334644794464111, 9.140851974487305, 6.120148181915283 ], [ 5.334644794464111, 9.140851974487305, 15.95264720916748 ], [ 3.872019052505493, 18.28170394897461, 3.712311029434204 ], [ 3.872019052505493, 18.28170394897461, 13.544790267944336 ], [ 3.872019052505493, 9.140851974487305, 3.712311029434204 ], [ 3.872019052505493, 9.140851974487305, 13.544790267944336 ], [ 8.475341796875, 18.28170394897461, 3.712311029434204 ], [ 8.475341796875, 18.28170394897461, 13.544790267944336 ], [ 8.475341796875, 9.140851974487305, 3.712311029434204 ], [ 8.475341796875, 9.140851974487305, 13.544790267944336 ], [ 3.872019052505493, 4.570425987243652, 1.2039079666137695 ], [ 3.872019052505493, 4.570425987243652, 11.036407470703125 ], [ 3.872019052505493, 13.711277961730957, 1.2039079666137695 ], [ 3.872019052505493, 13.711277961730957, 11.036407470703125 ], [ 8.475341796875, 4.570425987243652, 1.2039079666137695 ], [ 8.475341796875, 4.570425987243652, 11.036407470703125 ], [ 8.475341796875, 13.711277961730957, 1.2039079666137695 ], [ 8.475341796875, 13.711277961730957, 11.036407470703125 ], [ 0.7313219904899597, 4.570425987243652, 8.628570556640625 ], [ 0.7313219904899597, 4.570425987243652, 18.461050033569336 ], [ 0.7313219904899597, 13.711277961730957, 8.628570556640625 ], [ 0.7313219904899597, 13.711277961730957, 18.461050033569336 ], [ 5.334644794464111, 4.570425987243652, 8.628570556640625 ], [ 5.334644794464111, 4.570425987243652, 18.461050033569336 ], [ 5.334644794464111, 13.711277961730957, 8.628570556640625 ], [ 5.334644794464111, 13.711277961730957, 18.461050033569336 ], [ 3.0329790115356445, 4.570425987243652, 6.120148181915283 ], [ 3.0329790115356445, 4.570425987243652, 15.95264720916748 ], [ 3.0329790115356445, 13.711277961730957, 6.120148181915283 ], [ 3.0329790115356445, 13.711277961730957, 15.95264720916748 ], [ 7.636311054229736, 4.570425987243652, 6.120148181915283 ], [ 7.636311054229736, 4.570425987243652, 15.95264720916748 ], [ 7.636311054229736, 13.711277961730957, 6.120148181915283 ], [ 7.636311054229736, 13.711277961730957, 15.95264720916748 ], [ 1.5703530311584473, 4.570425987243652, 3.712311029434204 ], [ 1.5703530311584473, 4.570425987243652, 13.544790267944336 ], [ 1.5703530311584473, 13.711277961730957, 3.712311029434204 ], [ 1.5703530311584473, 13.711277961730957, 13.544790267944336 ], [ 6.173676013946533, 4.570425987243652, 3.712311029434204 ], [ 6.173676013946533, 4.570425987243652, 13.544790267944336 ], [ 6.173676013946533, 13.711277961730957, 3.712311029434204 ], [ 6.173676013946533, 13.711277961730957, 13.544790267944336 ] ]
[ true, true, true ]
I64
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
64
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_0_mp-23153_elastic_B222_dist03_6_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1447/MD_4296587622033974276681447.json
null
{"materials-project-id": "mp-23153", "hash": "4296587622033974276681447691913973803644278828475557813089295518527632618355450076702930904731826064635258139944650056751491135668844860087896057758803412", "id": "MD_4296587622033974276681447"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4463257116877233978986684
4463257116877233978986684199701684526937112521116846768469253944196377822509970099585699015627138447994617118146727652692789956505543789271783409541367088
2025-04-16T20:42:25
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-17.522369
[ [ 0.4354137182235718, -0.09962528198957443, 0.7390206456184387 ], [ 0.0030212500132620335, -0.0400116890668869, 0.1671299934387207 ], [ 0.22693315148353577, -0.22297276556491852, 0.3606725335121155 ], [ 0.08881720900535583, -0.1072460412979126, 0.38432586193084717 ], [ 0.381390780210495, 0.10055924952030182, 0.8016420602798462 ], [ 0.1802477240562439, -0.1535852551460266, 0.13758805394172668 ], [ 0.2431887537240982, -0.16216270625591278, 0.6058830618858337 ], [ 0.23686431348323822, 0.002805470023304224, 0.29240652918815613 ], [ -0.04667314887046814, 0.00480700982734561, -0.3334936499595642 ], [ -0.33568075299263, 0.49226173758506775, -0.5723099112510681 ], [ -0.013979650102555752, 0.12754544615745544, -0.24660512804985046 ], [ -0.2915930151939392, -0.20903286337852478, -0.5234374403953552 ], [ -0.2059445083141327, 0.081375852227211, -0.2520773112773895 ], [ -0.3219060003757477, 0.26959142088890076, -0.618023157119751 ], [ -0.2279941737651825, 0.137398824095726, -0.1316596418619156 ], [ -0.35186684131622314, -0.2217833548784256, -0.8112242817878723 ] ]
[ [ 3.6858909130096436, -0.12535899877548218, -3.831796884536743 ], [ -0.12535899877548218, 12.880101203918457, 0.4496360123157501 ], [ -3.831796884536743, 0.44963499903678894, 9.685037612915039 ] ]
