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_1086452459679570755283919
|
1086452459679570755283919405473222038247860223758039733539161509817915289248344825871549309350354050165952153776985928850918380910527536153891826063620306
| 2025-04-16T21:51:46
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -30.750014
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_5100895773041093373682987
|
5100895773041093373682987229217237796766464498471584615988725291600883230165684944946035749199418135734057155399349222119543640954493180558363894942623377
|
4688323984425902240695881429740269139074161567270872512997267650867559064404139711815602061943304312472448820607073544760351204279974868490799984574633234
|
[
[
3.24051397151938,
0,
0
],
[
-1.62025698575969,
2.806367420654186,
0
],
[
0,
0,
20.723750175738246
]
] |
[
[
0.000042898162633635605,
1.8709747884151227,
11.698016359528454
],
[
1.6202158148533967,
0.9355854652634663,
7.5
],
[
0.00004122997900078347,
0.00004279713268369235,
13.223750175738246
],
[
-0.000042823030020640284,
1.8715385365829469,
9.025734011456576
]
] |
[
true,
true,
true
] |
Nb2S2
|
NbS
|
AB
|
[
"Nb",
"S"
] |
[
0.5,
0.5
] |
[
41,
16,
16,
41
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1613"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8416/MD_1185241583091671495488416.json
| null |
{"efermi": 0.4918485010507964, "id": "MD_1185241583091671495488416", "wf": 5.061306307223137, "hash": "1185241583091671495488416077628396975544877699293327526971991749208888421407684043230725647931236164758454124158833572110409260423565468443361372517520668"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1086747102089151446340043
|
10867471020891514463400438071780981989480461159185351993495046906312522925613003725693598892666743876723301384880055416529567662435455217232663155687267413
| 2025-04-16T16:31:52
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -39.89582
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1177006625194706073901233
|
11770066251947060739012333095760161997544880878383248704187059184301839732781875987450568869451360467492654784319212862207065445466310872160478065485738106
|
8724060859140874472941387383162680789848594112926589204698797160233584580339138973842868393598557213090389973377926564013504593979941922588970534550848504
|
[
[
3.229356743124867,
3.489063281078653e-18,
0
],
[
-1.6146783715624344,
2.799735236483736,
0
],
[
1.1918478908754544e-15,
2.0632240959519497e-15,
19.46435317848812
]
] |
[
[
-0.12019380951278438,
1.658058565771363,
8.562034028363994
],
[
1.4946339625843008,
0.7252025754637614,
10.902268703425877
],
[
1.4943323866892617,
2.5910938079353416,
9.732152620612123
],
[
-0.12017980464651747,
1.6615754115566905,
12.515579397599376
],
[
1.494663647420208,
0.7216929025618795,
6.948781071112642
]
] |
[
true,
true,
true
] |
BMo2S2
|
BMo2S2
|
A2B2C
|
[
"B",
"Mo",
"S"
] |
[
0.2,
0.4,
0.4
] |
[
42,
42,
5,
16,
16
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1846"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2973/MD_1047410016606074474832973.json
| null |
{"efermi": 1.0787270768197241, "id": "MD_1047410016606074474832973", "wf": 5.326263276468055, "hash": "10474100166060744748329738563201249982696865907655406646187453612551460586453006260331907348429444664572729656031901404227107844311217237205476093645293312"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1086612761955008966094415
|
10866127619550089660944155168747210563932800726098947312381478922104975318914128862633969873446259391362006029489200714935973700416759650734324269153568380
| 2025-04-16T16:29:25
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -35.766006
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3119262901011886919784284
|
3119262901011886919784284915419025447404614242003605603121423197581417591836569068055106313901095716654915460019999381210551586851089613254947899375820007
|
10289401323006740364345293518571650995694770662495701333094567801553954065618271600752324643606467296771796553412547050696271147321902497875158160786253713
|
[
[
3.182795474746878,
1.1808099510523468e-20,
0
],
[
-1.5913977373734387,
2.756381736180947,
0
],
[
1.2142450546197583e-15,
2.1031341274406686e-15,
19.830126620429056
]
] |
[
[
2.530495353606165e-15,
1.8375878241206332,
8.689752990843525
],
[
1.5913977373734396,
0.9187939120603181,
11.140373629585465
],
[
1.21392742117823e-15,
2.1026852853074644e-15,
9.91506331021448
],
[
3.1979444198575755e-15,
1.8375878241206338,
12.337496267629284
],
[
1.591397737373439,
0.9187939120603171,
7.49263035279973
]
] |
[
true,
true,
true
] |
F2NSc2
|
F2NSc2
|
A2B2C
|
[
"F",
"N",
"Sc"
] |
[
0.4,
0.2,
0.4
] |
[
21,
21,
7,
9,
9
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1524"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4098/MD_1214465545146863187094098.json
| null |
{"efermi": 0.34571240264012304, "id": "MD_1214465545146863187094098", "wf": 3.768005716178587, "hash": "12144655451468631870940985507475207775752816368928673075056795303059817640577766020303523278725724943272443053313397822889727612597603798402495538215689118"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1086968337902856659298625
|
10869683379028566592986258593182994204686626237088049797573715930445186532271046572754093649528443008815023969505025093300014751945005299401976855544252978
| 2025-04-16T18:44:52
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -25.674624
|
[] |
[] | null | 0.892664
|
unknown
| null | null | null | null | null | null |
CO_1334660001417533888824983
|
13346600014175338888249837812879807450019648134200893013138254210883494201672439177783169609817276347118372129356259821404584724870183383093383972432816640
|
4927720835345354295281907114017582873268008703490450241726564467432004437405287050777471728886233161827097533040734212132792628492490934333606596508673124
|
[
[
3.9166575387812883,
2.934275987086007e-20,
0
],
[
-1.9583287693906435,
3.3939090578672517,
0
],
[
-2.50588970362094e-18,
0,
18.838005600000002
]
] |
[
[
1.4129834680555256e-15,
2.261620047337062,
10.569409838068756
],
[
1.079217817976623e-15,
2.262074909919837,
11.543518179324144
],
[
6.213122313906325e-16,
-8.442725685915912e-8,
9.41900557034502
],
[
1.9583287693906457,
1.132288996921101,
8.268595943037779
],
[
1.9583287693906455,
1.1318341581669111,
7.294487279723361
]
] |
[
true,
true,
true
] |
H2O2Sn
|
H2O2Sn
|
A2B2C
|
[
"H",
"O",
"Sn"
] |
[
0.4,
0.4,
0.2
] |
[
8,
1,
50,
8,
1
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2968"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8091/MD_1198412088426968223758091.json
| null |
{"efermi": -0.9814728980009206, "id": "MD_1198412088426968223758091", "wf": 2.5494588620080254, "hash": "11984120884269682237580917426442204314849768019060847591276260893839343049199882224824367102375670730992634119790770292856362259495690212630157791266008514"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1085822917030996270770941
|
10858229170309962707709414351175656967434512415683742079000125660261442677687764369976925466174223476527309982949106375595486438137935277439554764314758992
| 2025-04-16T21:28:46
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -37.715183
|
[] |
[] | null | 1.048341
|
unknown
| null | null | null | null | null | null |
CO_2637195464536660142726797
|
2637195464536660142726797753204886713629888310690150789013388666802966562914820850117937518513076358989583267924764710785685904443817758141075748291835165
|
1502211716527154609718544841749640741743515570011648702090323781928721693036513865823356413045361172760046320793924634145014360703332892774280416368935201
|
[
[
6.058807310603523,
1.1056833085317053e-18,
0
],
[
-3.0294036553017594,
5.248639716733836,
0
],
[
1.0886985325846373e-15,
1.885401191076237e-15,
17.77979631911228
]
] |
[
[
0.0009422283642977207,
0.0007324748580866946,
8.889987765053808
],
[
-0.00004632642411540565,
3.499012550423729,
8.889987025491733
],
[
-0.9760894993456661,
5.098385618417162,
10.287160733333012
],
[
1.8745095106673306,
3.545050437709687,
10.285057311333254
],
[
-0.8953290389489464,
1.853114153980989,
10.287193427997973
],
[
0.8956327490404918,
1.8535672181424707,
7.492548770653047
],
[
-1.8738502780845685,
3.5457430865531947,
7.493775305790364
],
[
0.9763724782522103,
5.099258779246279,
7.4941827054780195
]
] |
[
true,
true,
true
] |
Cl6FeZr
|
Cl6FeZr
|
A6BC
|
[
"Cl",
"Fe",
"Zr"
] |
[
0.75,
0.125,
0.125
] |
[
40,
26,
17,
17,
17,
17,
17,
17
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3037"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6152/MD_6850646393239420287306152.json
| null |
{"efermi": -2.013574276428268, "id": "MD_6850646393239420287306152", "wf": 5.106426094874989, "hash": "6850646393239420287306152406575976643256449154601423759243802501608450395003922931930652803427969167863372049116388081401353166792062131435861437999186238"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1085988968499036392190721
|
10859889684990363921907211217779431290622669275995696549091469168962821269320045923307712957536372799598076415160886484204850350291359101623531602119829938
| 2025-04-16T21:14:40
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -23.616845
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_5008049573250595888782111
|
5008049573250595888782111657049734978357168257912961699416993394237289527859583182163473261681566320154573011622060892871305759683855944394517032703934518
|
7155186986410848889631867288680691209711353741681891129430812122337731118532976291461728692137799750514615310688254294837020721128691939661230287678639591
|
[
[
2.6673609678419243,
-3.145060786032757e-19,
0
],
[
-1.3336804839209622,
2.3100023592141534,
0
],
[
-6.659475153100667e-19,
0,
17.23987543714651
]
] |
[
[
4.743529935142742e-20,
-4.185207023911426e-19,
8.61993782231716
],
[
1.3336804839209622,
0.7700007864047177,
9.756857529661804
],
[
1.3336804839209622,
0.7700007864047177,
7.483017731959868
]
] |
[
true,
true,
true
] |
MnO2
|
MnO2
|
A2B
|
[
"Mn",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
25,
8,
8
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1992"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1757/MD_1420846690628117815451757.json
| null |
{"efermi": -3.224188019111989, "id": "MD_1420846690628117815451757", "wf": 6.765505096911792, "hash": "1420846690628117815451757706084823060624564067689480845393577783262254474934364352721075739023219410098199704767092189567485648120311542910695753368047607"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1033586024245245149014901
|
10335860242452451490149018027489574117428143061065038510976275716699507288764768735223522126058921779515558197471225848387506800098475341225272025523962460
| 2025-04-16T20:48:21
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -16.903389
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3520200399664741583168681
|
3520200399664741583168681164540256687484113457962810890185120120697114913717085331190341726880382767121108390750423331886421182030987118891688528300995136
|
9947494088941339968957376117405823604159359629987680625136717345136300451767900864503373906226864445244424390511668325782064262646335951006473250746227291
|
[
[
2.741165233632018,
2.5082563318002353e-18,
0
],
[
-1.370582616816009,
2.3739187282960335,
0
],
[
2.0412662485617257e-17,
0,
17.52711265
]
] |
[
[
1.0897291359324154e-17,
-8.539463957694115e-17,
8.763556322756225
],
[
1.3705826147995241,
0.7913062468531985,
9.933699411470613
],
[
1.3705826147995241,
0.7913062468531985,
7.593413236065544
]
] |
[
true,
true,
true
] |
H2Mo
|
H2Mo
|
A2B
|
[
"H",
"Mo"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
42,
1,
1
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_77"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7257/MD_2190430190597934993407257.json
| null |
{"efermi": -1.9129549743627132, "id": "MD_2190430190597934993407257", "wf": 4.824847022905793, "hash": "2190430190597934993407257694324582296704676448083137691910656329142071247641933934985011713541602074494046960109241086579550986863869838881812378082305513"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5239279495141883309492979
|
5239279495141883309492979339939322334251733660637894834210556399744229982363685278719924506822063982741910233380635804905527897932882163976385511543191363
| 2025-04-16T16:45:25
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.956228
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1194379656560367460853745
|
11943796565603674608537454499394103740020185660998268994888944953736300315349567434557752442049009933341253080262611667926119873683003657545244178715496926
|
2427311877866569954219124953453474634476315643883051799679939976974658561335971409133878519390086195910300632763397474272825877989123368228410164954087502
|
[
[
7.206618095675877,
-5.361164134704336e-20,
0
],
[
-3.6033090478379393,
6.241114346227973,
0
],
[
2.9501494169606665e-20,
0,
19.20134734559813
]
] |
[
[
3.6033090478379335,
2.08037144874266,
9.600735816212557
],
[
2.27415026495394e-15,
4.16074289748532,
9.600611484947624
],
[
3.5871317330010943,
0.00009743264795020674,
7.478641408405261
],
[
1.8098275604857628,
3.1345184224037923,
7.478641408405261
],
[
-1.7936502456487984,
3.106498491176179,
7.478641408405185
],
[
3.587131813398812,
-0.00009807442920096921,
11.722705891891621
],
[
1.8096582061914275,
3.1346161063159377,
11.722705891891621
],
[
-1.7934809717521674,
3.1065963143412714,
11.722705891891621
]
] |
[
true,
true,
true
] |
Ag2I6
|
AgI3
|
A3B
|
[
"Ag",
"I"
] |
[
0.25,
0.75
] |
[
47,
47,
53,
53,
53,
53,
53,
53
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2339"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8502/MD_1232682004829289223888502.json
| null |
{"efermi": -2.7230112238484887, "id": "MD_1232682004829289223888502", "wf": 5.742397811612122, "hash": "12326820048292892238885027694736756957995825050508252532606152326880387158024618190373885608247123242894310803829196216027145693183122367468648876171833357"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5229042149000306850978708
|
5229042149000306850978708894227783028418288689246229511056463561426758731787113734235547425157907920163434320728547219929613641134314274412067327280248554
| 2025-04-16T18:16:00
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -41.948557
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_2654554400516548731218978
|
2654554400516548731218978590133874857778750551236223185060833339559158271730284761712328992901998296373586640930217140112443075251233556405201170502694540
|
918909400257239202098169028492930943281131633919726356373923075908824350365593980528882216075001752240294506838642967028015620416259973133160968051415070
|
[
[
3.306655536728893,
6.350146765769316e-19,
0
],
[
-1.6514970437329997,
2.8647038857656835,
0
],
[
1.1903445658347788e-15,
2.060216418897001e-15,
19.439802017423197
]
] |
[
[
1.6878604657401521,
0.8922851329753791,
8.134593136409022
],
[
0.039214760375077456,
1.8476649125762383,
11.305203896120119
],
[
1.6910961647853846,
2.802356077396916,
9.719901685133824
],
[
1.6914938265671757,
0.8928251491801832,
12.213819772690737
],
[
0.035252740195703236,
1.8476962381912088,
7.225973394406841
]
] |
[
true,
true,
true
] |
BO2Zr2
|
BO2Zr2
|
A2B2C
|
[
"B",
"O",
"Zr"
] |
[
0.2,
0.4,
0.4
] |
[
40,
40,
5,
8,
8
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2328"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6304/MD_4535181263201376468996304.json
| null |
{"efermi": -0.2291301732250757, "id": "MD_4535181263201376468996304", "wf": 5.162483323580919, "hash": "4535181263201376468996304349521972168177785340303600407196798581962244572960381591360823470517958895876947928902995310055625003993575920948912386887571456"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5236134792598792044891701
|
5236134792598792044891701086945019185068969287164143372765160136964773850488408967000201708850646399955008195212561413125648560292641586767839040997472818
| 2025-04-16T20:34:36
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -11.743438
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1074805490119925609809637
|
10748054901199256098096374849427123724006549311807149737580851802019308097256633183602218271763067355896555379923032390093195154716095585375050846346115258
|
4732269177957058996072875908040196256285566053697843633202871872120364478889522414368432187706671909883513896792291321235686198971670989576190526203544694
|
[
[
5.224926358412416,
-6.796604096701638e-19,
0
],
[
-2.6124631762216475,
4.530066691123642,
0
],
[
-3.440631847703594e-17,
0,
18.85580293064
]
] |
[
[
-0.00022292132913100953,
0.0006981530901270078,
7.539724523033487
],
[
0.00022113469798053494,
3.0193473413108025,
11.317282553624212
],
[
-0.0006032781599235957,
0.0010949990464782136,
10.645001444047917
],
[
0.000601647822162742,
3.0189506929970773,
8.212189586533588
]
] |
[
true,
true,
true
] |
Te2Tl2
|
TeTl
|
AB
|
[
"Te",
"Tl"
] |
[
0.5,
0.5
] |
[
52,
52,
81,
81
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1015"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0420/MD_5459343699640260919120420.json
| null |
{"efermi": -1.6570964949812645, "id": "MD_5459343699640260919120420", "wf": 4.690635369747506, "hash": "5459343699640260919120420859383134240198694674191130741711194237939530780639550834606740556750617607721004645402857569137938651040264578506934756541613005"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1087115251807823886675866
|
108711525180782388667586607457659115004439627865016284474350614903687424656807805859936073828356554321063747750193458780329979324623508299545333504905518
| 2025-04-16T17:15:37
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -12.752134
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_2000898786315866978813959
|
2000898786315866978813959448499718306637000748504236244400908317956988651905597580133413841526939058006176408021982472155112989581954987133149881730472623
|
322494530376520554694623258931198020876151554940680520440284537175752461767217635348612966873089480869721491428088212058087248931110537397127240654301681
|
[
[
3.8648448237466972,
-2.2581331316976033e-18,
0
],
[
-1.9324224118733475,
3.3503624810991823,
0
],
[
1.072785988792349e-15,
1.857202449644554e-15,
17.519924757722215
]
] |
[
[
1.8902744538453233,
3.2783093960436056,
10.137025790458024
],
[
1.8890447216917705,
1.04322242701225,
8.759957488430988
],
[
-0.042157053109594715,
2.158484728462031,
7.382903194701967
]
] |
[
true,
true,
true
] |
NSr2
|
NSr2
|
A2B
|
[
"N",
"Sr"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
38,
7,
38
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1194"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7359/MD_4044991990856296676597359.json
| null |
{"efermi": 0.2352146788291982, "id": "MD_4044991990856296676597359", "wf": 3.328924087453772, "hash": "4044991990856296676597359375176795975040929032906994807925384980851738682622152441832661354207402350474962503605624341945329682521562884205022267557061550"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1087851463615905320070922
|
10878514636159053200709229893040378486311634109166566144817908119348943599687263206839038394826073728562115309361519225732747326563671233038426914744925025
| 2025-04-16T22:04:30
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -9.581688
|
[] |
[] | null | 0.446299
|
unknown
| null | null | null | null | null | null |
CO_9074539704701919137391554
|
9074539704701919137391554958022974621033524397070984419851686443463706898921277051953551569415855552473598248407959160672997387257380286030813496394449698
|
5059720274312236848681192158786874472955290528956554437975469160837298463317922313880625943121617424175034702758556333217703583170768717165181439270280418