true
null
null
null
null
null
0.911638
0.531766
null
CO_4918583375755921694714581
4918583375755921694714581151348717725664447854929140359075499739818895438767912274960804264556871101272229156576574509228476865040335020267537567001720264
12679392040620813354848891997390515192656833944082740780177118647851945218921121157133277837901314941638268593871342568451323027679741169606870920553596252
[ [ 8.289015769958496, 0, 0 ], [ 0, 8.289015769958496, 0 ], [ 2.4867050647735596, 0, 8.289015769958496 ] ]
[ [ 2.498373031616211, 0.040637001395225525, 8.278865814208984 ], [ 8.35034465789795, 8.254136085510254, 4.150944232940674 ], [ 8.234521865844727, 4.216606140136719, 0.053321000188589096 ], [ 8.281227111816406, 4.184455871582031, 4.179232120513916 ], [ 4.173328876495361, 8.259560585021973, 0.005849000066518784 ], [ 4.195487022399902, 0.05088299885392189, 4.123290061950684 ], [ 4.172728061676025, 4.168661117553711, 0.025922000408172607 ], [ 4.080573081970215, 4.104738235473633, 4.178390979766846 ], [ 2.0156021118164062, 2.0587239265441895, 2.0502700805664062 ], [ 2.017832040786743, 1.949934959411621, 6.198599815368652 ], [ 2.0539870262145996, 6.191359996795654, 2.088663101196289 ], [ 2.116684913635254, 6.2496418952941895, 6.185163974761963 ], [ 6.240756988525391, 2.0306339263916016, 2.0227580070495605 ], [ 6.238823890686035, 2.0557870864868164, 6.187802791595459 ], [ 6.256645202636719, 6.187323093414307, 2.048074960708618 ], [ 6.16093111038208, 6.309045791625977, 6.245964050292969 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_4_mp-684663_elastic_B222_dist03_10_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1424/MD_4170555091941978862451424.json
null
{"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1013842720155259234422020
10138427201552592344220205056367241820346631999146116677215526996003994602657577384219026089863772555137051730909719432076857587850838993119703271926597114
2025-04-16T17:12:12
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-21.638065
[ [ 0.34662115573883057, -0.011677379719913006, 0.014627140015363693 ], [ 0.04489495977759361, -0.07471124082803726, -0.009696690365672112 ], [ 0.19915659725666046, -0.12743109464645386, -0.029140230268239975 ], [ 0.3028843104839325, -0.011716839857399464, -0.0002107600012095645 ], [ -0.2795325815677643, 0.02840352989733219, 0.00592172984033823 ], [ 0.0057026902213692665, 0.016964750364422798, 0.012358710169792175 ], [ -0.2161913961172104, 0.10512574762105942, 0.006219820119440556 ], [ -0.3122047483921051, 0.062370870262384415, -0.002180210081860423 ], [ 0.2731762230396271, -0.07051052153110504, -0.009778959676623344 ], [ 0.1118951216340065, -0.004569049924612045, -0.0039397901855409145 ], [ 0.27194270491600037, -0.04431280121207237, -0.019596200436353683 ], [ 0.21568332612514496, 0.04476337879896164, 0.015856290236115456 ], [ -0.3079807758331299, 0.08982230722904205, 0.02127535082399845 ], [ -0.0824783593416214, 0.1844310760498047, 0.0002803599927574396 ], [ -0.28388869762420654, 0.030540689826011658, 0.026098519563674927 ], [ -0.28988826274871826, -0.21754029393196106, -0.02855614945292473 ] ]
[ [ -21.21168327331543, -0.7649800181388855, -0.009943000040948391 ], [ -0.7649800181388855, 3.2817111015319824, -0.015683000907301903 ], [ -0.009941999800503254, -0.015683000907301903, 1.97331702709198 ] ]
true
null
null
null
null
null
0.363558
0.243941
null
CO_8244784756867710998515813
8244784756867710998515813696589243274834858980898664523209511383172771983598463147692728807855969035299157729059319170961022919407947061922831160433921100
9008628934369382951167220421580462675028779896247947132959402152768938629246408970964625266644037912412408667754506669587406668036401462476484113925513281
[ [ 5.966651916503906, 1.7899960279464722, 0 ], [ 0, 7.517283916473389, 0 ], [ 0, 0, 16.592723846435547 ] ]
[ [ 0.0071020000614225864, 0.0348999984562397, 16.562456130981445 ], [ 0.05540899932384491, 7.485551834106445, 8.294410705566406 ], [ 5.916843891143799, 5.6112518310546875, 0.028339000418782234 ], [ 5.963119029998779, 5.583425998687744, 8.317166328430176 ], [ 2.9933149814605713, 7.49186897277832, 16.575759887695312 ], [ 3.0201210975646973, 7.564180850982666, 8.27085018157959 ], [ 2.994417905807495, 3.782991886138916, 0.0024190000258386135 ], [ 2.916840076446533, 3.7253670692443848, 8.31725025177002 ], [ 1.450816035270691, 1.8660049438476562, 4.137847900390625 ], [ 1.4576950073242188, 1.7671220302581787, 12.44865894317627 ], [ 1.4840530157089233, 5.613317966461182, 4.170522212982178 ], [ 1.5444409847259521, 5.6683831214904785, 12.4367094039917 ], [ 4.493741989135742, 1.8439970016479492, 4.113381862640381 ], [ 4.498517036437988, 1.864927053451538, 12.43966293334961 ], [ 4.507894039154053, 5.612328052520752, 4.134363174438477 ], [ 4.428890228271484, 5.7199249267578125, 12.491992950439453 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_6_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0608/MD_1312097923760100290530608.json
null
{"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1050263125838599126000706
10502631258385991260007069121405890174987034438167865360030855984347077412841802294176032178431249036753197373299836620116798545647337033997809557926891412
2025-04-16T17:54:22
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-85.665527
[ [ -0.04975530877709389, -0.2959871292114258, -0.2079634666442871 ], [ -0.16250675916671753, -0.2556634843349457, -0.19844819605350494 ], [ 0.024868519976735115, -0.24859559535980225, -0.269164115190506 ], [ -0.06446853280067444, -0.25979921221733093, -0.307247132062912 ], [ -0.3142682909965515, -0.010533260181546211, 0.08420450985431671 ], [ -0.30738791823387146, -0.1097196564078331, 0.008425059728324413 ], [ -0.30290600657463074, -0.018896859139204025, 0.021411290392279625 ], [ -0.1360546052455902, -0.04844212159514427, -0.0006007900228723884 ], [ 0.3147183358669281, 0.027989450842142105, -0.038731519132852554 ], [ 0.3329622745513916, 0.22558093070983887, -0.09967944771051407 ], [ 0.2714977264404297, 0.09210950136184692, -0.11589355766773224 ], [ 0.1584872454404831, 0.0800856277346611, -0.06982950866222382 ], [ 0.010022619739174843, 0.24660874903202057, 0.22928296029567719 ], [ 0.04198656976222992, 0.204141303896904, 0.33620938658714294 ], [ -0.06716805696487427, 0.1873222142457962, 0.2192274034023285 ], [ 0.09042966365814209, 0.18051454424858093, 0.22585980594158173 ], [ 0.017134299501776695, -0.2260054349899292, -0.02861844003200531 ], [ 0.11414822936058044, -0.19656133651733398, 0.1376297026872635 ], [ 0.19932205975055695, -0.18098419904708862, 0.12576450407505035 ], [ 0.0157932098954916, -0.19186733663082123, 0.16366897523403168 ], [ -0.1500910073518753, 0.019666500389575958, 0.050738319754600525 ], [ -0.13710857927799225, -0.05377732962369919, -0.0002334000018890947 ], [ -0.18882550299167633, -0.01030861958861351, 0.08769126236438751 ], [ -0.14003169536590576, -0.008781040087342262, 0.05353780835866928 ], [ 0.25797444581985474, -0.010140289552509785, -0.03443380072712898 ], [ 0.1687735617160797, 0.031518060714006424, -0.059574250131845474 ], [ 0.1309165358543396, -0.0028603901155292988, -0.053325191140174866 ], [ 0.1831844449043274, 0.015451270155608654, 0.06438957899808884 ], [ -0.07888425886631012, 0.25928667187690735, -0.10386952012777328 ], [ -0.06000987067818642, 0.16998262703418732, 0.033690620213747025 ], [ -0.0762697234749794, 0.20382674038410187, 0.01164632011204958 ], [ -0.11419004946947098, 0.17699261009693146, -0.04556208848953247 ], [ 0.12326475232839584, -0.03082125075161457, -0.07970873266458511 ], [ 0.12044374644756317, -0.00010695999662857503, 0.0556589812040329 ], [ 0.18130971491336823, 0.011774379760026932, -0.05870974063873291 ], [ 0.17073242366313934, 0.03321962058544159, 0.023024750873446465 ], [ -0.0786435604095459, 0.2160697728395462, 0.06210099905729294 ], [ -0.13880963623523712, 0.19462108612060547, 0.10352169722318649 ], [ -0.16801561415195465, 0.20601023733615875, 0.032938938587903976 ], [ 0.00041052998858504, 0.28043636679649353, 0.02324097976088524 ], [ 0.08996424823999405, -0.229217067360878, -0.09675665944814682 ], [ 0.08698488026857376, -0.2152559459209442, -0.1862184703350067 ], [ 0.19965718686580658, -0.20793108642101288, -0.06308578699827194 ], [ 0.06562010943889618, -0.20881791412830353, -0.13423654437065125 ], [ -0.2679947316646576, -0.01860268972814083, 0.006854730192571878 ], [ -0.18794317543506622, 0.004157380200922489, -0.09890919923782349 ], [ -0.2443225234746933, -0.0646364688873291, -0.14980770647525787 ], [ -0.11209944635629654, -0.00010992999887093902, -0.019461320713162422 ], [ 0.37473031878471375, 0.10686752200126648, 0.016438480466604233 ], [ 0.28704383969306946, 0.15392212569713593, 0.1519782394170761 ], [ 0.2662401497364044, 0.10200335085391998, 0.14141671359539032 ], [ 0.18964119255542755, 0.03216084837913513, 0.08319365233182907 ], [ -0.025653889402747154, 0.1769731342792511, -0.2715839743614197 ], [ 0.08134239166975021, 0.19256263971328735, -0.25895190238952637 ], [ 0.05975281819701195, 0.19527168571949005, -0.1915895640850067 ], [ 0.03390536829829216, 0.17599652707576752, -0.2555670440196991 ], [ -0.13743479549884796, -0.2727726101875305, 0.3088124990463257 ], [ -0.015272470191121101, -0.23083512485027313, 0.2313530594110489 ], [ -0.10210593044757843, -0.2751908600330353, 0.2978443205356598 ], [ -0.027159880846738815, -0.19843827188014984, 0.2310536652803421 ], [ -0.2187078595161438, -0.04446056857705116, 0.023939620703458786 ], [ -0.1366194635629654, -0.044433191418647766, -0.09043589234352112 ], [ -0.17144039273262024, -0.007619999814778566, 0.04674901068210602 ], [ -0.2810298800468445, -0.024608850479125977, -0.10543216019868851 ] ]