|
[
[
3.8257084069781473,
-3.109013004379091e-19,
0
],
[
-1.912854203489074,
3.313160667914772,
0
],
[
-4.822447451818104e-17,
0,
18.232485982860293
]
] |
[
[
-2.199412872154785e-17,
3.7230103822908055e-16,
9.35686309669384
],
[
1.912854203489073,
1.1043868893049238,
10.872030954254527
],
[
1.912854203489073,
1.1043868893049238,
7.207455280135893
]
] |
[
true,
true,
true
] |
AsISe
|
AsISe
|
ABC
|
[
"As",
"I",
"Se"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
33,
34,
53
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2732"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3926/MD_4282625943083624709073926.json
| null |
{"efermi": -0.9247271606613774, "id": "MD_4282625943083624709073926", "wf": 4.72898356182025, "hash": "4282625943083624709073926408336152447874728716614332144524686235892083894794802875861893972357898160046830588904935212366707672146536917425366979287993056"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1087972925329244750053496
|
10879729253292447500534960961577470711440299004937074353406839259571483229994755659672869889743746137166136218099589300113896155918650050616180394034583095
| 2025-04-16T16:25:26
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -23.071923
|
[] |
[] | null | 4.081618
|
unknown
| null | null | null | null | null | null |
CO_7849860854171902947459497
|
7849860854171902947459497066343178161730754098356608950111214708463517097480279967708768950447788865051635984167702951530357239302394373531669063046457912
|
2736366973145567456803933400478712218382347792133653689282487587936447594953889969561546109505026244815473584855236916166157003466446950762231008728793763
|
[
[
4.126958096883051,
-4.974595743653592e-19,
0
],
[
2.5320047954833016e-16,
4.126953513492771,
0
],
[
1.160393551052097e-15,
1.160393551052097e-15,
18.950664826136126
]
] |
[
[
0.03709334422174557,
0.0036258681147607434,
9.475332413068017
],
[
2.1004045032071006,
0.003732746036353952,
9.475332413068053
],
[
0.03691993819309083,
2.0672703513113677,
9.475332413068033
],
[
0.03606673033877572,
0.004573215160611055,
11.364892072908772
],
[
0.03606673033892454,
0.004573215160571015,
7.585772753227282
]
] |
[
true,
true,
true
] |
F4Sn
|
F4Sn
|
A4B
|
[
"F",
"Sn"
] |
[
0.8,
0.2
] |
[
50,
9,
9,
9,
9
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3471"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2448/MD_5396936180734520054172448.json
| null |
{"efermi": -6.341569101481298, "id": "MD_5396936180734520054172448", "wf": 8.57943363247605, "hash": "539693618073452005417244802875268151728583688286437725785464664216713847375104058563363860729879767507581157747027651837273031429648196667718663667787935"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1087991418008774460338104
|
10879914180087744603381046924351581197268706709627299765641969133461697904428807334416168891161213560904651860629926810383008761639010244229657990461418054
| 2025-04-17T18:06:06
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -34.918319
|
[] |
[] | null | 0.778794
|
unknown
| null | null | null | null | null | null |
CO_1220797462296322209947809
|
12207974622963222099478093234099877677817600739988796001452744880844344169626686547232166199109700155414563281762616511883949116068561728696980584466959730
|
2957799300187965148003849876540698930491215201876245755744926443088699653389077529759766580706879638099817687694786362798218468017493625719708615749053214
|
[
[
3.5954547929159912,
2.905771283063294e-18,
0
],
[
-1.9756755615963705e-18,
5.792452872509963,
0
],
[
0,
0,
18.3211216819077
]
] |
[
[
-5.400250831171937e-18,
0.30371632308474195,
9.182239361179942
],
[
1.7977273964579956,
0.9061288718540575,
10.821148451041207
],
[
-1.6453795029782507e-16,
1.9900975689300695,
7.499973231285241
],
[
1.7977273964579956,
2.5925101235792516,
9.13888232010049
],
[
3.5954547929159912,
3.8194204915114884,
10.397771216970378
],
[
1.7977273964579954,
4.869258826858888,
7.923350467862973
]
] |
[
true,
true,
true
] |
Ru2Se4
|
RuSe2
|
A2B
|
[
"Ru",
"Se"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
44,
34,
34,
44,
34,
34
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2896"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6717/MD_1051778025373334259366717.json
| null |
{"efermi": -0.7173331131126841, "id": "MD_1051778025373334259366717", "wf": 4.727325182755303, "hash": "10517780253733342593667179605562024528614445433438243049840582875432691112800866624128227073473650255464710143752224356679558846952859054858978323488292999"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5245563919461266820139992
|
5245563919461266820139992187406165642743557469547564674101666549366313139045368618398697175283953303701121602178433564381520239237145843995327472666088056
| 2025-04-16T18:43:09
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -14.740256
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1186389695311905990469574
|
11863896953119059904695740150771487921531742373978690933139062686134342492434376305411621278100868096166057944572318199349598621380569197289267042704789637
|
9367101988459559343342840296697115438178008856843925307086053103102295490351065524128235644774582756578872737253479249631185209415691952142023600351343371
|
[
[
2.6823658380076525,
-1.7818805347098506e-18,
0
],
[
-1.3411829190038271,
2.3231897643835557,
0
],
[
9.18485099360515e-16,
1.5907968442378703e-15,
15
]
] |
[
[
-0.022426000283830225,
1.510355528156433,
7.499999999817948
],
[
1.3188166631214437,
0.7352080329842491,
7.499999999802987
]
] |
[
true,
true,
true
] |
CB
|
BC
|
AB
|
[
"B",
"C"
] |
[
0.5,
0.5
] |
[
5,
6
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_15"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9456/MD_1311561334446575247179456.json
| null |
{"efermi": -3.8130273419696796, "id": "MD_1311561334446575247179456", "wf": 5.778855959387559, "hash": "1311561334446575247179456840788169597807321942426195076811732747728609431963792174939019637611036356341882521500808672504137451538280759882540714800963323"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5249135789484033208531383
|
5249135789484033208531383872985253470591842454798720558197520166613785489658264411527557562590711202925047923638464652777464035217503316448731549206899787
| 2025-04-16T16:25:16
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -46.444713
|
[] |
[] | null | 0.108388
|
unknown
| null | null | null | null | null | null |
CO_5062711542619258268150617
|
5062711542619258268150617290293542182135267058057525854930284830714585676139114563666674265538422386668711350540313568943163671150170972894872021484819430
|
12449620966982550877555401327312931561736139998772115693837912243821157207514189208681095591932514813555959685560784796419163361656023905986161552119719157
|
[
[
6.902340950880759,
4.926191465369243e-16,
0
],
[
-3.451170475440378,
5.979173791490065,
0
],
[
-1.4762883571405943e-17,
0,
18.411642845202184
]
] |
[
[
-0.00002338620905188516,
0.00013619683209491602,
9.20544693691442
],
[
0.00002659287412840841,
3.9860597565536544,
9.20560685966122
],
[
3.45112054689892,
1.9931906866595037,
8.091304464928447
],
[
3.451221668103908,
1.9930007775983902,
10.322104434322688
],
[
2.1287684741071233,
-0.2983721354938249,
7.641244351818986
],
[
6.095580932935046,
1.9928565863799275,
7.641523265450177
],
[
2.1288056547756358,
4.2843512344991765,
7.64122149864378
],
[
4.773871095281219,
4.285482293290249,
10.770177350026586
],
[
0.8058212064830387,
1.9931409598421554,
10.769899146875767
],
[
4.774183637640772,
-0.298874351667823,
10.770202939111252
]
] |
[
true,
true,
true
] |
P2Rh2Te6
|
PRhTe3
|
A3BC
|
[
"P",
"Rh",
"Te"
] |
[
0.2,
0.2,
0.6
] |
[
45,
45,
15,
15,
52,
52,
52,
52,
52,
52
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2524"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0893/MD_1293330504189405245570893.json
| null |
{"efermi": -0.3284341231315955, "id": "MD_1293330504189405245570893", "wf": 4.231655715016615, "hash": "12933305041894052455708933939769539380999232836473821829287356201436561099992257706002743283390602230559451233505109337213351788689079419907720503090425655"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5249140457635318754120959
|
5249140457635318754120959304063955076718130501256179630332707218304086901456053745916804941805518499185517601665303479908052255178420411795351627928497160
| 2025-04-16T17:06:25
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.416991
|
[] |
[] | null | 1.587464
|
unknown
| null | null | null | null | null | null |
CO_1040264815873081917861543
|
10402648158730819178615434001571472963606685804709933108875072288680111873275204617344856373912151966377596902510202112583798202661114564866751749097628102
|
10035192087449662744446468891522317379970774960034135925803252237590251570875085359625895045585349314954771563763575957551477321731483456676395733801747789
|
[
[
3.695956040697123,
0,
0
],
[
-1.8479780203485614,
3.200791822514261,
0
],
[
0,
0,
17.955142805568848
]
] |
[
[
0,
0,
8.977571402784424
],
[
1.8479780203485614,
1.0669306075047535,
10.455142805568848
],
[
0,
2.133861215009507,
7.5
]
] |
[
true,
true,
true
] |
S2Sn
|
S2Sn
|
A2B
|
[
"S",
"Sn"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
50,
16,
16
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3242"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0064/MD_9775409585939794016810064.json
| null |
{"efermi": -2.416852169663044, "id": "MD_9775409585939794016810064", "wf": 6.029001038985079, "hash": "9775409585939794016810064215806047425651835806370850802062408824244032432932862666127046997279858306087914531318003289398271809967766837969884821556315952"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5257658113292661664261125
|
525765811329266166426112573069510093634230801832467792337832518818305253272080114592083649460482793626772628863618530014555799561748755117936195669016332
| 2025-04-16T17:44:15
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -27.055969
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1281159109486328511004474
|
12811591094863285110044749296887872702261130345517123448860487968136175831569869976349421580070179405551812252981391382421836837007577399110754108964738617
|
12124393626234620527490729764045248883156717855921631043856235398480571369561639816636776764153769435777610078414902699977520051261123232721328401680057817
|
[
[
3.720667463905988,
-2.8172010217550283e-18,
0
],
[
2.260100360245917e-16,
3.720667463905988,
0
],
[
4.8583411509857735e-17,
0,
18.12541197284454
]
] |
[
[
8.025239502107703e-16,
1.0753316803053901e-15,
10.47982630163106
],
[
1.8603337319529942,
1.8603337319529942,
7.645586055478613
],
[
1.8603337319529942,
6.688245350088442e-16,
9.06270610993177
],
[
8.064722317189363e-16,
1.8603337319529942,
9.06270610993177
]
] |
[
true,
true,
true
] |
F2Nb2
|
FNb
|
AB
|
[
"F",
"Nb"
] |
[
0.5,
0.5
] |
[
9,
9,
41,
41
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_25"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7083/MD_5514197930615895847697083.json
| null |
{"efermi": -0.9915598894592011, "id": "MD_5514197930615895847697083", "wf": 4.1230715097807655, "hash": "5514197930615895847697083099396203700361641011171438720704993512032104589402970300316140514845214434125984015439126886087407253319127629823375619496123615"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5248653188524748162953732
|
5248653188524748162953732356745514169132611251271650538099994087726149101035314090568959702935825078378266431125532493756580570239477490111316066498830553
| 2025-04-16T18:38:16
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -16.635874
|
[] |
[] | null | 2.352384
|
unknown
| null | null | null | null | null | null |
CO_8546421148988439671185516
|
8546421148988439671185516748078501404080487221420566718140437155519284902865786805726273476058015974208167500899672060658557951854941556635554604675187174
|
4729472379660013698319024866940491499701562434220358189616889749052260930950754285964765830403536581346542789959945615424754246468522104578215965543281390
|
[
[
4.152870148890194,
3.0940202113898034e-16,
0
],
[
-0.07789657001646993,
4.152139520527093,
0
],
[
1.1711215966543722e-15,
1.193298599534819e-15,
19.125867106658877
]
] |
[
[
2.8999136144857003,
0.8131525659987753,
11.110439964926
],
[
0.010464585274368353,
0.8318211241217854,
11.604520006051057
],
[
3.1453055151048317,
2.9424431571502585,
9.560674055431619
],
[
1.0225824263345586,
2.661331269125916,
8.010845278030278
],
[
1.0160167769961979,
3.9255811291403595,
7.51930612145895
]
] |
[
true,
true,
true
] |
H2HgS2
|
H2HgS2
|
A2B2C
|
[
"H",
"Hg",
"S"
] |
[
0.4,
0.2,
0.4
] |
[
16,
1,
80,
16,
1
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3368"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2194/MD_1201992471929447626912194.json
| null |
{"efermi": -2.7540738831486653, "id": "MD_1201992471929447626912194", "wf": 5.010658118881955, "hash": "12019924719294476269121944828114035187099424661049903495018490454037291009326450211532872195993143180535018725194791995807290945911321232606716687268287030"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5262126991407995882682021
|
5262126991407995882682021115677148567980948754509212270896800833922544815564807899261324706359764449307378510966022236543341585315959685465301048296707713
| 2025-04-16T18:07:29
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -19.171832
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_6362820315660194548342554
|
6362820315660194548342554816033031603583742452487219448312322169433491989831122736213418185392337262049069263680408965922339603326173342377970064722374129
|
5370756639562310116442565661591102338464297546656623023203757471532760141656506826465477144956618669265318360266236180383356557496103460174911479176943508
|
[
[
2.7575996067395794,
3.8840800036522202e-19,
0
],
[
-4.654221103487411e-19,
2.757599607472032,
0
],
[
-3.954378067465395e-18,
0,
18.210264786586926
]
] |
[
[
-1.977189088772417e-18,
-1.1140108763933312e-16,
9.105132598641973
],
[
-1.350524285882339e-16,
1.378799803736016,
10.72164995126118
],
[
1.3787998033697897,
-3.981537322770936e-18,
7.488614832628077
]
] |
[
true,
true,
true
] |
F2Ta
|
F2Ta
|
A2B
|
[
"F",
"Ta"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
73,
9,
9
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1507"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4575/MD_2818818105100029378644575.json
| null |
{"efermi": -1.907033930142312, "id": "MD_2818818105100029378644575", "wf": 5.576066509697579, "hash": "2818818105100029378644575387350710275571436993683961962010885717765391230837259669225178805657405376885065763124872827512974859536438711507697620829908520"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1088787255392373600418276
|
10887872553923736004182768442480715854246574890293344390516978492989469026043182732816861393962706026359283007578380304999777758157988922094390014193067450
| 2025-04-16T21:37:22
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -26.062855
|
[] |
[] | null | 0.053628
|
unknown
| null | null | null | null | null | null |
CO_4013255768949777533501013
|
4013255768949777533501013703849347340938779256707983003797358716724020569168455126759207999781799060433310161966929654009118429808381620031823496316759922
|
1772700006896466534417754639162407692047554673401164436293504466455530800528671047565511593627593823115019913167164210932252162360457072447526422367997428
|
[
[
3.917917378604476,
-2.565198675112068e-18,
0
],
[
-1.9589586870642615,
3.394707427215058,
0
],
[
2.8386874623244335e-18,
0,
18.85580293064
]
] |
[
[
-0.00010560075976562372,
0.00029833042677673155,
7.816165085350149
],
[
0.00010553601076419395,
2.2628399828863563,
11.04091346469131
],
[
-0.00017412892360664614,
0.00030605009695846116,
10.29761183105576
],
[
0.0001740915594598633,
2.2628322667578606,
8.559508004031366
]
] |
[
true,
true,
true
] |
S2Ti2
|
STi
|
AB
|
[
"S",
"Ti"
] |
[
0.5,
0.5
] |
[
16,
16,
22,
22
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2485"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9860/MD_8143914979898553753039860.json
| null |
{"efermi": -0.6605597963133067, "id": "MD_8143914979898553753039860", "wf": 4.115042586411292, "hash": "8143914979898553753039860530703385025427872374566105816687917794866495321678436752875901247544813465903730363122026634910918573616701373390844532635860941"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1088740520618509697961764
|
10887405206185096979617642061679635584946917925381238525179858844928509543067923027525453744201310486310712769380280952151971919028421540142153990358502
| 2025-04-16T21:38:17
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -15.920929
|
[] |
[] | null | 5.65467
|
unknown
| null | null | null | null | null | null |
CO_5745298044431248185211831
|
5745298044431248185211831929127649741333378849741352680015426699107099497767559213523361021792923009346200732003088206953891570580737101307589030328736636
|
7459921163512883951102303838594105874303711592136790766141430786262112568398861197027376697237496696242601062689461130443589740382594678189427026832649669
|
[
[
4.485872638097427,
-2.3068502539478494e-18,
0
],
[
-4.579213471487448e-17,
4.485872638097372,
0
],
[
1.0292973594189847e-16,
0,
18.846660889654817
]
] |
[
[
5.1464867970949166e-17,
3.15313216838982e-16,
9.423330444827412
],
[
1.6205233487537508e-16,
2.242936319048686,
10.477247187469017
],
[
2.242936319048714,
9.777249210628989e-17,
8.369413702185946
]
] |
[
true,
true,
true
] |
BaF2
|
BaF2
|
A2B
|
[
"Ba",
"F"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
56,
9,
9
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3513"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0072/MD_1303440260237502035820072.json
| null |
{"efermi": -3.1089945925087865, "id": "MD_1303440260237502035820072", "wf": 4.683437733990408, "hash": "13034402602375020358200722974575634327274682512695829100306506646795469038677781605295358597306938961889480293355498790050788057052948431377281604894627242"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1089043694871580028644489
|
10890436948715800286444897514427065878276610497553628707593393443333202760128434683266195688047598609733290725271149523753107047235910124185755554192065228
| 2025-04-16T18:26:59
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -43.975451
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1028340715137696398811068
|
10283407151376963988110689817754416400267616830744132039693067944073300088295829125580969413039125303051206381352484923852503508629454194107740081313677315
|
11607485330839008489517000081224571305960611362481833479605483641202639096355149951673824055357096985208652816911563919648790110463466344755258962038137411
|
[
[
4.133541008267422,
4.53731883815789e-18,
0
],
[
2.205075058512054e-18,
3.0773365468824316,
0
],
[
-7.229094582299988e-18,
0,
21.341805962036666
]
] |
[
[
2.0667705041337108,
2.0967004132032937e-16,
9.90474195762757
],
[
-3.625767601429987e-16,
1.5386682734412156,
11.437065719007167
],
[
2.0667705041337108,
1.5386682734412156,
11.550076923231254
],
[
-1.2752017892464363e-17,
6.1788981531348165e-18,
9.791729681363242
],
[
2.0667705041337108,
1.5386682734412156,
7.971475454243244
],
[
2.678369969375722e-18,
-1.0614532647432467e-17,
13.370331588213144
]
] |
[
true,
true,
true
] |
Cl2O2Ta2
|
ClOTa
|
ABC
|
[
"Cl",
"O",
"Ta"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
73,
73,
8,
8,
17,
17
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1557"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4077/MD_6866458656909023890644077.json
| null |