[ [ 22.617433547973633, 4.928116798400879, 0.5627719759941101 ], [ 4.9281182289123535, -0.12968100607395172, 0.04148999974131584 ], [ 0.5627740025520325, 0.041489001363515854, 4.983222007751465 ] ]
true
null
null
null
null
null
0.434348
0.267935
null
CO_1011397970379399867091276
10113979703793998670912763595037331914503502581190185491301351550334658301820001707983231384680211714139405709410418799884830273192331060165902453166491981
2651346880706877257486605540538757333666457611506053387206354535502761868018941049743698134160198506109260572856437131928902329758911184558509808966848767
[ [ 9.206664085388184, -2.7619988918304443, 0 ], [ 0, 18.28170394897461, 0 ], [ 0, 0, 19.66495704650879 ] ]
[ [ 1.6283220052719116, -0.03260999917984009, 1.171754002571106 ], [ 1.7014110088348389, -0.125560000538826, 11.044235229492188 ], [ 1.6020699739456177, 9.144854545593262, 1.17815101146698 ], [ 1.6279330253601074, 9.109015464782715, 11.038887023925781 ], [ 5.970314979553223, -0.10862600058317184, 1.2254949808120728 ], [ 6.011104106903076, -0.01829100027680397, 11.003605842590332 ], [ 5.947123050689697, 9.105340957641602, 1.2700550556182861 ], [ 5.905296802520752, 9.014578819274902, 11.08497142791748 ], [ 3.2138988971710205, 0.04789000004529953, 8.5675048828125 ], [ 3.257944107055664, -0.05177199840545654, 18.379907608032227 ], [ 3.2445499897003174, 9.189696311950684, 8.59200382232666 ], [ 3.2918319702148438, 9.276467323303223, 18.43474006652832 ], [ 7.597145080566406, 0.034598998725414276, 8.612152099609375 ], [ 7.613653182983398, 0.05666099861264229, 18.502925872802734 ], [ 7.588730812072754, 9.159261703491211, 8.656343460083008 ], [ 7.5368218421936035, 9.328144073486328, 18.51329231262207 ], [ 0.7892630100250244, -0.11021099984645844, 5.949120044708252 ], [ 0.7925180196762085, -0.1670749932527542, 16.048917770385742 ], [ 0.7397850155830383, 9.042330741882324, 6.169477939605713 ], [ 0.8612359762191772, 8.96349811553955, 16.064611434936523 ], [ 5.272751808166504, -0.0644960030913353, 6.245107173919678 ], [ 5.319297790527344, 0.012055999599397182, 16.06972885131836 ], [ 5.390710830688477, 9.039292335510254, 6.260004043579102 ], [ 5.3571858406066895, 9.180036544799805, 16.0787296295166 ], [ 3.750575065612793, 0.11529199779033661, 3.5577569007873535 ], [ 3.8691580295562744, 0.09352900087833405, 13.321636199951172 ], [ 3.8399360179901123, 9.194924354553223, 3.593935012817383 ], [ 3.834902048110962, 9.201993942260742, 13.371588706970215 ], [ 8.439946174621582, 0.0840810015797615, 3.7266480922698975 ], [ 8.383792877197266, 0.07253900170326233, 13.577180862426758 ], [ 8.41711711883545, 9.177722930908203, 3.7549660205841064 ], [ 8.431550979614258, 9.228798866271973, 13.498409271240234 ], [ 3.8234939575195312, 4.713191032409668, 1.3627680540084839 ], [ 3.8008110523223877, 4.614354133605957, 11.128327369689941 ], [ 3.815484046936035, 13.848898887634277, 1.4097280502319336 ], [ 3.8561511039733887, 13.655709266662598, 11.203583717346191 ], [ 8.454915046691895, 4.618786811828613, 1.2601670026779175 ], [ 8.433816909790039, 4.667501926422119, 11.102660179138184 ], [ 8.496844291687012, 13.751625061035156, 1.2199959754943848 ], [ 8.384163856506348, 13.696297645568848, 10.996561050415039 ], [ 0.7693470120429993, 4.552137851715088, 8.55534839630127 ], [ 0.8166279792785645, 4.4440598487854, 18.346956253051758 ], [ 0.7245209813117981, 13.6323881149292, 8.704143524169922 ], [ 0.8265489935874939, 13.633238792419434, 18.39983367919922 ], [ 5.459527015686035, 4.540531158447266, 8.52541732788086 ], [ 5.379725933074951, 4.575748920440674, 18.408428192138672 ], [ 5.4030442237854, 13.68530559539795, 8.511107444763184 ], [ 5.305471897125244, 13.813702583312988, 18.342742919921875 ], [ 3.2476110458374023, 4.698818206787109, 6.197971820831299 ], [ 3.243863105773926, 4.574264049530029, 15.979256629943848 ], [ 3.241101026535034, 13.743154525756836, 6.150442123413086 ], [ 3.281327962875366, 13.867600440979004, 16.001392364501953 ], [ 7.583843231201172, 4.59135103225708, 6.079503059387207 ], [ 7.534078121185303, 4.675804138183594, 15.901315689086914 ], [ 7.524803161621094, 13.826221466064453, 6.117195129394531 ], [ 7.588252067565918, 13.75090503692627, 15.908143043518066 ], [ 1.706326961517334, 4.586548805236816, 3.733755111694336 ], [ 1.6382310390472412, 4.431591987609863, 13.528815269470215 ], [ 1.674098014831543, 13.630364418029785, 3.698040008544922 ], [ 1.6321519613265991, 13.624171257019043, 13.576899528503418 ], [ 5.955431938171387, 4.427250862121582, 3.6757450103759766 ], [ 5.876041889190674, 4.502450942993164, 13.514668464660645 ], [ 5.939052104949951, 13.62226390838623, 3.6526410579681396 ], [ 5.968589782714844, 13.570697784423828, 13.52126407623291 ] ]
[ true, true, true ]
I64
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
64
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_0_mp-23153_elastic_B222_dist03_7_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3170/MD_5667758091971450495693170.json
null
{"materials-project-id": "mp-23153", "temperature": 105, "hash": "5667758091971450495693170744432283119764234280044477759801932042943588727479069638107904638582965496369467634446877084093007078093448477443206969893418484", "id": "MD_5667758091971450495693170"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1014431200968844128593263
1014431200968844128593263580048841289651096567491198010495736560335966483470013083336214515320123207039039530345384115811953007183581638353110159883257346
2025-04-16T18:46:47
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-18.919664
[ [ 0.036500610411167145, 1.2283889055252075, -1.0642987489700317 ], [ -0.022649230435490608, 1.2556841373443604, -1.0904244184494019 ], [ 0.10313595831394196, 0.015472459606826305, -0.032852791249752045 ], [ -0.07254481315612793, 0.012457090429961681, -0.038362499326467514 ], [ -0.037201158702373505, 1.2383860349655151, -1.0502010583877563 ], [ 0.017697030678391457, 1.2460347414016724, -1.087060570716858 ], [ -0.10152129828929901, 0.015137040056288242, -0.03994017839431763 ], [ 0.0740981474518776, 0.023500259965658188, -0.03622892126441002 ], [ 0.10391408950090408, -0.020389949902892113, 0.03811250999569893 ], [ 0.0906117707490921, -0.008088169619441032, 0.035981401801109314 ], [ 0.07784511893987656, -1.2256039381027222, 1.048317551612854 ], [ -0.12894168496131897, -1.2536370754241943, 1.1004635095596313 ], [ -0.10295890271663666, -0.012158320285379887, 0.03538132831454277 ], [ -0.08751516789197922, -0.01851581037044525, 0.03415429964661598 ], [ -0.07985243946313858, -1.2387874126434326, 1.063345193862915 ], [ 0.12931303679943085, -1.257813572883606, 1.083608865737915 ] ]
[ [ 26.064739227294922, -0.004964000079780817, 0.007242999970912933 ], [ -0.004964000079780817, 8.50574779510498, -9.399859428405762 ], [ 0.007242999970912933, -9.399859428405762, 7.9525580406188965 ] ]
true
null
null
null
null
null
1.673096
0.872389
null
CO_1183294375291525348666306
11832943752915253486663061162041962313679608577027241646423955423338555336240706419098767360057081979281987769666948137801871252590652019731587020219422673
1757168677938201233902217659472259932733566112040074158902537767420776322895482834203539548478770946703260857757848625802910169734673413096584546469050924
[ [ 5.966651916503906, 0, 0 ], [ 0, 7.517283916473389, 2.2551848888397217 ], [ 0, 0, 16.592723846435547 ] ]
[ [ 0.0001990000018849969, 0.01925699971616268, 16.576318740844727 ], [ 0.013352000154554844, 0.0019259999971836805, 8.287378311157227 ], [ 5.952325820922852, 3.775753974914551, 16.599950790405273 ], [ 5.963839054107666, 3.7681679725646973, 8.301541328430176 ], [ 2.987394094467163, 0.002812999999150634, 16.579856872558594 ], [ 2.994019031524658, 0.021880000829696655, 8.28115177154541 ], [ 2.9874041080474854, 3.7646939754486084, 16.593053817749023 ], [ 2.9676458835601807, 3.7496531009674072, 8.30157470703125 ], [ 1.4796589612960815, 1.876081943511963, 4.145772933959961 ], [ 1.4817700386047363, 1.8500360250473022, 12.44591999053955 ], [ 1.488358974456787, 5.62204122543335, 4.162477970123291 ], [ 1.5037740468978882, 5.636232852935791, 12.45095443725586 ], [ 4.481346130371094, 1.8694809675216675, 4.139270782470703 ], [ 4.482154846191406, 1.8747769594192505, 12.4435396194458 ], [ 4.485065937042236, 5.621082782745361, 4.152915954589844 ], [ 4.464908123016357, 5.649825096130371, 12.465561866760254 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter2_1_mp-639751_elastic_B222_dist03_8_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3741/MD_8767670081285134087753741.json
null