{"efermi": -0.30343915583851594, "id": "MD_6866458656909023890644077", "wf": 4.827502925852489, "hash": "6866458656909023890644077726522966186247589860864622461499666220029985221905326889106430118544335124991562113661746661471361119817894806468620563157709867"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1088271911763057713684961
|
10882719117630577136849612495072261683546980699994141354448288050451440392572273531016399526348409869963810477658776284368504863841930272557660612471540213
| 2025-04-16T21:51:00
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -21.296201
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3637479122673165295274033
|
3637479122673165295274033554115352098221093943956511698573260726842121210146205316504285573111648457467026720141879873133127520160890080378961220910354406
|
12065188246555208598608099406588952989898530689220884959756641489206874775422949492288827512076936058305671501734199815924570556041175497476205273400855433
|
[
[
5.850937491816398,
2.5063682934807346e-19,
0
],
[
8.804399355624001e-18,
6.0447750441386,
0
],
[
2.043110499113585e-18,
0,
16.423945215957783
]
] |
[
[
2.925468715286098,
2.877356787815485e-8,
8.211972584093138
],
[
-2.8854172852241326e-8,
3.0223875067553663,
8.211972654196593
],
[
0.7182925720117914,
0.7611429736221894,
7.631436104683039
],
[
3.643761304306896,
2.2612445581889795,
8.792509116725498
],
[
5.132644864926515,
5.283632076955222,
8.792509027685398
],
[
2.2071761328933994,
3.7835305013252385,
7.631436235654635
]
] |
[
true,
true,
true
] |
Cu2Se4
|
CuSe2
|
A2B
|
[
"Cu",
"Se"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
29,
34,
34,
34,
34
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1472"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8405/MD_3170130535940206124978405.json
| null |
{"efermi": -2.49708347440843, "id": "MD_3170130535940206124978405", "wf": 4.837617755944454, "hash": "3170130535940206124978405394063591994626440726076617951092403015981069926070413359738255783876027179053764986466560618591000043654981773422646178923360733"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5290636943828215960060972
|
5290636943828215960060972138849603438367757077576425499761082074146422022282783627887044088551555973480909737243037141962816356474479412867561592784451577
| 2025-04-16T16:06:20
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -54.704471
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8426050800461545904376592
|
8426050800461545904376592375544406518058912365284648968124793253415520551747193416929792734472259547748210528918410154120296162887244590550720126982347049
|
4160934344408806542712528627968251731521171865867830134302577818459915711340978127699733513250141565193987258613834932729913870719363166189916221024266800
|
[
[
3.0695898871037586,
8.501613430452592e-22,
0
],
[
-1.5347949435518797,
2.6583428214316616,
0
],
[
-1.3605875992576632e-20,
0,
22.240680345988526
]
] |
[
[
2.118044302004928e-19,
-3.6834833335076874e-18,
11.12033917461585
],
[
1.5347949435518784,
0.8861142738105527,
13.48116990901639
],
[
1.5347949435518784,
0.8861142738105527,
8.759513569730416
],
[
1.2879310794002567e-15,
1.7722285476211055,
12.42815193338344
],
[
1.2907051899525716e-15,
1.7722285476211055,
9.812525846812333
],
[
-1.351219058206723e-18,
1.0153223407249963e-17,
14.743400641916846
],
[
2.535341735093323e-19,
4.736890626786338e-18,
7.497277392490452
]
] |
[
true,
true,
true
] |
C2F2Ti3
|
C2F2Ti3
|
A3B2C2
|
[
"C",
"F",
"Ti"
] |
[
0.2857142857142857,
0.2857142857142857,
0.42857142857142855
] |
[
22,
22,
22,
6,
6,
9,
9
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1919"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1596/MD_7555847196681828147431596.json
| null |
{"efermi": 1.1780494172579958, "id": "MD_7555847196681828147431596", "wf": 4.537062608286843, "hash": "7555847196681828147431596782392306362470187699970604630095230747182549655225369298351743778026372816243012496747367375737009039572969733335235608927278349"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5291921736228826893142909
|
5291921736228826893142909758479774091278361614948407861623545196235941094336151074812656621330580333226756507890161991725506769288018516802597685764613172
| 2025-04-16T15:44:05
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -18.72137
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_6837580224349019025633785
|
683758022434901902563378598278748063150745801609071045277237069204156382870498290568641748914192087533170690956907235503510971328810836384128014538256155
|
1214222895075912674845570223679502074083112490335802281576193525853445394633395924107596177988231319959581842576762198084177168911664596473839175926248944
|
[
[
3.314080140060022,
-1.3766750659241992e-21,
0
],
[
-1.6570400700300114,
2.870077591469469,
0
],
[
1.451563570118911e-20,
0,
17.43109266588391
]
] |
[
[
8.663923088644331e-16,
1.9133850609796457,
7.5050388928505685
],
[
1.6570400700300103,
0.9566925304898228,
9.926053773033534
],
[
-7.599396533619178e-20,
8.254719998985913e-21,
8.715546332942077
]
] |
[
true,
true,
true
] |
CSc2
|
CSc2
|
A2B
|
[
"C",
"Sc"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
21,
21,
6
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_58"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9574/MD_5178006521512506426499574.json
| null |
{"efermi": -0.5157567103138507, "id": "MD_5178006521512506426499574", "wf": 4.0980652082247575, "hash": "5178006521512506426499574960176604681421995157675323138267818416211026116886177363950438105929140542773778771343180667051795033968898762426693270079921044"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5274478361236059093158078
|
5274478361236059093158078543157538454100019507418916244655798465466011386606880494707545585694565381982249680577133279670637847264968516819532931026964078
| 2025-04-16T16:08:40
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -29.877033
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3036385704024066911942079
|
3036385704024066911942079854793635231463793585986845669251538587160757173136961961232313261329473241271081622711943102206521855283811468712094117730656356
|
6864723524637571489371066503675643377267282583436769581965544033609602700827525662487659905620154481654895608031245927474271451887961714294695564287656920
|
[
[
3.794539175119285,
7.49875681762228e-20,
0
],
[
1.6303815844884645e-18,
3.3876776377334514,
0
],
[
-1.3362388045127942e-17,
0,
21.341805962036666
]
] |
[
[
1.8972695875596421,
-4.881910935061606e-16,
9.848541901802706
],
[
1.328019584670942e-16,
1.6938388188667257,
11.493266645315787
],
[
1.8972695875596421,
1.6938388188667257,
11.055626704525288
],
[
-5.904544387710022e-18,
-6.975711727778761e-17,
10.286179008581488
],
[
1.8972695875596421,
1.6938388188667257,
7.843512791992766
],
[
5.050197533996694e-17,
-1.5779214141383148e-17,
13.498291343288182
]
] |
[
true,
true,
true
] |
I2Ni2O2
|
INiO
|
ABC
|
[
"I",
"Ni",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
28,
28,
8,
8,
53,
53
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2370"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0577/MD_8041056432375907702770577.json
| null |
{"efermi": -0.8647916196194532, "id": "MD_8041056432375907702770577", "wf": 4.9910836462273345, "hash": "8041056432375907702770577374546004303500279517042979045549922117447639146877851754498585449403917281016475201175429021281901447398543124970882030489995391"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5281472836008544290633926
|
5281472836008544290633926148321189418313127985580054562847493531835438073259493009762756485551684011417564787027331562368963947393678841261076076827813230
| 2025-04-16T16:07:25
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -30.157348
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_9718978322338894991255437
|
971897832233889499125543738357313250531712963512894763769096482531353295081700873132272547512687181229396715699773808949530330540870665373300549993222631
|
1631429175498792478694718748519341501014605415358313198874977765777230207239506979694968230355445309882922734513298710410978319992455497044238995114681961
|
[
[
6.426848511278216,
-1.2688793973908672e-18,
0
],
[
-2.0807138623914926e-17,
6.539981576350786,
0
],
[
1.0619124559390794e-17,
0,
16.596196653372033
]
] |
[
[
3.2134242338959855,
-5.467427067130159e-8,
8.298098451881668
],
[
4.5251217075578506e-8,
3.2699907400532315,
8.298098446207938
],
[
0.8885294343387444,
0.9430754649977263,
7.72661681309992
],
[
4.101953669278803,
2.3269152356802056,
8.869579828860317
],
[
5.53831910077422,
5.596906028688642,
8.869579717429435
],
[
2.3248948732722403,
4.213066249847934,
7.726616688395012
]
] |
[
true,
true,
true
] |
Ir2Te4
|
IrTe2
|
A2B
|
[
"Ir",
"Te"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
77,
77,
52,
52,
52,
52
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_709"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8152/MD_6795521933980722901108152.json
| null |
{"efermi": -2.228439270044249, "id": "MD_6795521933980722901108152", "wf": 5.009101561790219, "hash": "6795521933980722901108152345764313512885273708658861915461442213753490935232897281302622282892367771601585900422557562061898022361166328094674261227282071"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1089404033592952395116327
|
10894040335929523951163271474631842583795470904262452328590227487210349684139820777420277794734933978627431473720452589813070590445201043282505812551721733
| 2025-04-16T16:33:14
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -27.264574
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8221253342604916733524766
|
8221253342604916733524766081373407944784768533512189183758000211850855500291829021910252445154728674100641154893231609494048015565646165926408508371758258
|
5432674699203960877793898562931169563725242280719172778038011031628079172964503877903252534972651267423532341670545958097349135997413207270575686092287853
|
[
[
3.446558586110485,
1.9705927962031412e-18,
0
],
[
3.4391886335316183e-18,
3.446760794050968,
0
],
[
6.33428471453608e-17,
1.1216628936742449e-35,
17.35943304
]
] |
[
[
3.1535456708635517e-17,
0.0025319372225372444,
8.684375420001645
],
[
-2.9783544747221726e-15,
1.7266329588744278,
10.18246282969361
],
[
1.7232792969240416,
1.7254370161451025,
8.684357619249276
],
[
8.975179780374734e-16,
1.7266447763334611,
7.186266129856329
]
] |
[
true,
true,
true
] |
Fe2S2
|
FeS
|
AB
|
[
"Fe",
"S"
] |
[
0.5,
0.5
] |
[
26,
16,
26,
16
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_185"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6634/MD_2503461976976038537096634.json
| null |
{"efermi": -1.3849263510668117, "id": "MD_2503461976976038537096634", "wf": 5.16301112623356, "hash": "2503461976976038537096634185336705598193315773938596621293915224842303182128829825898490183339637652820210040472620096469348962073354751558502325339845539"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1035176380940727098947123
|
10351763809407270989471230564250825854609342319445393728470230016463452100231164661707788013379690755392142015590943155027438350875538365903386672818967563
| 2025-04-17T18:06:06
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -29.81705
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1140869135929685207729394
|
11408691359296852077293940508385872112977065994552237923870504322332879000135706789900952668538368877688297192410438944412917625230984475808687318637747674
|
11788646453863224739673145527719704753169357112843832547295023718344428734955081905070262742980862679423390430643996999725250482953609405490955541736103339
|
[
[
3.0485761584782534,
1.2016946523608596e-18,
0
],
[
-1.5242880792391262,
2.640257385691194,
0
],
[
-1.041331570308434e-19,
0,
18.838005600000002
]
] |
[
[
1.3809427135578096e-15,
1.7602867170783545,
10.374939911019172
],
[
1.497633039406567e-15,
1.7594462174544947,
11.351704382745162
],
[
5.315323739175169e-16,
-4.267413285719042e-15,
9.419002799999987
],
[
1.5242880792391278,
0.8799706686128297,
8.463065688980874
],
[
1.5242880792391276,
0.880811168236686,
7.486301217254896
]
] |
[
true,
true,
true
] |
H2FeO2
|
FeH2O2
|
A2B2C
|
[
"Fe",
"H",
"O"
] |
[
0.2,
0.4,
0.4
] |
[
8,
1,
26,
8,
1
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_112"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2447/MD_1230920454534690813672447.json
| null |
{"efermi": 0.15241953384530305, "id": "MD_1230920454534690813672447", "wf": 1.9864124214535623, "hash": "12309204545346908136724473377225449103896592059540625328785903226852599588419438873774020548638167492852420911753377335146940117375747231534546682329990375"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1035081425237855149372910
|
10350814252378551493729101269390923029833289560495896150776071588999339374501347110607731084111092881214880973524360908491149473483926142695256635912577249
| 2025-04-16T17:09:36
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -24.201089
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8141708265265082351516866
|
814170826526508235151686670135186319233369630643987858539477638683959055633268860517104469790884696787409696212999553398644943536859228788540066836942466
|
6393435096066563663292899725681969958763572465653822943979047878441302394467618816952721050981208203439465692715929793807536262378498439161026772190234549
|
[
[
4.050732304061319,
-1.938348869403042e-18,
0
],
[
3.2847085733733557e-19,
3.2570559827168997,
0
],
[
1.2561621976406398e-17,
0,
21.341805962036666
]
] |
[
[
2.025366152030659,
1.1817317257303632e-16,
9.981327696446472
],
[
7.958274183915447e-17,
1.6285279913584496,
11.360441781553401
],
[
2.025366152030659,
1.6285279913584496,
11.189958903362646
],
[
-2.6639714163740648e-17,
-1.7053945193991074e-16,
10.151819806622676
],
[
2.025366152030659,
1.6285279913584496,
7.276621810990185
],
[
2.1294398128591776e-17,
3.180714334813575e-19,
14.065155799005128
]
] |
[
true,
true,
true
] |
Ga2I2N2
|
GaIN
|
ABC
|
[
"Ga",
"I",
"N"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
31,
31,
7,
7,
53,
53
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1259"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0846/MD_1090380464750631433440846.json
| null |
{"efermi": -1.3012982816772607, "id": "MD_1090380464750631433440846", "wf": 5.782143869696233, "hash": "10903804647506314334408466697542779077779100367484639281696509070104099990875450933174776509883372657586539230948451127999825087606757448750094749758247624"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5268612368819820192628382
|
5268612368819820192628382683545755306727424685076043948372840376497967141124916338679183626415474250989550323605321375755394247840222036843458862456326260
| 2025-04-16T17:49:49
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -42.664097
|
[] |
[] | null | 0.690497
|
unknown
| null | null | null | null | null | null |
CO_8019209652722032251071889
|
8019209652722032251071889533764925647381889895604875547877091880636479977688707636242463364375645224110857953535986960365928102899032693530557151602001096
|
9120279085878268851920241777785436305429204229347416394656124505504662057166415363359844019296089556300308659190429229342250842938578182384056201140261528
|
[
[
7.2015427468693485,
5.148639808700299e-16,
0
],
[
-3.6007713734346742,
6.247012958341752,
0
],
[
5.99872249426741e-18,
0,
18.411642845202184
]
] |
[
[
0.000011716882017365228,
-0.002128463626715466,
9.15493188617855
],
[
-0.0014064021990844195,
4.1662681673167015,
9.151094872960664
],
[
3.601279643675611,
2.0824153127136045,
8.32671327258445
],
[
3.5990775910381756,
2.081493572729886,
10.640440902899018
],
[
2.566668225832611,
0.29223898336255383,
7.457057768223414
],
[
5.666492791843176,
2.0801266413232584,
7.456613783937425
],
[
2.5710105910299696,
3.8742083070753632,
7.457103154975717
],
[
4.847086625357265,
4.247299399823012,
10.804842673512912
],
[
1.1145986942599966,
2.0836381505195862,
10.803992595542033
],
[
4.841353931781932,
-0.08176339332604615,
10.8045025605193
]
] |
[
true,
true,
true
] |
Bi2P2Se6
|
BiPSe3
|
A3BC
|
[
"Bi",
"P",
"Se"
] |
[
0.2,
0.2,
0.6
] |
[
83,
83,
15,
15,
34,
34,
34,
34,
34,
34
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2850"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8779/MD_9547053571867974577328779.json
| null |
{"efermi": -1.4627613046615722, "id": "MD_9547053571867974577328779", "wf": 4.8616998700835135, "hash": "9547053571867974577328779633965652134041105701885331618232146090256366382816247179842708854411321192782329486363439689563591543737873562703583101601880350"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1090308988530544357774026
|
1090308988530544357774026538732693646745499492242446294136045375230785021758754321718333675195277672903957426338889259462166993880250508912997171378500387
| 2025-04-17T17:35:57
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -23.477192
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3264175687657319590525336
|
3264175687657319590525336342075999984668301433376138016746986904380933271102867673528264446730659688651735487453089772710304873068698636984134683566992390
|
10642877932326769672275400677047627455261290646372269394503682352965965937650839076152688384079693772910183279100214630486443737971974626766856010357678877
|
[
[
3.8848541637574927,
-5.486255887157562e-18,
0
],
[
8.487366396607724e-17,
3.8876048841697832,
0
],
[
1.538199585470185e-16,
0,
17.78751582
]
] |
[
[
7.691027484004149e-17,
-0.00009591821602700133,
8.893718836482659
],
[
-1.5660060130675376e-15,
1.941385446479391,
10.646562929173612
],
[
1.9424270879625658,
1.9435273570875415,
8.893773149319822
],
[
-2.1097430037762507e-16,
1.9457502019853876,
7.1409222794395895
]
] |
[
true,
true,
true
] |
Se2Ti2
|
SeTi
|
AB
|
[
"Se",
"Ti"
] |
[
0.5,
0.5
] |
[
22,
34,
22,
34
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1793"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7018/MD_1055561027622120864977018.json
| null |
{"efermi": -1.2999161142375102, "id": "MD_1055561027622120864977018", "wf": 4.9807445809640285, "hash": "10555610276221208649770185691378687295466086250623751505130439080218083306459046805732771880065294030970662157949882841134538848320878374727503110829446873"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1090309189683330039262447
|
10903091896833300392624471599522274951954735958426286028249910329827840391687862554917962333742259679979989455951481938333428237796585042820830286043546827
| 2025-04-16T20:35:24
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -45.240269
|
[] |
[] | null | 2.640125
|
unknown
| null | null | null | null | null | null |
CO_9356588551357715222532163
|
9356588551357715222532163080296150916964388721775182020111747103826081377478905186655410260020485694613857001509077074968006009749582416062172877636795728
|
9589385070060107766185789608165715478703313184053534582916640696967510821396579328843381711722169247666823165743772077099097077839071442394117366521490131
|
[
[
6.819438738625564,
-5.223128004036175e-18,
0
],
[
4.2295468248684007e-16,
6.822041445979848,
0
],
[
1.0784154530791323e-15,
1.0784154530791323e-15,
17.61186088641994
]
] |
[
[
6.267063319372339,
5.6702097450156765,
9.024601575069157
],
[
3.013412323334023,
4.804054335730049,
8.458006080088497
],
[
5.411408742934431,
2.405700558776469,
8.441393840931765
],
[
1.0557989323404762,
5.211219461481587,
8.434147339261674
],
[
6.258540795522079,
5.690920663212272,
10.712385574449792
],
[
5.824218125515258,
0.448674795040477,
8.3994063862709
],
[
5.01400607091366,
4.4069150202317315,
8.353910383370101
]
] |
[
true,
true,
true
] |
Au2MoO4
|
Au2MoO4
|
A4B2C
|
[
"Au",
"Mo",
"O"
] |
[
0.2857142857142857,
0.14285714285714285,
0.5714285714285714
] |
[
42,