{"materials-project-id": "mp-639751", "hash": "8767670081285134087753741237841964438125494424235868411128817094049283073003607237219003585721574381051026985846477607913501398098877342117426175891416282", "id": "MD_8767670081285134087753741"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1050373355266392810739331
1050373355266392810739331617635804894839366260995728248004476951812196624013814337798504311972876683025272151112764869355166354264031004986647773860038385
2025-04-16T18:56:42
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
-21.526733
[ [ -0.0678391233086586, -0.1823693811893463, 0.027069000527262688 ], [ -0.15379376709461212, -0.08632022887468338, 0.012409850023686886 ], [ -0.03132469952106476, -0.2900201082229614, -0.03377225995063782 ], [ -0.2558458149433136, -0.37396371364593506, -0.02149423025548458 ], [ 0.09027846902608871, 0.3090689182281494, 0.015022080391645432 ], [ 0.25948598980903625, 0.08958124369382858, 0.02698793075978756 ], [ 0.036559488624334335, 0.1458495557308197, -0.010034180246293545 ], [ 0.173329696059227, 0.35496148467063904, -0.018095679581165314 ], [ -0.028763849288225174, -0.24850955605506897, 0.007599160075187683 ], [ -0.13719849288463593, 0.04535019025206566, 0.0037699199747294188 ], [ -0.021293560042977333, -0.19358915090560913, -0.024502450600266457 ], [ -0.21937671303749084, -0.464235782623291, 0.010732569731771946 ], [ -0.012535439804196358, 0.2454681247472763, 0.027373909950256348 ], [ 0.07700245827436447, 0.39889442920684814, 0.016398930922150612 ], [ 0.036267321556806564, 0.21294187009334564, -0.0008938700193539262 ], [ 0.2547903060913086, 0.0369509793817997, -0.038484908640384674 ] ]
[ [ 6.000647068023682, -1.7832679748535156, -0.002139999996870756 ], [ -1.7832679748535156, -12.82681941986084, -0.014266000129282475 ], [ -0.002139999996870756, -0.014264999888837337, 1.2592799663543701 ] ]
true
null
null
null
null
null
0.513572
0.281234
null
CO_7575762409823144582004870
7575762409823144582004870018258025727741587553458023077251870469582268249751447184591996970595165638301634882279318764013517606507594437380020536706543336
12854590804764868344970659591954819232531428675152767504902319814087560881268529885950574871933942873047688544038857611220624467779461182269142519974718590
[ [ 6.469823837280273, -1.9409470558166504, 0 ], [ 0, 6.469823837280273, 0 ], [ 0, 0, 17.059232711791992 ] ]
[ [ 6.468317031860352, -1.9170470237731934, 17.03675079345703 ], [ 0.035757001489400864, 6.4449028968811035, 8.528271675109863 ], [ 6.42691707611084, 1.3386820554733276, 0.021090999245643616 ], [ 6.45978307723999, 1.3169070482254028, 8.545002937316895 ], [ 3.248713970184326, -0.01644499972462654, 17.046648025512695 ], [ 3.2677669525146484, 0.03654100000858307, 8.510680198669434 ], [ 3.248955011367798, 3.2543580532073975, 0.001728000002913177 ], [ 3.1923940181732178, 3.2126429080963135, 8.545092582702637 ], [ 1.580994963645935, 1.6055469512939453, 4.257203102111816 ], [ 1.5865650177001953, 1.5329060554504395, 12.797516822814941 ], [ 1.6057889461517334, 4.8321099281311035, 4.281428813934326 ], [ 1.6501140594482422, 4.871387004852295, 12.788534164428711 ], [ 4.872562885284424, 1.593106985092163, 4.238920211791992 ], [ 4.875095844268799, 1.608752965927124, 12.790857315063477 ], [ 4.883151054382324, 4.835425853729248, 4.254388809204102 ], [ 4.8255391120910645, 4.916147232055664, 12.829742431640625 ] ]
[ true, true, true ]
I16
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_420_3_mp-601148_elastic_B222_dist03_7_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3423/MD_7545268942500756083383423.json
null
{"materials-project-id": "mp-601148", "temperature": 420, "hash": "7545268942500756083383423508115472060835050507826479236052857752921852413064587840272616777887192257348516647663656088733250101133350678334212486922239358", "id": "MD_7545268942500756083383423"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1051136634990881995616340
10511366349908819956163403084867883879656718733015608418997501359085509223970660715775053687994353951103119691891587223914195732216484259772390061987774441
2025-04-16T20:10:41
DS_gc1y80tpyylb_0
1
VASP
DFT-PBE
1,028.86438