79,
79,
8,
8,
8,
8
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3397"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5168/MD_2487788558687730378405168.json
| null |
{"efermi": -3.814533844246537, "id": "MD_2487788558687730378405168", "wf": 5.269156179236991, "hash": "2487788558687730378405168331026749227460893640514084256739103015987606982380501271099590730149669311477715713911558941947484671740619426216505504120025696"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1035782747073589757286964
|
10357827470735897572869649014490983986561914043339532204323281847935356650231280250137698344290198299389537030349771801001348763189227620375216327754970007
| 2025-04-16T20:47:06
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -10.592234
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7630968762317657878006907
|
7630968762317657878006907021762057680743971633704560549672421202549947126757976946904966126839984605628153445142440288445517145862713713452313221816879820
|
1807015745990637266189150936784039155385540035171436451126983351970491125349960089124810479498019325051699907067135808466047390981901674721229341029634621
|
[
[
4.201834105136119,
-4.840848111600391e-19,
0
],
[
-2.100917050167905,
3.641748403345262,
0
],
[
5.894227815802168e-18,
0,
18.85580293064
]
] |
[
[
-0.00020021470428881842,
0.0004794009688298862,
7.370075880958942
],
[
0.00020019746776424045,
2.4273528700875286,
11.486898167156983
],
[
-0.001912770843334606,
0.0014947722951322304,
10.233599188867867
],
[
0.0019128501319808134,
2.4263374324676263,
8.623623005774704
]
] |
[
true,
true,
true
] |
I2Pd2
|
IPd
|
AB
|
[
"I",
"Pd"
] |
[
0.5,
0.5
] |
[
53,
53,
46,
46
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_340"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5435/MD_2266550575810532900835435.json
| null |
{"efermi": -0.7072274488906147, "id": "MD_2266550575810532900835435", "wf": 4.605001676591524, "hash": "2266550575810532900835435457994657350912078341046487913558896308194124812963773907709281883715439466232879477596840200286399141462277014744071605629859856"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1035641803018111193515781
|
10356418030181111935157819588378172245320727665122254042601077907993612640991220916850843984362416478106504545536505977548253890677350548928896949441155513
| 2025-04-16T17:42:42
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -20.477005
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4687105402342920561666587
|
468710540234292056166658781119273247870238747461083115285062105477136491629700583442888142868779046704283837527292084598269810377191186664858485329026697
|
7754823054759843100485813226347470574400745148999758444256796250706053891868953266618200732032478575971212318829491827776768545155248686056601903091773285
|
[
[
7.552084474664289,
-2.814839044058633e-18,
0
],
[
-3.7760422373321454,
6.540297006585333,
0
],
[
-7.89374952947074e-21,
0,
18.47848961714012
]
] |
[
[
3.7760422373321463,
2.1800990021951114,
9.23935355198053
],
[
3.465370425766964e-15,
4.360198004390223,
9.239136019909704
],
[
3.6293780840940144,
0.00011245615891482768,
7.502030482092036
],
[
1.9614505851754795,
3.397107157741936,
7.502030482092038
],
[
-1.8147864319374256,
3.143077392684449,
7.502030482092038
],
[
3.629378031180469,
-0.00010747297129947239,
10.976459198718656
],
[
1.9612601474184872,
3.3972171681314287,
10.976459198718656
],
[
-1.8145959412669619,
3.143187311425163,
10.976459198718656
]
] |
[
true,
true,
true
] |
I6Pt2
|
I3Pt
|
A3B
|
[
"I",
"Pt"
] |
[
0.75,
0.25
] |
[
78,
78,
53,
53,
53,
53,
53,
53
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1697"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1814/MD_1696958790542713027771814.json
| null |
{"efermi": -2.2437578760655397, "id": "MD_1696958790542713027771814", "wf": 5.0829635869294165, "hash": "1696958790542713027771814053966306277310492843090598375689574445911595976405371957977854775236810376607800755078807332450506348587291098079782685804416947"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1090839565230016594190271
|
109083956523001659419027162940081634172947417792673927116128746199239318911713535039886412549569348833819363121676055591959314663039221528146656867752080
| 2025-04-17T18:26:41
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -22.912196
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1322305931201015427583046
|
13223059312010154275830461983585408846590937011625592704455894345059634306441273125223394519348687175300648589811302969160099604798983700899697401666226697
|
5247969822657878623944923201518709713370840154357778994825691705491793917065569365806753735148684050899722984373663898392561382648748144055146480683436709
|
[
[
3.5144162609484337,
3.1346041191949164e-19,
0
],
[
2.133195745426349e-16,
3.514416260948426,
0
],
[
-3.433219320693422e-19,
0,
18.57796031280393
]
] |
[
[
6.660692050964676e-16,
5.73688851311198e-16,
11.51767409795385
],
[
1.7572081304742173,
1.7572081304742135,
7.0602862592490085
],
[
1.7572081304742175,
5.555324700505955e-16,
9.288980209919742
],
[
6.658103151527091e-16,
1.7572081304742138,
9.288980209919742
]
] |
[
true,
true,
true
] |
Cl2Re2
|
ClRe
|
AB
|
[
"Cl",
"Re"
] |
[
0.5,
0.5
] |
[
17,
17,
75,
75
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2094"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8758/MD_1295222109868254936568758.json
| null |
{"efermi": -0.877535646705357, "id": "MD_1295222109868254936568758", "wf": 5.357858088814093, "hash": "12952221098682549365687585370470261657881989375283868769276558637718403614114463402068779589627999632100694451717995262939326243023347199562372797374099701"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1090254120313408014000125
|
10902541203134080140001251827721245240952649049417209214938361272190843487248856955955921634974534694800506549537924386764137010503962511193133869190948728
| 2025-04-16T16:30:52
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.811652
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4940331860482377551404215
|
4940331860482377551404215595639834025055946011656694593848623106441287161311198370213782707817655063913997570631494467453325421347832018865959331863891649
|
6626721851480821282382643539941254092101128513568236791970686260197465692177903855600139939602852693823905050834574662461254240733333842389193490390058034
|
[
[
3.7075250266394386,
-7.575450656876256e-20,
0
],
[
-1.8537625133197198,
3.2108108582363304,
0
],
[
0,
0,
18.823797729127772
]
] |
[
[
1.571447045346207e-19,
-5.436771069383636e-18,
9.411898864613459
],
[
1.8537625133197189,
1.0702702860787774,
11.323649769470373
],
[
6.836261253935283e-17,
2.1405405721575548,
7.500147959592609
]
] |
[
true,
true,
true
] |
I2Nb
|
I2Nb
|
A2B
|
[
"I",
"Nb"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
41,
53,
53
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_551"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4176/MD_6466392977301939826184176.json
| null |
{"efermi": 0.8968973595976211, "id": "MD_6466392977301939826184176", "wf": 3.539057970600182, "hash": "6466392977301939826184176405790762340394216671942181204494051296287413252469855261427164268009446090975625375464933631081355122848664543323126360914881391"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1090656795436946859053381
|
10906567954369468590533816641191928031349533208679464862985987438033034430407474369974794699593411994976262661984480921888845615446546818244435988704851788
| 2025-04-16T21:44:51
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -9.018287
|
[] |
[] | null | 0.82878
|
unknown
| null | null | null | null | null | null |
CO_5989663940253306033967743
|
5989663940253306033967743927465463865310374828413351387996646983829623707049159453690834324457759678337097125072007696485528234851709007928293623851324722
|
4179943409483474724815572621043814369064207988407685530041851229780735754266104610372469683476395127686726424532649922790717634747266298326538360899619553
|
[
[
4.443145315842252,
9.432044503056191e-20,
0
],
[
-2.221572655383131,
3.849088688955412,
0
],
[
4.409407164335298e-18,
0,
18.85580293064
]
] |
[
[
-0.0008769417222306004,
0.0006027889428608844,
7.236983730632602
],
[
0.0008766822350900394,
2.565456384124391,
11.620159102025472
],
[
-0.00147941256091265,
0.000990798909672658,
10.104166601188677
],
[
0.001480736847010752,
2.565067595412529,
8.752876557728513
]
] |
[
true,
true,
true
] |
Au2I2
|
AuI
|
AB
|
[
"Au",
"I"
] |
[
0.5,
0.5
] |
[
53,
53,
79,
79
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2923"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2546/MD_1324923342598031165462546.json
| null |
{"efermi": -0.9557837523314114, "id": "MD_1324923342598031165462546", "wf": 4.587751345145904, "hash": "13249233425980311654625464897960747737934792741832604091199373650541431474082577191254022488923918014732508274177307320578428654026566585492003460187535507"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1090973196973790389668329
|
10909731969737903896683298960693314445500071246145851342615317014325944442483001019552780698240437608406590422288447943451064980188324993474019061236837226
| 2025-04-16T20:15:53
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -20.445247
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7130339606183983136013512
|
7130339606183983136013512429861450531082777216764827880868429860383559152801680486588218609862316645100808370368524974907933571770891002227843122031185218
|
10099167203577704399235277890204706088063623061977195679925280153607369427786859118965493517048013838503749748052801496688668182284082635470405797557558227
|
[
[
3.221028583038014,
-6.950950114472712e-19,
0
],
[
-1.610514291519007,
2.7894925792267142,
0
],
[
1.0100810410155006e-17,
0,
19.5
]
] |
[
[
5.091586891229367e-18,
2.790580487463791e-16,
9.82791388459995
],
[
1.6105142915190067,
0.929830859742238,
11.375473354778096
],
[
-5.194157158117197e-17,
1.859661719484476,
8.046425940288014
]
] |
[
true,
true,
true
] |
MoSSe
|
MoSSe
|
ABC
|
[
"Mo",
"S",
"Se"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
42,
16,
34
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_465"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7631/MD_3796597920229512157547631.json
| null |
{"efermi": -0.4359145711690403, "id": "MD_3796597920229512157547631", "wf": 4.799786119717782, "hash": "3796597920229512157547631632309431476615249015941310702389558999615248180811128287311661150780962398955751855914473472922875521377224495264125568021754157"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1036134568190674099479410
|
10361345681906740994794106851000552787670486302938046782547846423645126462004502621356891147360481912234438522880024372881785237586724702837764411398668043
| 2025-04-16T21:57:13
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -57.092088
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7848889795059277989521948
|
7848889795059277989521948881423212859683761793097737086549648626578372125116393436797247105246599277825942146881147360672207585864363545445079089555732138
|
2711435416777254974624416016140103528535197989167706108812405604536448244813052862262399653596023347088163558125552208850925537374823240536321707510570697
|
[
[
2.924438731478407,
-2.9916299145172496e-18,
0
],
[
2.555489520393776e-16,
4.104853523300065,
0
],
[
1.2686958252153693e-15,
1.2686958252153693e-15,
20.719375187991915
]
] |
[
[
2.9149989104860916,
0.18420518315516088,
11.10729371168653
],
[
1.4529286557814471,
2.21596599400091,
9.60706249866284
],
[
2.9151570029048868,
2.232917980150236,
10.935363410077963
],
[
1.4527834871056229,
0.1672680452502344,
9.77892609493531
],
[
2.91515810309825,
2.186022496610797,
8.269948902584387
],
[
1.4527606746935753,
0.213886870747368,
12.444443877078866
],
[
1.4527073812927598,
1.0820500664081965,
12.89203912708053
],
[
2.9151824423586152,
1.317758782585471,
7.822587416999397
]
] |
[
true,
true,
true
] |
H2Mn2O4
|
HMnO2
|
A2BC
|
[
"H",
"Mn",
"O"
] |
[
0.25,
0.25,
0.5
] |
[
25,
25,
8,
8,
8,
8,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_793"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5953/MD_1133513681107879548105953.json
| null |
{"efermi": -0.8515099244367754, "id": "MD_1133513681107879548105953", "wf": 3.590506568666421, "hash": "11335136811078795481059536759788111088551947058803124006987681434143209087472837124751825205098278110929216893616485042064301397465865150078589373678135490"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1091157912884039885414884
|
10911579128840398854148845387703901097709389806838342931007314724624088479024466078170459022170681923435002212928702136344058889533496049699778018892605435
| 2025-04-16T18:49:22
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -16.594333
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_6928392707637367464866739
|
6928392707637367464866739968612480005516185546312425534832685257493718118083960310710654651818370671150136280604436475799838342673969484924872416632749311
|
2664856971107937652139500492800729548190876352386330697620458599749758934007914666379130915472969676748525287166906671825451696335738692996949072233426446
|
[
[
4.028525091776978,
-9.621818877233399e-19,
0
],
[
5.559403471843651e-18,
4.028525006704886,
0
],
[
8.8029928058424e-19,
1.5965335505846521e-38,
19.12950360212944
]
] |
[
[
4.40149644360977e-19,
-4.428615836561914e-17,
9.5647517687879
],
[
1.7268163764509074e-17,
2.014262503352443,
11.187813276409544
],
[
2.014262545888489,
-4.70457431963866e-19,
7.941690410819047
]
] |
[
true,
true,
true
] |
MoTe2
|
MoTe2
|
A2B
|
[
"Mo",
"Te"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
42,
52,
52
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1818"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7940/MD_1335602956443237628547940.json
| null |
{"efermi": -1.3465387441248144, "id": "MD_1335602956443237628547940", "wf": 4.417954352911142, "hash": "13356029564432376285479408269236161601886936293015440006558046571039212254893007300682876583844747360962432304495690214085874259053087962204004290827684483"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5301428554415298101776930
|
530142855441529810177693017772013172120771630381711020763873452337079785715854637514625127678588761047819975025906248523812750020892769194043576930632867
| 2025-04-16T17:09:42
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.169762
|
[] |
[] | null | 1.438136
|
unknown
| null | null | null | null | null | null |
CO_1540039485667309818996816
|
1540039485667309818996816418148050878795875577856791547224537076568707414934388966468508522858342985595397554253173846703318401120670397281929267855603651
|
12521279033726214353587292702816100926430431024762564091037114714236259757857074463577040417624947980699001003171750069178887480456210860066180869604229545
|
[
[
3.781565649595928,
-2.256484315866403e-19,
0
],
[
2.708490360552554e-18,
3.7815656495958523,
0
],
[
4.537824186471096e-19,
0,
18.45068109219035
]
] |
[
[
2.268912093235606e-19,
0,
9.225340546095412
],
[
-1.6295173221941144e-16,
1.8907828247979261,
10.762349544134944
],
[
1.890782824797964,
-4.2073830380511475e-19,
7.688331548055941
]
] |
[
true,
true,
true
] |
S2Sn
|
S2Sn
|
A2B
|
[
"S",
"Sn"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
50,
16,
16
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3194"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5370/MD_7450018547499833469405370.json
| null |
{"efermi": -2.519394516836699, "id": "MD_7450018547499833469405370", "wf": 5.398512945891386, "hash": "7450018547499833469405370502954861281416591890666960661636127833825321429646949319362975177711509955392542071976751179652218348903537842258219055870961466"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5302769222097962276989586
|
5302769222097962276989586823905806615772226016313207006179351158931131751001159514534236121638680724302310189045876130471194769768947345694938498334284259
| 2025-04-16T21:12:44
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -36.534537
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_5422722309850888778886237
|
5422722309850888778886237217834975434441447422879648270334191066000969953457434773868462250720760857964672705145463960454884637547243751334228874129451091
|
7494739583806374180091394239237036012292731647537700256865036297053522392008457842139562458639438621337962675202416650640053394968276062407725382009463501
|
[
[
5.928464000310549,
3.567615975670664e-18,
0
],
[
-1.642025112550793e-19,
3.747961929061413,
0
],
[
3.656356201948722e-19,
0,
21.618740827152408
]
] |
[
[
3.7401289080385642,
0.936990377315852,
12.469374089802299
],
[
0.7846299541107931,
2.810971586167319,
9.149379379807991
],
[
0.78398760922456,
0.9369905104402729,
11.295316381582797
],
[
3.7407678477008064,
2.8109714354285664,
10.323426166465273
],
[
2.183908584503012,
0.9369905941077455,
7.539144814648071
],
[
2.340853894572935,
2.8109713920338466,
14.079595671930987
],
[
-0.6252327164810116,
0.9369905541789488,
7.553662754384091
],
[
5.1499802243706165,
2.810971396812145,
14.065082562925355
]
] |
[
true,
true,
true
] |
Te6Ti2
|
Te3Ti
|
A3B
|
[
"Te",
"Ti"
] |
[
0.75,
0.25
] |
[
22,
22,
52,
52,
52,
52,
52,
52
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2042"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6446/MD_7695631373872550374936446.json
| null |
{"efermi": 0.5758182130218286, "id": "MD_7695631373872550374936446", "wf": 4.6960050345366104, "hash": "7695631373872550374936446625577177957200758533315722702689325123599605944344873538855564200284106964222363881562491040266117238212680518243725419312455673"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5306231881523317910678915
|
5306231881523317910678915124984762127255235511272930834052818875787429221090627682588313734963623322580357394614452253211893129189643102050562025314500705
| 2025-04-16T20:58:52
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -57.646984
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_6691651845175679331536256
|
6691651845175679331536256642400692226023305492714383608802595063447392620430820320202002397025366046576994312694774670030166935420307158562377180889587575
|
8545535082742179597548562134544115763346549397147361483201455461081323330593124224135834605085615445461012410906314384002894492718031329893369567582185934
|
[
[
5.001427370488277,
2.887987238813152,
0
],
[
5.001427370488277,
-2.887987238813152,
0
],
[
8.710543919462976e-18,
0,
15.000000000000002
]
] |
[
[
-0.26423377304306656,
6.871175358480023e-16,
7.500000741584803
],
[
1.6673981714771677,
5.172608477347606e-17,
7.499998047125359
],
[
2.632839251302445,
1.6731685151812146,
7.500000729063486
],
[
2.632839251302445,
-1.6731685151812143,
7.500000729063486
],
[
4.035726687439784,
1.6731675603496328,
7.500000733184115
],
[
4.035726687439784,
-1.6731675603496325,
7.500000733184115
],
[
5.001167299802975,
1.937529407862354e-16,
7.499998022815944
],
[
6.932797532187575,
3.006140063187147e-16,
7.50000073684825
]
] |
[
true,
true,
true
] |
C6As2
|
AsC3
|
A3B
|
[
"As",
"C"
] |
[
0.25,
0.75
] |
[
6,
33,
6,
6,
6,
6,
33,
6
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1861"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7457/MD_1193737129781354170117457.json
| null |
{"efermi": -1.6323389657154643, "id": "MD_1193737129781354170117457", "wf": 4.123116434890729, "hash": "11937371297813541701174574038514431414499155681077563479238170378846425439422195791423364999642502965566455891881873703848294981023867690077832044482341024"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5307815090905550640522690
|
5307815090905550640522690158598123994168580708978367786964772793832923814808752973218680588262101054539191814697587775651252401793322353787851966072315758
| 2025-04-16T20:41:37
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -24.196023
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8728512026945062210721852
|
8728512026945062210721852734564347314055352392829268332504332968512323213867883514527874144609888452145403342221378981338335160524156196242050911205011200
|
5114421212207782241985815492776850158644194065903623094380137837386862142293687463272777880088093412308479132986687071662477920294157649071117443315677517
|
[
[
3.2303110485743955,
-5.248781490505121e-19,
0
],
[
-1.615155524287197,
2.7977278970961126,
0
],
[
3.6543376725884965e-18,
-1.2472873839496427e-38,
18.838005600000002
]
] |
[
[
1.6132865574070356e-15,
1.8640415622741202,
10.415624827025368
],
[
1.6511342105328407e-15,
1.864277319412348,
11.388771581857966
],
[
5.700094095380396e-16,
3.7964286842134186e-11,
9.419002799003234
],
[
1.6151555242871989,
0.9336863350136265,
8.422380771865626
],
[
1.6151555242871987,
0.9334505775425962,
7.449234013932961
]
] |
[
true,
true,
true
] |
H2CuO2
|
CuH2O2
|
A2B2C
|
[
"Cu",
"H",
"O"
] |
[
0.2,
0.4,
0.4
] |
[
8,
1,
29,
8,
1
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1370"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7754/MD_1329199886543592871537754.json
| null |
{"efermi": -1.2489693202858962, "id": "MD_1329199886543592871537754", "wf": 2.7252244461094395, "hash": "13291998865435928715377541771376033025370230620903526339911818364843734738890121485406466586504619017062233457534338268437429842614188527603090080914532913"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5309364435360694626892936
|
5309364435360694626892936957764052975083609704579950991734268627388885980659327393776039760001471064691255600525380203661383464437306079804117904701533592
| 2025-04-16T18:29:57
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -12.906357
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1329901348425395770588568
|
13299013484253957705885682232404409456235929669002348359978912674039100046169273326462021898913658939693560706627842332534938861743812953805245794067691642
|
769486044461819278367576834798974904654146126798595214334650636746911821938694053618577397382633028581561505396806669407358363436667924818837619822940063
|
[
[
4.180912129076792,
-2.4749115019630646e-18,
0
],
[
-2.0904560621501926,
3.6262138584178607,
0
],
[
1.2893859461262236e-17,
0,
18.85580293064
]
] |
[
[
-0.00024097877786529023,
0.0011219919629724766,
7.885640990632458
],
[
0.00024097111436568888,
2.4163542114284144,
10.971350597252444
],
[
-0.0011871097640882811,
0.0016219953110405009,
10.514774985613982
],
[
0.0011871024501508118,
2.4158535526826426,
8.342435575187706
]
] |
[
true,
true,
true
] |
Ag2S2
|
AgS
|
AB
|
[
"Ag",
"S"
] |
[
0.5,
0.5
] |
[
16,
16,
47,
47
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1127"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2949/MD_1283899886026320197972949.json
| null |
{"efermi": -2.6721944708990515, "id": "MD_1283899886026320197972949", "wf": 5.738391463235535, "hash": "12838998860263201979729498391933364615056647603127995030456227020310862916594769216070975421501576670988935665190007845508926260946851845106640048314522201"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1036280432426024533729324
|
10362804324260245337293243596659432793159555140253251985591073541422589782873762865730530146602843533130323267983994083398077186533428153808485065092979916
| 2025-04-16T16:42:03
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -45.4698
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8830086529742020575048728
|
883008652974202057504872814814197912722720331630417469859204721517681072187146464906662850815252158618067941450887466229340050337013457685243986545872197
|
7960778577535762152776784613995814782722817312000713936397643877056246254040169759545122277362773458868513458070933261732213690783934808530482329570600323
|
[
[
3.635708026400134,
6.884906626569573e-19,
0
],
[
2.2193441919560626e-16,
3.635708026400134,
0
],
[
1.3627061920335906e-15,
1.3627061920335906e-15,
22.25468099018198
]
] |
[
[
0.0773802678514157,
0.07738026785141564,
11.127136074223513
],
[
1.895825747347309,
0.07754782222841614,
9.410445888587253
],
[
0.07754782222841612,
1.895825747347309,
9.410445888587253
],
[
1.89582249098762,
0.07754266089322076,
12.843672625825308
],
[
0.07754266089322079,
1.89582249098762,
12.843672625825308
],
[
1.8954326005753084,
1.8954326005753084,
11.127084781416432
],
[
0.07847636933785092,
0.07847636933785086,
7.72081831928286
],
[
0.07846465698042615,
0.07846465698042608,
14.533338586130446
]
] |
[
true,
true,
true
] |
AlBr2Ni5
|
AlBr2Ni5
|
A5B2C
|
[
"Al",
"Br",
"Ni"
] |
[
0.125,
0.25,
0.625
] |
[
28,
28,
28,
28,
28,
13,
35,
35
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_753"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7707/MD_1074207851073569379657707.json
| null |
{"efermi": 0.2558244876509457, "id": "MD_1074207851073569379657707", "wf": 4.320259113990189, "hash": "10742078510735693796577076453092464360543498183680038642225418112144733437162217905061191924256872724935725226646916297759368590848754740234907054042519022"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1036224390086584753861026
|
10362243900865847538610268083987280986978670866640174512018605349414719343342747278631405856313583832067251705082937615198501231980659777624196541582091898
| 2025-04-16T15:42:56
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -46.706607
|
[] |
[] | null | 1.365216
|
unknown
| null | null | null | null | null | null |
CO_7116192639517762389074543
|
7116192639517762389074543839782654458999905809236985553404140379022388671239579863258466588241235012962773365814119009473401714397601295779304643512209127
|
5110629108874613069681792373115129924939172338260467309936221573709507855496500510986751578360718553252534922321398394267800841842262286385661509446480352
|
[
[
6.8380894307197675,
4.904287344343527e-16,
0
],
[
-3.4190447153598837,
5.924073023684012,
0
],
[
1.3518417355314013e-17,
0,
18.411642845202184
]
] |
[
[
0.00037682710295287213,
-0.00019526834614160717,
9.212027225389612
],
[
-0.0003796515212245147,
3.9496975352708645,
9.200415771135011
],
[
3.419179172506127,
1.974786834136569,
8.073075625708366
],
[
3.4189100992452137,
1.9746504129549307,
10.338277848512428
],
[
2.436403514041048,
0.28353125179821503,
7.457057700702109
],
[
5.375524976850184,
1.9690918931584904,
7.458273672405575
],
[
2.4462231979074582,
3.671621156729032,
7.4576041958485915
],
[
4.402265765920701,
3.665437320730738,
10.954753553421964
],
[
1.4626859411097726,
1.9811307657827106,
10.953567009320736
],
[
4.391164288209718,
0.2775590382005258,
10.95426897095196
]
] |
[
true,
true,
true
] |
P2Pb2S6
|
PPbS3
|
A3BC
|
[
"P",
"Pb",
"S"
] |
[
0.2,
0.2,
0.6
] |
[
82,
82,
15,
15,
16,
16,
16,
16,
16,
16
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3167"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7504/MD_1426374240222621242737504.json
| null |
{"efermi": -1.8828014252783052, "id": "MD_1426374240222621242737504", "wf": 5.285693966017398, "hash": "1426374240222621242737504070502795448621742550611159909940012888906777566214928327515253628645699750431535014950618615330492411584475992843805062284295154"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1092195118042719399199094
|
10921951180427193991990942403450157335611246496156896099269482142353763490437228872083962775626226284865589852480757797195211738290653852318071594491936212
| 2025-04-16T17:31:22
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -18.996348
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3613734325789615290182583
|
3613734325789615290182583970788692642134884556083555626980428720783848740692814799785482807488908064419471205621412855714018688069279869494504385840951809
|
12355778795589245166541720096306887049073405507486645166679823057256862338746988324278988299939538210217533763546616202264587597489388390464645596236794006
|
[
[
2.987783956990035,
-3.042567721506768e-17,
0
],
[
1.541457716388227e-17,
2.9877836725738303,
0
],
[
4.664270486576899e-16,
0,
18.52139177030901
]
] |
[
[
2.3321355541321673e-16,
1.925932728506464e-15,
9.26069691496324
],
[
3.0090646426669663e-16,
1.4938918362869151,
10.968674783458646
],
[
1.4938919784950178,
6.415309143356012e-17,
7.552719398821619
]
] |
[
true,
true,
true
] |
OsS2
|
OsS2
|
A2B
|
[
"Os",
"S"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
76,
16,
16
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_717"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8703/MD_1155906245791282375698703.json
| null |
{"efermi": -0.7656421210945787, "id": "MD_1155906245791282375698703", "wf": 5.104069397775965, "hash": "11559062457912823756987030715279999294753542364885184802808745292315150690769933789254616483159361839024135134818819826196717198663655092322294358081822312"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1091257947538936016882447
|
10912579475389360168824478472317097324995917464045585576367432296162373778796711455236747014582222716223230470390164059334633393226803826664835670539046165
| 2025-04-16T18:22:38
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -37.648583
|
[] |
[] | null | 0.725468
|
unknown
| null | null | null | null | null | null |
CO_7419999377201984842166480
|
741999937720198484216648007608936583868820886602157905339390785129308799542493696931690101752469301046607794385973194051139273740164440194179141074366257
|
5360235925742304453836620324803310397025628598512153031251600595603129114870068076626816959028162600226406120494083339786433426607080910378172345145765673
|
[
[
3.4546213617846506,
3.097029528879393e-18,
0
],
[
3.267426052782569e-17,
5.566656774569307,
0
],
[
0,
0,
18.085916159801563
]
] |
[
[
-2.193524059343288e-17,
0.2688983319417691,
9.052468473810757
],
[
1.727310680892325,
0.8716846738592322,
10.585967449505361
],
[
2.9773525936597785e-17,
1.911643713034103,
7.499948710311754
],
[
1.7273106808923253,
2.5144300547583365,
9.033447686042974
],
[
3.4546213617846506,
3.6713219886116093,
10.20153544643319
],
[
1.7273106808923253,
4.6786631725366465,
7.884380713739109
]
] |
[
true,
true,
true
] |
Ru2S4
|
RuS2
|
A2B
|
[
"Ru",
"S"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
44,
16,
16,
44,
16,
16
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2869"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9410/MD_8111001542619013383329410.json
| null |
{"efermi": -1.4178543499896563, "id": "MD_8111001542619013383329410", "wf": 5.349514091998695, "hash": "8111001542619013383329410778939278618835892683572330975565295157843622357138608573908820594007808912717103477495706211809906144068919315213657334941680518"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1091032138800155879406727
|
10910321388001558794067271782073054976602042670520605667641562994222036998896360388971736845962070832626059682301701515610710948749889293970018604496586191
| 2025-04-16T18:11:11
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.665592
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_2780588522470194523381777
|
2780588522470194523381777028701010849342878476017023303168291806345495395835917183788632883431321383082979118487182909971917276466849775617119412765090078
|
7757109553898996021802696954264706479974885153161094130267162937240639598962692968356109307461455528056322775675255529002292948988394684479609668136735645
|
[
[
3.342023275127161,
3.3783111331908307e-18,
0
],
[
-2.8772889032054685e-18,
3.342023270865106,
0
],
[
1.6638525602430105e-17,
0,
18.959797974644665
]
] |
[
[
8.319262803236214e-18,
0,
9.47989898962547
],
[
-7.742074348248533e-17,
1.6710116354325528,
11.424820931586442
],
[
1.6710116375635802,
5.4304020916244275e-18,
7.5349770461043954
]
] |
[
true,
true,
true
] |
RhTe2
|
RhTe2
|
A2B
|
[
"Rh",
"Te"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
45,
52,
52
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1832"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3448/MD_4710480640574268872653448.json
| null |
{"efermi": 0.06789408952993803, "id": "MD_4710480640574268872653448", "wf": 4.165519644674666, "hash": "4710480640574268872653448173609157232978146160568672875553068460384262047891408954134612506016969674913250484240688608874892430208127651611622248150439541"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1091069777882429929786574
|
10910697778824299297865743016100271110047318709054276228612425181687135929392864595342403600423976887319530056381588035870065222946625632448012391805800014
| 2025-04-17T18:16:17
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -83.037165
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1571008873482059523132123
|
1571008873482059523132123582101166748092594266187183934086631638554793783842496105540622040014243510001032495601324483470819829272378762845565924951945818
|
12774193569594152924711591217505166665367481559308099593944627892285791343246082478095449009542047588996195630586879035920186122810408211367206900491074173
|
[
[
3.279434923027329,
4.968863793817687e-21,
0
],
[
-1.639717461513665,
2.8400739533995303,
0
],
[
-5.386015043742837e-20,
0,
25.03313682981524
]
] |
[
[
2.7541190519544333e-15,
1.8933826355996841,
11.162420908347691
],
[
1.6397174615136643,
0.9466913177998421,
13.869891845954319
],
[
-1.1171414834380546e-17,
-3.0929152014104736e-18,
8.42756795877302
],
[
3.711730381345095e-18,
5.8779234613514195e-18,
16.60513414272542
],
[
6.430631775344072e-20,
2.634528800692184e-19,
12.516094921971025
],
[
1.6397174615136643,
0.9466913177998421,
9.807447696659246
],
[
2.7509561184860082e-15,
1.8933826355996841,
15.225068260276847
],
[
1.6397174615136643,
0.9466913177998421,
17.548097359480984
],
[
2.7598661200170586e-15,
1.8933826355996841,
7.4848058597594855
]
] |
[
true,
true,
true
] |
C3Hf4O2
|
C3Hf4O2
|
A4B3C2
|
[
"C",
"Hf",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
72,
72,
72,
72,
6,
6,
6,
8,
8
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2236"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8012/MD_9507787824005248672758012.json
| null |
{"efermi": 2.119850602472951, "id": "MD_9507787824005248672758012", "wf": 5.300369122542815, "hash": "9507787824005248672758012507635746646581966400326750056789543274907417675518191594574103804411614390955022706382077931496694407763124894940233261063467581"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1091575538639746896087873
|
10915755386397468960878734793314417832520428220418783980066372869212429221193761105731313755004049268128869378698740076735821092609787983708614235450482683
| 2025-04-16T15:44:32
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -64.807494
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_9661819719730849989402182
|
9661819719730849989402182492234821228802563073314737648355934465542517755694168674688192282100350873157632544499748223771026657884818979235902261856116338
|
7992923264281898517330333185326113392726484025820127559452591680850711120208253112504277674339050817483045592047284750619929167642494605233279036605859084
|
[
[
7.23822673254459,
5.773269656619534e-21,
0
],
[
-3.619113366272294,
6.295340018440582,
0
],
[
0,
0,
18.63295216345787
]
] |
[
[
0.005686780637692159,
-0.0045023909944711185,
9.32760823550932
],
[
1.8022505973066174,
1.054590048288453,
10.958173705901595
],
[
1.8111629205273037,
1.0483536769940547,
7.497140687674568
],
[
-1.8038699031064678,
3.143167620028649,
9.30534392719561
],
[
0.0016062351027816915,
4.196023686331915,
11.135811475398
],
[
-0.007306086642143321,
4.202260056654019,
7.674778456849477
],
[
3.624800145075927,
-0.004502390601951361,
9.305343930236639
],
[
5.4302762865022025,
1.0483536764320847,
11.135811474675627
],
[
5.421363964865669,
1.0545900452272523,
7.674778459976388
],
[
1.8152434620680489,
3.143167620443547,
9.327608231979417
],
[
3.6118072805797965,
4.202260054428728,
10.958173704121062
],
[
3.620719602383895,
4.196023684694637,
7.497140686836505
]
] |
[
true,
true,
true
] |
Br4Hf4Se4
|
BrHfSe
|
ABC
|
[
"Br",
"Hf",
"Se"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
72,
34,
35,
72,
35,
34,
72,
35,
34,
72,
34,
35
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1547"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8012/MD_8694627136414908787078012.json
| null |
{"efermi": -0.5596095074803324, "id": "MD_8694627136414908787078012", "wf": 4.465124921126367, "hash": "8694627136414908787078012184074575174571242055340509051017613644928914697572662843582858817441166684633148418730233874403015100907594500466262047971979643"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5324289617690186493421151
|
5324289617690186493421151231818928826846624251826768339370482164398462834302722270024509107567044715378708316353896423894281545803460024403105467383090981
| 2025-04-16T21:09:02
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -17.162533
|
[] |
[] | null | 1.572922
|
unknown
| null | null | null | null | null | null |
CO_5315491858093083850942557
|
5315491858093083850942557990897389523291199935161655245706548440975634024934822315636530093885611547976294380802469373741502723375906828129530735554221380
|
9053064116894398097259183438763960003808504109561188388081952505580179822265386200074955625157770671924310727705093638097999177219057613193837533959144186
|
[
[
3.6730054310141016,
-1.0578467632464518e-17,
0
],
[
-1.8251742009641363,
3.1874296905804878,
0
],
[
1.1711215966543722e-15,
2.0201345705988704e-15,
19.125867106658877
]
] |
[
[
2.000588507953617,
0.7822841510955175,
10.538264131703105
],
[
2.011197321585637,
0.7947057983380408,
11.994075593872914
],
[
2.0080375608536483,
2.903231295780455,
9.562930744621667
],
[
0.16782279309961132,
1.8395017400607327,
8.587306145333539
],
[
0.1492845992206806,
1.854887533021778,
7.1316173002262415
]
] |
[
true,
true,
true
] |
CdF2O2
|
CdF2O2
|
A2B2C
|
[
"Cd",
"F",
"O"
] |
[
0.2,
0.4,
0.4
] |
[
8,
9,
48,
8,
9
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3235"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6077/MD_1180921456430747108006077.json
| null |
{"efermi": -4.033629745771792, "id": "MD_1180921456430747108006077", "wf": 6.839619001404707, "hash": "11809214564307471080060779828828410666187476287958363878800356114809717232742279166933226064085660852621325597033505561850584972105304531209506670977131739"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5323107407580241299965166
|
5323107407580241299965166612211969257544874782357704575305487010350428800858179061026333821622428909771747918494679364155751983352103582209533237469256594
| 2025-04-16T17:38:30
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -21.694084
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_2075164322209787675745380
|
2075164322209787675745380918734248893111419154966070773906943191791844335518087684487000599690236775118718301769148621446156810989083308834962273095334414
|
10973502827631252085344699704747511862265373905503289946337756212662978276757272613734276843096867405966229082563935886073826197019727002532940181355153899
|
[
[
3.404000566602803,
-3.8684530924935483e-19,
0
],
[
2.1488434035924512e-16,
3.404000566602803,
0
],
[
4.16549088893172e-18,
0,
17.87085353161738
]
] |
[
[
7.554579403587599e-16,
8.092664480111017e-16,
10.680381361258092
],
[
1.7020002833014019,
1.7020002833014019,
7.190474519897774
],
[
1.7020002833014019,
6.295725599374343e-16,
8.935427398107906
],
[
7.387560333313494e-16,
1.7020002833014019,
8.935427398107906
]
] |
[
true,
true,
true
] |
F2Ru2
|
FRu
|
AB
|
[
"F",
"Ru"
] |
[
0.5,
0.5
] |
[
9,
9,
44,
44