[ [ 138.25840759277344, 0.053038090467453, -159.92613220214844 ], [ -0.5131128430366516, -0.00004504000025917776, -0.37332114577293396 ], [ 138.42269897460938, 0.06898409128189087, -160.150146484375 ], [ -0.5123400688171387, -0.0000058999999055231456, -0.37370535731315613 ], [ 138.31744384765625, -0.03480701148509979, -159.94268798828125 ], [ -0.5125204920768738, -0.00006348000169964507, -0.3735674023628235 ], [ 138.3915252685547, -0.01223583985120058, -159.99484252929688 ], [ -0.511538028717041, -0.00009837999823503196, -0.3739323616027832 ], [ 0.5123810172080994, 0.000005500000042957254, 0.3728097081184387 ], [ -138.34414672851562, -0.08460599184036255, 160.0433807373047 ], [ 0.5119826197624207, 0.00006854000093881041, 0.37307798862457275 ], [ -138.42501831054688, 0.008631279692053795, 160.08511352539062 ], [ 0.5122097730636597, 0.00008517999958712608, 0.37303102016448975 ], [ -138.4169158935547, -0.012726659886538982, 160.07070922851562 ], [ 0.5116623044013977, 0.00004237000030116178, 0.37413910031318665 ], [ -138.30006408691406, 0.04873038828372955, 159.9296417236328 ], [ -0.4208199679851532, 0.0004309499927330762, 5.239823818206787 ], [ -106.4436264038086, -0.06086546927690506, 132.8280487060547 ], [ -0.41327086091041565, -0.0012641299981623888, 5.233953475952148 ], [ -106.6217041015625, -0.07409550249576569, 133.07237243652344 ], [ -0.4173489809036255, 0.00001788000008673407, 5.2315568923950195 ], [ -106.52216339111328, 0.03178220987319946, 132.86849975585938 ], [ -0.42253199219703674, -0.0016951400320976973, 5.237579822540283 ], [ -106.59552001953125, 0.015037340112030506, 132.90713500976562 ], [ 106.5507583618164, 0.08572059124708176, -132.96829223632812 ], [ 0.4211473762989044, 0.00047974998597055674, -5.23286771774292 ], [ 106.62303161621094, -0.010178940370678902, -132.99468994140625 ], [ 0.4166097939014435, -0.0006647600093856454, -5.233091354370117 ], [ 106.5946044921875, 0.020692920312285423, -132.97569274902344 ], [ 0.4231891334056854, 0.0008697499870322645, -5.234187126159668 ], [ 106.50310516357422, -0.04147227853536606, -132.85850524902344 ], [ 0.4207906424999237, 0.00023063999833539128, -5.233007431030273 ], [ 138.4243621826172, 0.07454341650009155, -160.03997802734375 ], [ -0.5120158791542053, -0.000004649999937100802, -0.3735780417919159 ], [ 138.51980590820312, 0.008653650060296059, -160.16192626953125 ], [ -0.512398362159729, 0.000035689998185262084, -0.37338221073150635 ], [ 138.38502502441406, -0.014411370269954205, -159.994873046875 ], [ -0.5122368335723877, 0.00004330999945523217, -0.3738977015018463 ], [ 138.33816528320312, 0.00785687007009983, -159.9485626220703 ], [ -0.5125882625579834, 3.4999999343199306e-7, -0.37170910835266113 ], [ 0.511965274810791, 0.00004523000097833574, 0.3739289343357086 ], [ -138.3919219970703, -0.055663350969552994, 160.0111846923828 ], [ 0.5128908157348633, -0.00007251000351971015, 0.37213337421417236 ], [ -138.34275817871094, -0.008514540269970894, 160.00022888183594 ], [ 0.5120345950126648, -0.000005200000032345997, 0.37331271171569824 ], [ -138.27755737304688, 0.03568968176841736, 159.9143829345703 ], [ 0.5120676159858704, 0.000018569999156170525, 0.372658371925354 ], [ -138.29261779785156, 0.05599571019411087, 159.9473114013672 ], [ -0.42300084233283997, -0.00010866999946301803, 5.234762668609619 ], [ -106.6185302734375, -0.08625713735818863, 132.94126892089844 ], [ -0.42238226532936096, -0.0011818499770015478, 5.236020088195801 ], [ -106.7121353149414, -0.003373590065166354, 133.0712890625 ], [ -0.4159597158432007, -0.00013176999345887452, 5.237467288970947 ], [ -106.58150482177734, 0.020124010741710663, 132.89601135253906 ], [ -0.42039433121681213, 0.00012957000581081957, 5.231934547424316 ], [ -106.5415267944336, -0.007537030149251223, 132.87112426757812 ], [ 106.58458709716797, 0.06835637241601944, -132.9091339111328 ], [ 0.42086780071258545, -0.000505779986269772, -5.235198020935059 ], [ 106.53459167480469, 0.004489460028707981, -132.90853881835938 ], [ 0.4244369864463806, -0.0006271799793466926, -5.237259864807129 ], [ 106.46741485595703, -0.04110553860664368, -132.8194122314453 ], [ 0.4259222149848938, -0.0005978799890726805, -5.235232353210449 ], [ 106.49537658691406, -0.05490491911768913, -132.86715698242188 ], [ 0.4190008342266083, -0.0010036099702119827, -5.233110427856445 ] ]
[ [ 2874.13818359375, 0.13881699740886688, -2830.303466796875 ], [ 0.13881899416446686, -3.785233974456787, -0.16814300417900085 ], [ -2830.303466796875, -0.16814300417900085, 3534.79296875 ] ]
true
null
null
null
null
null
211.753582
96.946744
null
CO_1056964986712423062892498
10569649867124230628924984458157116492552224158810368199105886389318649886250030579656470250419669699040438387104655867223179262812750172977373637708602902
11334798078328687503686609554505413449829465537483465256265145356727406731591175387115245832590895650437980903793195704939759154131715881754524240715759505
[ [ 9.206664085388184, 0, 0 ], [ 0, 18.28170394897461, 0 ], [ 0, 0, 13.765471458435059 ] ]