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_183"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5830/MD_5897664619718136830245830.json
| null |
{"efermi": -3.562168157956443, "id": "MD_5897664619718136830245830", "wf": 7.1976281305276615, "hash": "589766461971813683024583082699848747495927648747213027245512567965380093480115795817560367260578874645596926021759769503184204791677971866882076105066639"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5315458463391628838558369
|
5315458463391628838558369655699012958441859517516993040865223982705473824831465054390708152285660206957959487680732799597896136855343103672475786807368472
| 2025-04-16T18:24:27
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -32.536415
|
[] |
[] | null | 1.30106
|
unknown
| null | null | null | null | null | null |
CO_7987408224074598182809138
|
7987408224074598182809138005686232447733479675526292302277999889791817308726936756843843388095386981073576983986293574512698743745920869104422744302000741
|
2621239466185371176291861454774658254949772687407166377961375813747687299892253987753078326348170028440126658744043944486387738304863680731822275815810912
|
[
[
6.640672119367213,
-3.6484075764705306e-19,
0
],
[
-3.320336059683607,
5.777126350304945,
0
],
[
1.0886985325846373e-15,
1.8814181965999953e-15,
17.77979631911228
]
] |
[
[
3.3205998523672844,
5.415219625982578,
8.889943775860512
],
[
0.0002786851332975297,
3.487247880878568,
8.889967903676052
],
[
-1.156768029754331,
5.226219476803941,
10.398629944155646
],
[
2.08068342529809,
3.631096151749355,
10.399428534360757
],
[
5.7109482489361785,
1.6073565198811879,
10.389375856141735
],
[
0.9302233281537025,
1.6073361529263097,
7.390599591380146
],
[
-2.0801629939851507,
3.631100667967437,
7.380559710904678
],
[
1.1573081899440973,
5.226223399336912,
7.3813905400105995
]
] |
[
true,
true,
true
] |
Br6NiZr
|
Br6NiZr
|
A6BC
|
[
"Br",
"Ni",
"Zr"
] |
[
0.75,
0.125,
0.125
] |
[
40,
28,
35,
35,
35,
35,
35,
35
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3138"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6901/MD_8214256633540522396666901.json
| null |
{"efermi": -2.9781689928802155, "id": "MD_8214256633540522396666901", "wf": 5.850323605533046, "hash": "8214256633540522396666901064915860207565183219928421651164846802814644998100775349186544041571318050802909316942391934922396086537590823759449212726681938"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1037025791525285957050483
|
10370257915252859570504831587497013936952141210938949971610223756991921289416529396169297310765580534775144068150813697974449586801299704280235991937488032
| 2025-04-16T21:12:08
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -19.60268
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1613983078153016054839620
|
1613983078153016054839620408722564840816588538338827432860693822799708679458852235388713996130109646505088800130511448959837087839024274231325610465620229
|
8708557652837192404788527599327404697493239763759151421331905261270230494025690264467237093714242412915148029280730627010113419055542943671678439837683595
|
[
[
3.4007232365374036,
-1.9713052094280025e-18,
0
],
[
-1.7003616182687018,
2.9451127140814277,
0
],
[
4.554112339602416e-17,
0,
19.5
]
] |
[
[
2.2312048513315086e-17,
2.1090571891399747e-16,
9.927246423913056
],
[
1.7003616182687016,
0.9817042380271426,
11.584932743362673
],
[
-3.703909844681468e-17,
1.9634084760542851,
7.737301935677761
]
] |
[
true,
true,
true
] |
AsNbSb
|
AsNbSb
|
ABC
|
[
"As",
"Nb",
"Sb"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
41,
33,
51
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2351"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1746/MD_3142639015544673434851746.json
| null |
{"efermi": -0.5891353254365181, "id": "MD_3142639015544673434851746", "wf": 5.041164601774207, "hash": "3142639015544673434851746060781850891991525876856902697115490273079245360809095751819740799652740332438859172513613422761136894761973639169824760084822356"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1036924705297663493691765
|
10369247052976634936917650288205617116081734635533351310382615806593082334746703391182926078540784038495872282310138773950452220070823503721869534373743832
| 2025-04-16T17:35:49
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -28.215002
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1322153379467420654843498
|
13221533794674206548434987331829648598649959645766489265017944574031393407890172409647066349533089175626040070197215004966942808758138567674578059325330008
|
802339162674133198272254672821673037804962732523020403357374930149089828853725428770501588440357214711383132314826230079807486508632562024318477180342324
|
[
[
4.820130478990082,
1.11802853320633e-19,
0
],
[
2.950360652750691e-16,
4.820130478990076,
0
],
[
1.2907160766316749e-15,
1.2907160766316749e-15,
21.07899318448914
]
] |
[
[
4.623736809156195,
4.623736809156189,
10.539496593129467
],
[
2.219930815058301,
4.531085555428428,
10.53949659209543
],
[
4.531085555428434,
2.219930815058298,
10.53949659209543
],
[
2.0804314841697766,
2.080431484169774,
8.601235041519827
],
[
0.2296708381542884,
0.22967083815428763,
7.389277996558951
],
[
2.0804314842081357,
2.080431484208133,
12.477758142570945
],
[
0.22967083824613563,
0.2296708382461355,
13.689715187768343
]
] |
[
true,
true,
true
] |
AgCl2S2Sr2
|
AgCl2S2Sr2
|
A2B2C2D
|
[
"Ag",
"Cl",
"S",
"Sr"
] |
[
0.14285714285714285,
0.2857142857142857,
0.2857142857142857,
0.2857142857142857
] |
[
47,
16,
16,
38,
17,
38,
17
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1527"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5769/MD_1101738756844345842225769.json
| null |
{"efermi": -1.6829576501612604, "id": "MD_1101738756844345842225769", "wf": 5.308820350876182, "hash": "11017387568443458422257696315718575776997457151423503279637478683102540301662727688965518738862921436495765183837510398712157985516280413008283083931149331"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1092415227715316715701561
|
10924152277153167157015616585127627588399571652350215494355326444665635284612847152222232551705905993340053728427073280577722665969508640999286697133994394
| 2025-04-16T20:21:55
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -35.804647
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1125562635079079673410112
|
11255626350790796734101127653455607374214547604174839099714897275774629031085542842720408387192884578831041192153312466581490263821863565279936433380688902
|
513456731097301561405963944697024841988666607334659667180174869695008514861254186533423052616503196508738627930124744696168698544242733519261230951520835
|
[
[
3.7481979073128544,
-1.0774886438679324e-18,
0
],
[
-1.5351520146256003e-18,
3.255807107729205,
0
],
[
1.3070891407030648e-17,
0,
21.341805962036666
]
] |
[
[
1.8740989536564268,
-3.434457594037938e-17,
9.860901407848818
],
[
-2.1771211316704849e-16,
1.6279035538646023,
11.481044062478567
],
[
1.8740989536564268,
1.6279035538646023,
11.099568058437093
],
[
1.1638182016382526e-16,
4.646336855827898e-17,
10.242390768712704
],
[
1.8740989536564268,
1.6279035538646023,
8.129235247884012
],
[
1.0150368005465569e-17,
2.237695726376219e-18,
13.212694683547278
]
] |
[
true,
true,
true
] |
Br2Fe2O2
|
BrFeO
|
ABC
|
[
"Br",
"Fe",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
26,
26,
8,
8,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1393"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5552/MD_3357895916710271226645552.json
| null |
{"efermi": -1.2222464616883895, "id": "MD_3357895916710271226645552", "wf": 4.979420761936973, "hash": "3357895916710271226645552915999447162198815707415599632689021732450799737354542834665982919175378003713858211745864604839445306042570162631317704277119470"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1093169018202985311521711
|
10931690182029853115217119395515930229385542881578888880041612906471655358439886257853777764607440229429738781385763566633741585280059061180309046434876926
| 2025-04-16T17:08:55
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -26.71459
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1113186172719909156174921
|
1113186172719909156174921441364789656101047619128147933832172073596337214781674610494862906261986529992804307948112285083749035292346239983651167633620191
|
1340717076035966856844848454260494996805685141400022438845800762716468334378294445652956076482193086710287965116462316070870718346966341669623150727007482
|
[
[
3.339428802711659,
-9.602529061893277e-18,
0
],
[
-1.6697144059412778,
2.8920587544152583,
0
],
[
-1.6097302254236814e-18,
0,
19.638516393655557
]
] |
[
[
-0.0003439042890328577,
1.927746380880522,
10.921980133206773
],
[
1.6694897856362663,
0.9646600336678028,
7.495723294737617
],
[
0.00022448817807395498,
-0.0006395141981043649,
12.142775399044424
],
[
0.00034221785605694985,
1.928328519168332,
8.716583111208687
]
] |
[
true,
true,
true
] |
S2V2
|
SV
|
AB
|
[
"S",
"V"
] |
[
0.5,
0.5
] |
[
23,
16,
16,
23
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1455"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3263/MD_1317087761577957216533263.json
| null |
{"efermi": -0.44023167757468634, "id": "MD_1317087761577957216533263", "wf": 4.872900441876671, "hash": "13170877615779572165332637285643643902792187561885105400519789028410616477306614491872175707514995153040965888866507236110523837539959240793331444777255400"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5337101906482360018204863
|
5337101906482360018204863733145435132408308642296570673035486986728989717677204186557747301247201312565496346918609976713843369564892981644444273163112419
| 2025-04-16T18:08:08
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -16.265789
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7822099229626976434997782
|
7822099229626976434997782468332239561608679572615120513375371578650722378330686774672022889773405628686917511801884520253402317721344589973474511036782657
|
6941711361833459838588698275078322918544622688165049031975091784197106026302442114609663799295760415842198155717317928160053316616774159434314841297985807
|
[
[
3.839870353273133,
-7.567599851296399e-19,
0
],
[
9.371364350593016e-19,
3.8398701817510816,
0
],
[
1.1764029448022288e-17,
0,
18.761808075912434
]
] |
[
[
5.882014681360653e-18,
4.382220270418005e-17,
9.380903956906327
],
[
1.768842510597373e-17,
1.9199350908755413,
10.702709693983367
],
[
1.9199351766365664,
-1.1591920189066278e-18,
8.059098331779284
]
] |
[
true,
true,
true
] |
RuSe2
|
RuSe2
|
A2B
|
[
"Ru",
"Se"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
44,
34,
34
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2006"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9193/MD_1054964069560235594349193.json
| null |
{"efermi": -2.0590320466732894, "id": "MD_1054964069560235594349193", "wf": 4.78643187985718, "hash": "10549640695602355943491930754253803609875895075118120113051974661558611117361542151585580672467053057924057142648660406607594894366940352543505215449849130"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5338957632766408478807010
|
5338957632766408478807010498832278765655667822420366928375052667147504621844719111937224431219400817453424132100984720917613864966041370985530741020402145
| 2025-04-16T21:43:16
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -74.894126
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1134440512847140676646494
|
11344405128471406766464945250678628693221343166056546743941583984470081006593507598875758329928748122491374368242259043688791484065464740940085785049984130
|
8082925838977652021197204656181373974561855226223702933561594369240343971788515453563318578313394466315511087161082594354261874504006570391564440270770484
|
[
[
2.949224234163774,
-4.834947496942825e-21,
0
],
[
-1.4746121170818878,
2.5541031082425287,
0
],
[
1.5547326524457755e-15,
2.692875946222412e-15,
25.39071107732027
]
] |
[
[
1.5517470293167358e-15,
2.709062161621447e-15,
12.695389357565146
],
[
1.4746121170818864,
0.851367702747513,
15.502889585710511
],
[
1.474612117081886,
0.8513677027475118,
9.887954068305566
],
[
-4.4681657059397e-15,
1.7027354054950226,
14.059642549352956
],
[
-4.857280576644024e-15,
1.7027354054950217,
11.331178050109362
],
[
2.050676998832599e-15,
3.5886579185587975e-15,
16.93241004307267
],
[
1.0380323119435762e-15,
1.8006947619612344e-15,
8.45851356343062
],
[
2.1911478318678078e-15,
3.794057402888939e-15,
17.912963647854575
],
[
9.148159707476426e-16,
1.5873965499840192e-15,
7.4779506720638125
]
] |
[
true,
true,
true
] |
H2N2Nb3O2
|
H2N2Nb3O2
|
A3B2C2D2
|
[
"H",
"N",
"Nb",
"O"
] |
[
0.2222222222222222,
0.2222222222222222,
0.3333333333333333,
0.2222222222222222
] |
[
41,
41,
41,
7,
7,
8,
8,
1,
1
] | 9
| 4
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1116"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3361/MD_6969096331168958110313361.json
| null |
{"efermi": 3.9454734988401468, "id": "MD_6969096331168958110313361", "wf": 2.1157426947720177, "hash": "6969096331168958110313361542708067419854418372875091265639357283951847046022455612960487837967785500965232456787745729189806478086472075594789186243881130"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1037228588623710266332712
|
1037228588623710266332712278697021080091617674316119847725759900555632430355041850759152832039380120380306709884112435008632842778591493500031540038314853
| 2025-04-16T17:18:55
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -11.801737
|
[] |
[] | null | 1.316284
|
unknown
| null | null | null | null | null | null |
CO_4447830754655809930642616
|
4447830754655809930642616398304807414223231657272905201472716385592971771772142944437269764534354353303991897218706089524539914350816605907856945140798372
|
8002435615100610350024659115573612278461720011685757816194781175938099134195487358615219447013109217676726358207704234267148921559024774285086851564227872
|
[
[
3.9428391618293466,
-1.77315048696823e-18,
0
],
[
-1.9714195809146733,
3.4145988771803575,
0
],
[
-5.761229730582494e-18,
0,
19.5
]
] |
[
[
-3.662585832283353e-18,
-6.627824693769806e-17,
9.861278951736816
],
[
1.9714195809146728,
1.1381996257267857,
11.274888732332679
],
[
-6.330146879713006e-17,
2.2763992514535714,
8.114827726901622
]
] |
[
true,
true,
true
] |
ClSSb
|
ClSSb
|
ABC
|
[
"Cl",
"S",
"Sb"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
51,
16,
17
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3147"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1097/MD_2405280843068239067681097.json
| null |
{"efermi": -2.772902818684087, "id": "MD_2405280843068239067681097", "wf": 5.816303244988689, "hash": "2405280843068239067681097725613754714009490456863021765991691727278477837558349833733471367353702784140275276209090300562786874189653962581497010725870277"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1093601350575551877734049
|
10936013505755518777340491920822553493228992512044048156382128890110129816935661925280770362607083741538843201598923573299730928148239005329003610831723199
| 2025-04-16T21:43:16
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -24.254272
|
[] |
[] | null | 1.236756
|
unknown
| null | null | null | null | null | null |
CO_1032174646802948538750120
|
10321746468029485387501202757546301390183380343141021233016526896531710066111720843489100008782879704407751533466318438813836128930865106383688547555929711
|
65287393099577366044773494300479948814354742886532713193888893466224765272633879755857953256355819867467463728142121354899341667137220352687664672972640
|
[
[
5.2783407338007216,
2.5372113258985826e-17,
0
],
[
4.652187887098146e-16,
8.244831650071717,
0
],
[
1.1125759958055494e-15,
1.1125759958055494e-15,
18.169744886120114
]
] |
[
[
0.20906946600509688,
0.17395033310046157,
7.274769065590601
],
[
2.8607924711930695,
7.817343542852827,
10.897139313288907
],
[
3.0139624254516764,
4.9997602592786325,
8.136164653302552
],
[
0.37181943553577196,
2.9951345627014283,
10.035424473434905
],
[
4.6531993243031975,
5.074736668009183,
10.050224970484043
],
[
2.010119475097662,
2.922482204658789,
8.120007562818556
],
[
3.8133936843853746,
1.2288023566492023,
9.086182698930767
],
[
1.19014761674208,
6.770096363833122,
9.078008087216359
]
] |
[
true,
true,
true
] |
Ag2Br2Se4
|
AgBrSe2
|
A2BC
|
[
"Ag",
"Br",
"Se"
] |
[
0.25,
0.25,
0.5
] |
[
35,
35,
34,
34,
34,
34,
47,
47
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3115"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4298/MD_1338767689732002503994298.json
| null |
{"efermi": -2.789092576854247, "id": "MD_1338767689732002503994298", "wf": 5.363689988946728, "hash": "13387676897320025039942987605144198032973284076623945116109373075753241384360332853150197830906984716153605240592420916536718816376778831511885433644782455"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1094069050059465239233755
|
10940690500594652392337551399342372564288125398689495653317363500462715615123514869304472072254213817748992927388507217712638601370562357364342048315189098
| 2025-04-17T18:26:41
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -32.082284
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_6157712459599536142063487
|
6157712459599536142063487458225009722148424501444603228588875673986890691545531205535763098137917853023621343709360466938379260534691226372268605047120108
|
13101622651390561906718296702602051093883817854420627868379801657062296234550448338748337262640469479483798087402518847839840189276661578114479897279945595
|
[
[
5.093067094473793,
9.250679880520803e-17,
0
],
[
-3.0374875710584387e-17,
3.4986045748662042,
0
],
[
-8.475039509348416e-17,
0,
21.341805962036666
]
] |
[
[
2.5465335472368955,
2.2667874235744743e-15,
9.861331018648894
],
[
3.7458586109925305e-15,
1.7493022874331021,
11.48048263438765
],
[
2.5465335472368955,
1.7493022874331021,
11.749905534195179
],
[
7.954646938754573e-16,
7.543841894349641e-17,
9.59190810520911
],
[
2.5465335472368955,
1.7493022874331021,
8.120439694092923
],
[
2.7625505449317552e-17,
-1.0489987186732689e-16,
13.221373970126399
]
] |
[
true,
true,
true
] |
Cl2Se2Ti2
|
ClSeTi
|
ABC
|
[
"Cl",
"Se",
"Ti"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
22,
22,
34,
34,
17,
17
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2066"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3287/MD_1026539315493734108303287.json
| null |
{"efermi": -1.4576689241398344, "id": "MD_1026539315493734108303287", "wf": 5.230994153175871, "hash": "10265393154937341083032876977967879874986297335320737354057432504264366642189198980293488328449876443405709904385373078658010656510380251881127247117887015"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1094062114556876861065667
|
10940621145568768610656676592668401638035927827284378514809044440416055313729548540683298528397879375191852652917976706998248771866659872179638792120270436
| 2025-04-16T16:08:05
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -62.843397
|
[] |
[] | null | 0.07963
|
unknown
| null | null | null | null | null | null |
CO_6309725744085954093192891
|
6309725744085954093192891358365133361703877411068337596236156323748874693629899252079100403886851933951962665114277983465964660799991309902773145387444912
|
13250890090000442803054011486931108912553070212877451704814719487056046272704144858765640804676154707438617174602680599189686103694251871927799564982744201
|
[
[
7.748490311930647,
0,
0
],
[
0,
6.696207968178019,
0
],
[
0,
0,
18.7321038046454
]
] |
[
[
0.0057388807875176405,
-0.00024232737530171053,
9.356835427702656
],
[
3.8803053171960213,
0.014025283591599035,
9.366171261705519
],
[
1.9347659817970766,
3.3490482265645025,
9.365258827497907
],
[
5.830327726607593,
3.348947590017297,