[ [ 1.6371790170669556, 0.00012199999764561653, 1.1265859603881836 ], [ 1.5703970193862915, 18.281600952148438, 11.036348342895508 ], [ 1.6369889974594116, 9.141071319580078, 1.1267859935760498 ], [ 1.5701899528503418, 9.140973091125488, 11.03642463684082 ], [ 6.240553855895996, 18.281612396240234, 1.1266319751739502 ], [ 6.173684120178223, 0.00015500000154133886, 11.036267280578613 ], [ 6.2405571937561035, 9.140928268432617, 1.1266980171203613 ], [ 6.173340797424316, 9.14073371887207, 11.036425590515137 ], [ 3.032982110977173, 18.28166389465332, 8.628588676452637 ], [ 2.9660561084747314, 18.281326293945312, 4.772810935974121 ], [ 3.033094882965088, 9.140771865844727, 8.628700256347656 ], [ 2.9663469791412354, 9.14095687866211, 4.772769927978516 ], [ 7.6365580558776855, 18.281578063964844, 8.628504753112793 ], [ 7.569613933563232, 18.281646728515625, 4.772781848907471 ], [ 7.6366047859191895, 9.14076042175293, 8.628576278686523 ], [ 7.5693840980529785, 9.141132354736328, 4.772961139678955 ], [ 0.7314289808273315, 18.281604766845703, 6.121182918548584 ], [ 0.6695079803466797, 18.281465530395508, 2.2612500190734863 ], [ 0.7311890125274658, 9.140737533569336, 6.1215739250183105 ], [ 0.6697149872779846, 9.140613555908203, 2.26123309135437 ], [ 5.334535121917725, 18.281627655029297, 6.121572971343994 ], [ 5.272747039794922, 0.00013299999409355223, 2.2610690593719482 ], [ 5.334737777709961, 9.140690803527832, 6.121517181396484 ], [ 5.272726058959961, 9.141013145446777, 2.260938882827759 ], [ 3.9335339069366455, 0.0001880000054370612, 3.638288974761963 ], [ 3.8720040321350098, 0.00012399999832268804, 13.543185234069824 ], [ 3.9339020252227783, 9.140908241271973, 3.6384639739990234 ], [ 3.8719921112060547, 9.140911102294922, 13.543362617492676 ], [ 8.537196159362793, 0.000029000000722589903, 3.638469934463501 ], [ 8.475196838378906, 0.00005199999941396527, 13.543455123901367 ], [ 8.537176132202148, 9.140814781188965, 3.6384689807891846 ], [ 8.47533893585205, 9.140926361083984, 13.543352127075195 ], [ 3.9388599395751953, 4.570703029632568, 1.1267420053482056 ], [ 3.871782064437866, 4.5704522132873535, 11.03623104095459 ], [ 3.938755989074707, 13.711506843566895, 1.1269340515136719 ], [ 3.871932029724121, 13.711060523986816, 11.036421775817871 ], [ 8.542194366455078, 4.570381164550781, 1.1267989873886108 ], [ 8.475278854370117, 4.570524215698242, 11.036447525024414 ], [ 8.542415618896484, 13.711240768432617, 1.1266870498657227 ], [ 8.475099563598633, 13.711075782775879, 11.036271095275879 ], [ 0.7314239740371704, 4.570545196533203, 8.62849235534668 ], [ 0.66457200050354, 4.570284843444824, 4.772621154785156 ], [ 0.7312300205230713, 13.711222648620605, 8.628844261169434 ], [ 0.6645699739456177, 13.71123218536377, 4.7727370262146 ], [ 5.33505916595459, 4.570446014404297, 8.628641128540039 ], [ 5.267825126647949, 4.570503234863281, 4.773080825805664 ], [ 5.334865093231201, 13.711324691772461, 8.628759384155273 ], [ 5.267691135406494, 13.711587905883789, 4.7728190422058105 ], [ 3.032996892929077, 4.5705180168151855, 6.121696949005127 ], [ 2.9711039066314697, 4.57020902633667, 2.2609269618988037 ], [ 3.0330629348754883, 13.711158752441406, 6.12148380279541 ], [ 2.9711949825286865, 13.711458206176758, 2.260982036590576 ], [ 7.636394023895264, 4.570328235626221, 6.121364116668701 ], [ 7.574377059936523, 4.570475101470947, 2.2610599994659424 ], [ 7.636332035064697, 13.711371421813965, 6.121597766876221 ], [ 7.574554920196533, 13.711193084716797, 2.261038064956665 ], [ 1.6323349475860596, 4.570659160614014, 3.6383450031280518 ], [ 1.570268988609314, 4.5702948570251465, 13.543394088745117 ], [ 1.632207989692688, 13.711292266845703, 3.638267993927002 ], [ 1.5702890157699585, 13.711256980895996, 13.543471336364746 ], [ 6.235595226287842, 4.570268154144287, 3.6385109424591064 ], [ 6.17340087890625, 4.570443153381348, 13.54345989227295 ], [ 6.235396862030029, 13.711216926574707, 3.6382699012756348 ], [ 6.173647880554199, 13.711124420166016, 13.543481826782227 ] ]
[ true, true, true ]
I64
I
A
[ "I" ]
[ 1 ]
[ 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
64
1
0
[ 0, 0, 0 ]
[ "I_iter_all_I_iter0_105_0_mp-23153_elastic_B222_dist03_5_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3170/MD_5667758091971450495693170.json
null
{"materials-project-id": "mp-23153", "temperature": 105, "hash": "5667758091971450495693170744432283119764234280044477759801932042943588727479069638107904638582965496369467634446877084093007078093448477443206969893418484", "id": "MD_5667758091971450495693170"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}