9.36516423162716
],
[
0.00803680021349959,
2.173691354736495,
7.537468688788488
],
[
1.8906291943259819,
5.609312775320737,
11.185949501371086
],
[
0.007817226517363298,
2.1657208083203594,
11.187552512034062
],
[
1.8934373746459272,
5.612778709309735,
7.540315608892582
],
[
3.8823110726753303,
2.255139932530221,
7.5
],
[
5.867227117438305,
5.609745344271774,
11.186216886191506
],
[
3.8821030064412656,
2.2519272424639656,
11.232103804645401
],
[
5.86753917402479,
5.613644342643275,
7.540646352648064
]
] |
[
true,
true,
true
] |
Hf3Te8Ti
|
Hf3Te8Ti
|
A8B3C
|
[
"Hf",
"Te",
"Ti"
] |
[
0.25,
0.6666666666666666,
0.08333333333333333
] |
[
22,
72,
72,
72,
52,
52,
52,
52,
52,
52,
52,
52
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2503"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3645/MD_1234353664936493170003645.json
| null |
{"efermi": -1.0106884628920758, "id": "MD_1234353664936493170003645", "wf": 5.1722836920990884, "hash": "12343536649364931700036454131279801121135760605328398916682830491863045596953242526506255188156474092566177315865053147230860821404468378738671943292869392"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1094269248599635383035127
|
10942692485996353830351276680529890160802242697171221312709449945566283307758548919057789987233901460233986785566168742665154601184266955955671124738429612
| 2025-04-16T18:26:34
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.914335
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1124831105186225423931011
|
11248311051862254239310115681603424925616491271510619840670141226330790713100218224916921175685215102308357029374134268410830448678836834497111842193826350
|
12163993358422666749955925317194531465400504897892774059049992498997884145539446926071458406321128108922102611939868801075211600501776803788936119697771074
|
[
[
3.4907053113106077,
5.552119716256508e-22,
0
],
[
-1.7453526556553038,
3.0230394767202533,
0
],
[
-4.974604112503046e-21,
0,
17.781941399512586
]
] |
[
[
-2.4873020496814417e-21,
0,
8.890970676271248
],
[
1.7453526556553038,
1.0076798255734176,
10.279657019687544
],
[
1.7453526556553038,
1.0076798255734176,
7.502284360485247
]
] |
[
true,
true,
true
] |
PtS2
|
PtS2
|
A2B
|
[
"Pt",
"S"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
78,
16,
16
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1201"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7493/MD_1227155455027691681167493.json
| null |
{"efermi": -1.362686984432853, "id": "MD_1227155455027691681167493", "wf": 5.115390584803116, "hash": "1227155455027691681167493160946760374573257989886497624198677319546658393858003469279174926988430438777891390904885955190028894407284775596376835452957983"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1094333211551950329600958
|
10943332115519503296009588945980114748926601665696961901402827439986795895964180792246880789463459598218903855283332392133269821765538000342722624357291865
| 2025-04-16T20:41:37
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -67.964075
|
[] |
[] | null | 0.578738
|
unknown
| null | null | null | null | null | null |
CO_1182314843472996352416061
|
11823148434729963524160610946853437022563354849000754958828192491154628782523100720594805656961846561136954090182871439665820901862460714679303236857482607
|
10162506234643955127780424491490387467303905119535121586447766367570342555299576674766329948987646949461172307181078401989590266509372422347852948659237564
|
[
[
7.103656092385423,
0,
0
],
[
0,
6.141951843813513,
0
],
[
0,
0,
18.342918622667206
]
] |
[
[
0.02270388426823744,
0.009957965260310182,
9.11880061453035
],
[
3.5397900493637064,
0.009401964853149501,
9.265464021261128
],
[
1.7807767165125399,
3.0547999987170704,
9.148253853999009
],
[
5.332494215487839,
3.0781696006996047,
9.1709855813572
],
[
0.07114966230281218,
2.0280549544166213,
7.499999999999999
],
[
1.761120045929695,
5.092042785407736,
10.779468766154537
],
[
0.07083048879889722,
2.0015899114386593,
10.801476100922219
],
[
1.801571274434013,
5.1084638153207536,
7.574947897524594
],
[
3.4950791920495607,
1.997775712072198,
7.541345281174097
],
[
5.341973080893138,
5.210775811758041,
10.828086514486188
],
[
3.4859534701914807,
2.0326534752626113,
10.842918622667206
],
[
5.325688721068346,
5.22160601239053,
7.540484483864232
]
] |
[
true,
true,
true
] |
Se8Ti3Zr
|
Se8Ti3Zr
|
A8B3C
|
[
"Se",
"Ti",
"Zr"
] |
[
0.6666666666666666,
0.25,
0.08333333333333333
] |
[
22,
22,
22,
40,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2792"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6671/MD_9052797118962172751906671.json
| null |
{"efermi": -1.8673199472145212, "id": "MD_9052797118962172751906671", "wf": 5.839108020669491, "hash": "9052797118962172751906671193147383105135923054421534144983382096268564370998546187041476891287471889769958590916905521464824410215469616274290101935325242"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1038001196086806629911711
|
10380011960868066299117110101771410412096729813552188618922486121949311843376125695735003442358506462257159061375813396542516323943181768788759419650489428
| 2025-04-16T16:23:10
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -41.510558
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8573833792144303057503688
|
8573833792144303057503688740939658312808794972737646599925369086797704618657200389601312356619760675851404835000523555861523453206466604527563477996586650
|
12972913444834984391014891809662791177751260929864259925810274954714779007867062884369318932248039902827311589933418366220445373872425508237846300075288390
|
[
[
6.662190695316295,
3.0593263857295704e-14,
0
],
[
-1.4570127170947742e-13,
3.5087333119878763,
0
],
[
3.27978819001384e-19,
0,
21.608462013451003
]
] |
[
[
3.2481434568332905,
0.87785467762028,
12.766026867056594
],
[
1.865996892516912,
2.6314833777368025,
8.843393301643871
],
[
1.0784925260904588,
0.8773582407193291,
10.921007570080379
],
[
4.035536853023482,
2.6319837641782935,
10.68842801257276
],
[
3.473652783396818,
0.8771269691120451,
7.482666225430179
],
[
1.6405374398567847,
2.632206110660642,
14.12676824037468
],
[
0.1902107905434782,
0.8769636478845366,
7.596014827155104
],
[
4.923914078895604,
2.6323759113480003,
14.013461613491534
]
] |
[
true,
true,
true
] |
Te6W2
|
Te3W
|
A3B
|
[
"Te",
"W"
] |
[
0.75,
0.25
] |
[
74,
74,
52,
52,
52,
52,
52,
52
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_436"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3983/MD_1205603147229924385263983.json
| null |
{"efermi": 0.9011120148383605, "id": "MD_1205603147229924385263983", "wf": 4.371353301844226, "hash": "12056031472299243852639831858862078008958153285730356099459008429163664525109548661167427476272341654453294782023213748157336167709817774871359258094000034"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5355384848517257558792836
|
5355384848517257558792836315295154250026485709891599363817801476530734213944522093868309226230619206666537205286807143684936297669020880488603435700101628
| 2025-04-16T15:45:35
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -21.341735
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_2962072570769507695453048
|
2962072570769507695453048705878877533101319950103868735837839930865937971739346904694680521998566571262062518302641022593045105369828745965296610834130623
|
2317179598976030888159278281942090126476150439591243752440108690762269318833962698294185198463868082732388146356486833382473427734690087700912086334519851
|
[
[
4.02990160509281,
5.365490450606301e-20,
0
],
[
2.478222033190137e-16,
4.02990160509281,
0
],
[
3.910218823935693e-19,
0,
18.917371567773476
]
] |
[
[
7.194284162675711e-16,
7.218911225508714e-16,
11.289004825162271
],
[
2.014950802546406,
2.0149508025464056,
7.628377012830933
],
[
2.014950802546406,
5.961622872928332e-16,
9.45869008772975
],
[
7.208242961526876e-16,
2.014950802546406,
9.45869008772975
]
] |
[
true,
true,
true
] |
Cl2Zr2
|
ClZr
|
AB
|
[
"Cl",
"Zr"
] |
[
0.5,
0.5
] |
[
17,
17,
40,
40
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_333"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3316/MD_8571987463220326838853316.json
| null |
{"efermi": -0.6512806785947056, "id": "MD_8571987463220326838853316", "wf": 4.038855964646998, "hash": "8571987463220326838853316118258922639936931728300273682036646656834914893864808111038299498198850990266199404367562374331113169268587473456860954562763613"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5356227942442237835275055
|
5356227942442237835275055633209250070927300334485969255958048931221958193038799383423152599665349880734772910688128885274463878007381808746435630896034116
| 2025-04-16T16:26:41
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -15.742886
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7269644949336592884260898
|
7269644949336592884260898041609739456737417869973589284179722414537038938423903697755971734326443017058104401208739806702476339061909777285230661952613186
|
335378847981141605456938587516686413363693832433829336326104453337686736911267730543444671821928657344858378834068709759568001641875133066240724178989261
|
[
[
4.968238027620456,
1.3946163253563126e-18,
0
],
[
6.3829587513976924e-18,
3.8573155940325763,
0
],
[
2.073998808248711e-18,
0,
21.341805962036666
]
] |
[
[
2.4841190138102274,
-7.286080375485563e-17,
9.493990158012954
],
[
5.918451923676505e-16,
1.9286577970162881,
11.847812368589661
],
[
2.4841190138102274,
1.9286577970162881,
11.164015431726652
],
[
1.2844900036947935e-17,
3.9823495502270356e-17,
10.17778830830325
],
[
2.4841190138102274,
1.9286577970162881,
7.40253930523999
],
[
9.8737246112448e-18,
6.01814092479848e-18,
13.939270481327794
]
] |
[
true,
true,
true
] |
Ag2I2S2
|
AgIS
|
ABC
|
[
"Ag",
"I",
"S"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
47,
47,
16,
16,
53,
53
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1240"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7618/MD_9638425199194983677517618.json
| null |
{"efermi": -1.872381946805838, "id": "MD_9638425199194983677517618", "wf": 5.759233584618633, "hash": "9638425199194983677517618073128727811717248320600364027637819801582595122231870949017696550165708274953430200423715609081369373317906882868638377016789126"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5348096495432457378588508
|
5348096495432457378588508493717314295918993333210006161860202304825235946640412261631995416743867528080185369850464780662803642845445530185034037307713693
| 2025-04-16T16:33:14
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -26.413272
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1332726123706929028013001
|
13327261237069290280130010815766730384857276743520519864591763589538493292632778812824540101685161603113696177260045577063257646004382958576008982868482671
|
6016036789152830995130319900689000305885655570322610424408973614945461446535356561494953805550181403102417558432881408563391464190530676885619762224907458
|
[
[
3.7193917910363314,
1.4398376173319538e-19,
0
],
[
-1.4048240818732443e-19,
3.3050206845861405,
0
],
[
-1.5650299696867412e-18,
0,
21.341805962036666
]
] |
[
[
1.8596958955181653,
-1.354983869514234e-17,
9.571850234320424
],
[
-1.3745163912867904e-17,
1.6525103422930703,
11.769933334764021
],
[
1.8596958955181653,
1.6525103422930703,
10.892089281822582
],
[
-2.849862405359067e-19,
-2.6521997519149508e-18,
10.449679481815718
],
[
1.8596958955181653,
1.6525103422930703,
7.8343600698429645
],
[
-1.0450046348085937e-18,
1.65445782012865e-18,
13.507429813150615
]
] |
[
true,
true,
true
] |
Cl2Ga2N2
|
ClGaN
|
ABC
|
[
"Cl",
"Ga",
"N"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
31,
31,
7,
7,
17,
17
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_617"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3077/MD_8100431800257514231233077.json
| null |
{"efermi": -2.8129015492699017, "id": "MD_8100431800257514231233077", "wf": 6.712335946141295, "hash": "8100431800257514231233077673166736519197954586800419697527043874498133635066094094647622216751591524650174028820690964572331025590266364628039689510701862"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5348111200498504305609364
|
534811120049850430560936438080137839539746425602462083070242610866742335267027189785368713878140678690284532140408169527352120883563220013969640451780706
| 2025-04-16T21:04:14
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -20.221648
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_2310010278598611670603972
|
2310010278598611670603972824015531904439690436933276791871395473449182272915175203710429641111688701834079570217266148683195492467519875738063433254681305
|
9496571032059257472896127287684641104129548730760520631625694467168520764186049910373245448543402721323787114464534002651475809297279003724895242949119787
|
[
[
3.634497082530603,
3.060621688266827e-18,
0
],
[
2.2000647121102738e-16,
3.634497082530603,
0
],
[
1.583197899841954e-17,
5.250761312244364e-37,
18.224406922210658
]
] |
[
[
7.493486381882442e-16,
4.776814191697882e-16,
10.577641162761196
],
[
1.8172485412653012,
1.8172485412653012,
7.646765986062806
],
[
1.8172485412653014,
6.23995970448314e-16,
9.1122035514629
],
[
7.454082940506413e-16,
1.8172485412653014,
9.1122035514629
]
] |
[
true,
true,
true
] |
Cl2Co2
|
ClCo
|
AB
|
[
"Cl",
"Co"
] |
[
0.5,
0.5
] |
[
17,
17,
27,
27
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1758"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8522/MD_1144845207231230182048522.json
| null |
{"efermi": -0.6865613949093765, "id": "MD_1144845207231230182048522", "wf": 3.8139760723987814, "hash": "11448452072312301820485228929494245941561560977246911737466584531366060488590351807203755287787817442157188874029162093963511007303735581599781252674838885"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5345522872578672831758115
|
534552287257867283175811512670909388860527109473388293835688009568804495530518994684620049427264749922019062869710562583903532342283236924735209368289451
| 2025-04-16T20:42:26
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -10.232196
|
[] |
[] | null | 3.872861
|
unknown
| null | null | null | null | null | null |
CO_4417967601942315197219583
|
4417967601942315197219583315501071638346117728064888009804556016895805251863907607678366321526324216089227844063169669145790059391553530533257763738768847
|
5506266028088249977001173225253661306039717678114072477359217550878119048885560621685133181296144512227218906055068360797221495657898434611657639096297748
|
[
[
5.1919039641474445,
-1.2922644430640656e-20,
0
],
[
-2.5959519820737227,
4.496320726960818,
0
],
[
0,
0,
18.572069725047513
]
] |
[
[
-2.2550657241549244e-19,
2.9695055640367575e-17,
9.286034862523787
],
[
2.5959519820737245,
1.4987735756536058,
11.072069725047513
],
[
-6.669000138923055e-16,
2.9975471513072116,
7.5
]
] |
[
true,
true,
true
] |
BaI2
|
BaI2
|
A2B
|
[
"Ba",
"I"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
56,
53,
53
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3460"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5632/MD_9003992175824440181065632.json
| null |
{"efermi": -1.659752307094986, "id": "MD_9003992175824440181065632", "wf": 4.604434500366182, "hash": "9003992175824440181065632218680365298055473831771753598689935674809168492580817709963592763703227487646329580232567392828542754214358899046781867193687915"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5345803936070670530571825
|
5345803936070670530571825137048724701247669380797585829150797307994661877163826099935239268408291762026948147269828254325026700769603178424400959172837169
| 2025-04-16T17:20:39
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -31.112849
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7456846520897017942882633
|
7456846520897017942882633890961278269562982057036634449378875241543613059190256530983023836401388909091025072170935601747162157198679653649797443985445507
|
8324651326349353441018767819020905837134820952059552022557238236205943419794296487144263693850561632344049222919071755625485803788770736323764654123318994
|
[
[
7.307491881666738,
4.221441832172205,
0
],
[
7.307491881666738,
-4.221441832172205,
0
],
[
1.6436776185789365e-19,
0,
15.000000000000002
]
] |
[
[
-0.01472367557584789,
1.6410107161418316e-16,
7.499999995581094
],
[
2.4363995000329193,
8.584256785275493e-17,
7.499999991678642
],
[
3.660365159711208,
2.1231845270341916,
7.49999999509217
],
[
3.660365159711208,
-2.123184527034191,
7.49999999509217
],
[
6.082957349427594,
2.1231845216352183,
7.499999995708759
],
[
6.082957349427594,
-2.123184521635218,
7.499999995708759
],
[
7.306923011190822,
2.6565544233883477e-16,
7.499999991344006
],
[
9.758046180881976,
3.5418062441501414e-16,
7.499999994863744
]
] |
[
true,
true,
true
] |
As2Ge6
|
AsGe3
|
A3B
|
[
"As",
"Ge"
] |
[
0.25,
0.75
] |
[
32,
33,
32,
32,
32,
32,
33,
32
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_593"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0381/MD_4186020288879871351590381.json
| null |
{"efermi": -2.498166528344772, "id": "MD_4186020288879871351590381", "wf": 4.603925874940211, "hash": "4186020288879871351590381241222414294888920804084286683365144645844508850074426506260242375546391577555149735340822791008150609861879111924631813428475818"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5343818677902327450640119
|
5343818677902327450640119585661648694224548595856650899135973393867420598777644341125670950607775044003941597982625932669062488802624169663205565063526813
| 2025-04-16T21:29:37
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -38.266279
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1234360619059427732240529
|
12343606190594277322405293212328636691067600025612787688596281865705480068431683951695171769697215285517530336145290622397545222538874668019703840365505403
|
13248020487566691084943149322199183159943622014692492415268962215651020435072035893137423872367622204831035932145140529833303357748206323403284730672738870
|
[
[
6.284954172437922,
4.830254254939418e-16,
0
],
[
-3.14247708621896,
5.926812090216045,
0
],
[
-8.268660081503531e-17,
0,
18.411642845202184
]
] |
[
[
-0.1672805286351189,
0.09951875178175777,
9.305263305862276
],
[
0.1675523010760877,
3.8518021932566984,
9.106059033862477
],
[
3.0464704861365766,
1.7721424256131388,
8.07341398756421
],
[
3.237418202804513,
2.1784723645169124,
10.338297605117576
],
[
1.9356379171807507,
-0.175837170661863,
7.7554503405166795
],
[
5.0803232148749675,
1.5420478245895666,
7.322877324181065
],
[
1.9730814243888597,
3.499418369621696,
7.259447412288346
],
[
4.34733993448198,
4.127088569196509,
10.654669232128693
],
[
1.203661231072588,
2.4078819918413483,
11.088942398243873
],
[
4.315873532258638,
0.4541687795896189,
11.152298095585298
]
] |
[
true,
true,
true
] |
Au2P2Se6
|
AuPSe3
|
A3BC
|
[
"Au",
"P",
"Se"
] |
[
0.2,
0.2,
0.6
] |
[
79,
79,
15,
15,
34,
34,
34,
34,
34,
34
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1110"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4157/MD_1358069348347414904134157.json
| null |
{"efermi": -1.3696195294557572, "id": "MD_1358069348347414904134157", "wf": 5.031623808837606, "hash": "1358069348347414904134157873765712903734278319251701038991451329531997808233601490242928545039085441647585646825812588162579249219577736826921890400290474"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1095580468819208357522071
|
10955804688192083575220710522507288887685688861617980236238348005876085889232940019477086257035652129806266710927905708305141692578817407250552618183294054
| 2025-04-16T16:09:56
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -26.743076
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7031329576054429935832752
|
7031329576054429935832752146174767640511890828328461508635339926434586651812371836354726331108405301998503205363519453745866453207545674998428391973263131
|
261030974675148603787988678721248405539126973369057872202826312597514416335145295042836336434655940054435160838536264897865507692854101361898570407246740
|
[
[
2.7625215609213134,
-1.8784078216445044e-19,
0
],
[
3.00053031399239e-18,
4.578826682492935,
0
],
[
-2.580159638558649e-18,
-6.172927584897017e-40,
16.8915286
]
] |
[
[
-1.289708166266457e-18,
0.00001150112209287892,
8.445731530199675
],
[
-2.1905032738468185e-17,
1.491240090130445,
9.417693714223207
],
[
1.381260781588025,
2.288970492544475,
8.445569735499102
],
[
5.246623256827618e-18,
3.0870344359076864,
7.4740541477023275
]
] |
[
true,
true,
true
] |
Ni2O2
|
NiO
|
AB
|
[
"Ni",
"O"
] |
[
0.5,
0.5
] |
[
28,
8,
28,
8
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1614"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8814/MD_4728048789761293830298814.json
| null |
{"efermi": -4.115848285306645, "id": "MD_4728048789761293830298814", "wf": 6.486709566618819, "hash": "4728048789761293830298814178585945680143297742363790497883486688246538566885418953226588776005084527429889866222601692640475648117954054789230018945889960"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1095307654196381036642987
|
10953076541963810366429873624899525371634581830638782185014240959771723756591392590812806813633106851985443378196039181154963645708046627814051932848342969
| 2025-04-16T21:23:51
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -11.775604
|
[] |
[] | null | 1.621494
|
unknown
| null | null | null | null | null | null |
CO_1734715611504979246650750
|
1734715611504979246650750923708206694247621164434572924154745385918522990095605164766936398736286569275461311796920132645378261915478057670660017992172591
|
5730031849343974312331121167485445764860995114860391554534786911214946125214870599510871017623186824898648851085321553627207763532880731529443640304205196
|
[
[
4.075314120208113,
5.04388200234041e-19,
0
],
[
-2.0376570577761726,
3.5296521068975415,
0
],
[
4.957635164418502e-18,
0,
18.85580293064
]
] |
[
[
-0.00005268373020080078,
0.00006670649634621022,
7.721810982480831
],
[
0.000052608801504317053,
2.353034726071278,
11.135114573171814
],
[
-0.0001532428154629371,
0.00012159521101197103,
10.37750816409075
],
[
0.00015313848617676582,
2.352979835373124,
8.47979258456907
]
] |
[
true,
true,
true
] |
Se2Zn2
|
SeZn
|
AB
|
[
"Se",
"Zn"
] |
[
0.5,
0.5
] |
[
34,
34,
30,
30
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3251"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1076/MD_1154577870635820406711076.json
| null |
{"efermi": -1.71718743478061, "id": "MD_1154577870635820406711076", "wf": 4.9160546791769, "hash": "11545778706358204067110768497809354964689991701522597915104275643764963514891844564687638920009223325079926722095275282458081281428689629269252252279228410"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5362504700108851759767991
|
5362504700108851759767991281411858260725273805729894596917361384528713108092217695505925473352306877993861515533881301135766781502856880696208935009285560
| 2025-04-16T17:55:11
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -26.643991
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_6224574181364046722038951
|
6224574181364046722038951481846463676740710221481267610561865957299913422780424379383835217576741465684644431892436747962591438871269385030739012600349040
|
6050371121778755799767108710610695675171692354261367625387585309519071663489102831298561121584613297685619175962580504211940387744532787125683576603870960
|
[
[
3.941342013234573,
-9.436244360266095e-19,
0
],
[
-1.297620451383979e-18,
3.94134203542255,
0
],
[
2.1516823492973015e-17,
0,
18.55666666
]
] |
[
[
1.0758411744365437e-17,
-9.4152337164425e-17,
9.278333325416224
],
[
1.9706710066172866,
1.9706710177112747,
9.278333350911709
],
[
5.8858844034239435e-18,
1.9706710177112747,
7.197225118343685
],
[
1.9706710066172866,
-1.165067975903468e-18,
11.35944157161153
]
] |
[
true,
true,
true
] |
Ta2Te2
|
TaTe
|
AB
|
[
"Ta",
"Te"
] |
[
0.5,
0.5
] |
[
73,
73,
52,
52
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1967"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7474/MD_4911921783141760969647474.json
| null |
{"efermi": -0.4958033597878425, "id": "MD_4911921783141760969647474", "wf": 4.957444067207621, "hash": "4911921783141760969647474573978063119781200478749600494815287306306688400880208411132760253757923523714713467467524030123046488120877519169648160695695867"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5371450896556021778199230
|
5371450896556021778199230461669739937890469904308038529209506980480068004404312154216174625577919322637055128938328850494970714590179191683279852052931280
| 2025-04-16T17:39:34
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -54.430296
|
[] |
[] | null | 0.294086
|
unknown
| null | null | null | null | null | null |
CO_5815632134007381069399060
|
5815632134007381069399060535259909807962779852150818146605775983977153297821346515403772429262973788162356031826345244750720007431927822338725790169999558
|
5179202568265745212913686705947714130713788535682437762707891782434418625241420568149621356742353109387184595767191490598256781710803529941495654334226790
|
[
[
5.96736809958937,
4.969694745476026e-16,
0
],
[
-2.9836840497946846,
6.096117646942481,
0
],
[
-5.683070979118009e-17,
0,
18.62720677611806
]
] |
[
[
0.39583326980201466,
-0.03412861152012424,
9.376118147880167
],
[
-0.3957168590877129,
4.098031757849001,
9.251534318683886
],
[
2.9005743671376036,
2.108569164990971,
8.205895407034612
],
[
3.067365592575828,
1.9551023725833196,
10.42077920794522
],
[
1.9533025382297329,
-0.48711892222282277,
7.399066949343126
],
[
5.177753246577675,
1.9669564683353418,
7.706690111015953
],
[
1.9761547460522566,
4.266368726717003,
7.926819298657324
],
[
4.013706695424794,
4.551064616141633,
11.228217619646433
],
[
0.7894794894195625,
2.0974111262242956,
10.921556558460768
],
[
3.9910292968411842,
-0.20143255372155242,
10.70046617901622
]
] |
[
true,
true,
true
] |
P2Se6Ta2
|
PSe3Ta
|
A3BC
|
[
"P",
"Se",
"Ta"
] |
[
0.2,
0.6,
0.2
] |
[
73,
73,
15,
15,
34,
34,
34,
34,
34,
34
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2639"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1037/MD_2301258024930485840581037.json
| null |
{"efermi": -0.946059243460098, "id": "MD_2301258024930485840581037", "wf": 4.852702303155028, "hash": "2301258024930485840581037208073873325759316538080648075090243888586650240191778002433726618634690019975266492105357084028192483503875833751360400588336677"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5368154104514721206682369
|
5368154104514721206682369650156739764094098446765997470501514901057841055919618843347950904777848665162764416221577296793521886832181413475239645309694676
| 2025-04-16T18:16:00
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -9.80691
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1069309277809114454353450
|
10693092778091144543534509937621003576543631526121174826760447267119859131240077060666608393112860105863284813241242236318812291305944700238933456627372238
|
11855003783578485455667401423650224181695710631967501046936556807525469097430052233266439213074049194868668905253352901412954058795480286456217673755989441
|
[
[
3.601427367104529,
1.9860802327590252e-18,
0
],
[
-1.0384721065669534e-18,
3.601355280322844,
0
],
[
6.190496617588403e-18,
0,
19.44063058585152
]
] |
[
[
3.095202157228956e-18,
-7.221591092476252e-17,
9.720187589293824
],
[
4.7268533164428366e-17,
1.800677640161422,
12.173910804729386
],
[
1.8007136835522646,
2.849666196493696e-18,
7.266425265899588
]
] |
[
true,
true,
true
] |
CaTe2
|
CaTe2
|
A2B
|
[
"Ca",
"Te"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
20,
52,
52
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_60"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9220/MD_5405025358304429668059220.json
| null |
{"efermi": -1.0545308420063875, "id": "MD_5405025358304429668059220", "wf": 5.081565891545612, "hash": "5405025358304429668059220371396563943963590917844661410053834395516199274957690753988865230148154796629737376431038017098616788453703737346449706578581058"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5376375926334410263803424
|
5376375926334410263803424924338982988343127533549647224378534807127249967751273034306284210044687701849747256080132592206454235437984154664141172341893229
| 2025-04-17T17:45:49
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -66.151055
|
[] |
[] | null | 0.400565
|
unknown
| null | null | null | null | null | null |
CO_1024764341878648792411448
|
10247643418786487924114485779690414399964042809935543450401157925785818989290524829356327149202951416477070741307361371025166287947167453492604374092745223
|
150809618070500411022772409916296922074019996259831512896415813840021897430952926655594218032292067227237476753974736454149125476400578065474071819990171
|
[
[
3.237688968317948,
6.278909366962814e-21,
0
],
[
-1.6188444841589749,
2.8039208961159705,
0
],
[
1.366265591042526e-15,
2.3664414203187787e-15,
22.31281038735043
]
] |
[
[
1.3658495138296321e-15,
2.3664340804287172e-15,
11.156405193675212
],
[
1.6188444841589744,
0.9346402987053262,
13.847390036815142
],
[
1.6188444841589738,
0.934640298705325,
8.465420350535299
],
[
4.54553425906184e-15,
1.8692805974106492,
12.58772694090985
],
[
4.3702478994317535e-15,
1.8692805974106486,
9.725083446440632
],
[
1.8111898359660676e-15,
3.1407963105439653e-15,
14.822428626031186
],
[
9.231097017505748e-16,
1.5868248244481984e-15,
7.490381761319336
]
] |
[
true,
true,
true
] |
N2O2Zr3
|
N2O2Zr3
|
A3B2C2
|
[
"N",
"O",
"Zr"
] |
[
0.2857142857142857,
0.2857142857142857,
0.42857142857142855
] |
[
40,
40,
40,
7,
7,
8,
8
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2699"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9383/MD_3169952613801445964119383.json
| null |
{"efermi": 2.1965982449423977, "id": "MD_3169952613801445964119383", "wf": 4.427263341895407, "hash": "3169952613801445964119383700508283040161281343252480274904212884959871953276451706161088050347882129544346795998720709246538725863476101154262416999868193"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1096384464806097452103188
|
10963844648060974521031889621290694153493755966208962273460191597425151489967935147116659505343080253228192646794394972586232750007002756533313981087253172
| 2025-04-17T17:35:57
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -34.286522
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8039482882554178051285420
|
8039482882554178051285420432342851724094822547232365379978669606927510986486653286274364187257255151904205793957900732517200496580924761016595365373790684
|
9005234042874174761440648860685042530502820359948788018396341689557042285407121497288448129748644195740989355341329754128951931961733600751903828962746563
|
[
[
4.832496268169616,
-3.306748388205069e-18,
0
],
[
-2.75679481472998e-18,
3.431638941028485,
0
],
[
1.3588168196420004e-17,
0,
21.341805962036666
]
] |
[
[
2.4162481340848077,
2.6511103306279903e-17,
9.878597736204647
],
[
6.309250206915379e-16,
1.7158194705142424,
11.463237284509292
],
[
2.4162481340848077,
1.7158194705142424,
11.619539297532349
],
[
1.2734398319379716e-16,
4.4929765135040627e-17,
9.722298446442759
],
[
2.4162481340848077,
1.7158194705142424,
8.116288344931162
],
[
-4.655460158603855e-18,
-7.462394448933824e-18,
13.225545074523387
]
] |
[
true,
true,
true
] |
Cl2S2Ti2
|
ClSTi
|
ABC
|
[
"Cl",
"S",
"Ti"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
22,
22,
16,
16,
17,
17
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_146"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0364/MD_1050800972450322127640364.json
| null |
{"efermi": -1.6634896475015033, "id": "MD_1050800972450322127640364", "wf": 5.445443706878512, "hash": "10508009724503221276403642134806756203392369618463656991320496726489052617514501887548811815389006571406699222180112697564879420215028458626778333186021170"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5360277375253141999133384
|
5360277375253141999133384049188210382122790892247353180483744586218407228582161162785417658667284635538130443930808055999678811939781816557225009726331203
| 2025-04-16T20:52:54
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -33.145579
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1023996078656964583783021
|
10239960786569645837830218837374730426052689026660739784032966120994331237088099035956614291173405326521390822852519078079827203886226286184655721701904093
|
1273074777451292065258996978601600837116583044168708538434991421043468284719477058359781687267791992619977913128744951436792582949914296178761743683296362
|
[
[
3.7540433481687616,
-2.2189156112520127e-19,
0
],
[
-2.7464800267886106e-18,
6.497336917657768,
0
],
[
-7.52325266564016e-19,
0,
17.743450268994234
]
] |
[
[
-3.7878013241566872e-19,
0.00553816150130739,
8.879788845092808
],
[
1.8770216740843806,
1.0860513859712353,
10.229503656871506
],
[
-2.99491959696067e-18,
2.162616971063879,
7.513949832110874
],
[
1.8770216740843808,
3.2431302597176273,
8.863664147187489
],
[
3.7540433481687616,
4.325466530746755,
10.213594128578128
],
[
1.8770216740843808,
5.420538994160669,
7.529858657565679
]
] |
[
true,
true,
true
] |
S4Sc2
|
S2Sc
|
A2B
|
[
"S",
"Sc"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
21,
16,
16,
21,
16,
16
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_403"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3132/MD_1010036025984190826053132.json
| null |
{"efermi": -3.572983388243004, "id": "MD_1010036025984190826053132", "wf": 6.695066705296992, "hash": "10100360259841908260531321882692161978477502309829612120814126203676457207295456375463047572517997667549683877701274289808653946601441392681376380336772025"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5365809071089082443446627
|
5365809071089082443446627165164611873932444938384119490252643287080525468157670606562198012299051909474848627777532682456046198459846344388817537367711885
| 2025-04-16T21:56:50
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -19.533348
|
[] |
[] | null | 0.01282
|
unknown
| null | null | null | null | null | null |
CO_4969065279874216547293187
|
4969065279874216547293187996341639095624345801279163621751019784158770260435663712783569493386482709833536217038935278022512393281311038509372345179276310
|
908493052893807579082317605218462622496388184718533732398833940946531899318591672640119539659777033561555951929419463158546831594806239336967912927343867
|
[
[
3.855717459761647,
1.0137077035277662e-19,
0
],
[
-1.927858727678376,
3.34149145290597,
0
],
[
1.1545849352180779e-15,
1.999098960526888e-15,
18.85580293064
]
] |
[
[
3.8554172445215573,
0.00035352258680394245,
7.62362192781447
],
[
0.00029984399928386594,
2.227307708727255,
11.23348595776196
],
[
-0.00005484983065476288,
0.00033363558918960356,
10.162915874500673
],
[
0.000055235870633917895,
2.2273270655348787,
8.694177006146242
]
] |
[
true,
true,
true
] |
Cl2Ti2
|
ClTi
|
AB
|
[
"Cl",
"Ti"
] |
[
0.5,
0.5
] |
[
17,
17,
22,
22
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2411"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8104/MD_1161694618156148781278104.json
| null |
{"efermi": 0.4544727794726151, "id": "MD_1161694618156148781278104", "wf": 2.935289467366694, "hash": "11616946181561487812781042948204598553709807436896005388261156461354532440669876812407168004889985718918532489001928968983069188566269876910412390944459590"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5377428181954175043362690
|
5377428181954175043362690435215405044365390519029361863189335952425900219815118034933243183470668099350188480975176182398305049523450780212780366175226677
| 2025-04-17T17:45:49
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -26.068524
|
[] |
[] | null | 0.067132
|
unknown
| null | null | null | null | null | null |
CO_6881251472676193301912282
|
6881251472676193301912282344723998851343180521342954748005075816184155028461572201950592879509769123796002563521645736178555169915039676359156199143415095
|
1978198256468891170626945151672315982101533917129560871079287700259811245459474115684727718094295683257326628535196539826815031914980444672046838709746435
|
[
[
2.8961890551452,
-5.749152713539495e-20,
0
],
[
-1.4480945275726,
2.508173295918193,
0
],
[
0,
0,
19.74262373867182
]
] |
[
[
1.4480945275726,
0.8360577653060642,
8.55710280504852
],
[
1.4480945275726,
0.8360577653060642,
11.185520975736331
],
[
-1.0875317021131021e-18,
1.6721155306121285,
7.500018198937999
],
[
1.1273548831761293e-17,
1.6721155306121285,
12.242605628360431
]
] |
[
true,
true,
true
] |
O2Rh2
|
ORh
|
AB
|
[
"O",
"Rh"
] |
[
0.5,
0.5
] |
[
45,
45,
8,
8
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2501"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6872/MD_8015312245935826653166872.json
| null |
{"efermi": -1.6776272067575229, "id": "MD_8015312245935826653166872", "wf": 6.506420470660428, "hash": "8015312245935826653166872555796675550872025323896512705331647990365855596571487147686590245846303421266769005986213145413971992527715572703758133593738947"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5378898686023105406757305
|
5378898686023105406757305624700644650821469660712205963595550747415429757126087909286201419592618931352120795698329399694721110586082993906042208028223286
| 2025-04-16T21:43:25
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -17.373405
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7424635462160791303373464
|
7424635462160791303373464823877170759141782277443916828916113741108554303722435622870567585892476813698132233998521143787188717073377963590213855598063345
|
12496461802970575455605259647827436292697625891381454002650002586543084565621671370242427220070681144286411957628284576313472158279587109859964769854333197
|
[
[
3.474205514911969,
-2.1763837263536013e-18,
0
],
[
-1.737102755471463,
3.0086178237353787,
0
],
[
-4.834973368779434e-16,
0,
18.85580293064
]
] |
[
[
-0.011757006997656362,
0.0064723720690475755,
6.445021344913543
],
[
0.011786809266663758,
1.9992560248771387,
12.412081091065186
],
[
-0.005243627113726747,
0.002576576958415098,
10.90179693133801
],
[
0.005247679660905209,
2.003166435349321,
7.955295584052713
]
] |
[
true,
true,
true
] |
Bi2F2
|
BiF
|
AB
|
[
"Bi",
"F"
] |
[
0.5,
0.5
] |
[
9,
9,
83,
83
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_324"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1033/MD_5695285637342256899521033.json
| null |
{"efermi": -1.4155782755693176, "id": "MD_5695285637342256899521033", "wf": 6.722926444995361, "hash": "5695285637342256899521033505705228601185623169576215352377061849909315247871067620111489915234168363580316353305163356196332565705926321817585894928884182"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5378406310535431865341291
|
5378406310535431865341291155303861354296461992653618763828917443892532720054467799713298461422837771286248032382555857372824661835736863006483533935435882
| 2025-04-16T18:30:26
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -18.250458
|
[] |
[] | null | 1.673977
|
unknown
| null | null | null | null | null | null |
CO_5205342576048773970426659
|
5205342576048773970426659334063270264675339860704755834900589903433336476151391563286410772487966916339130304627565510793745772388171060187272861568567266
|
13169893715046736171985334101962640567480952559633813780086290202943790504463556470007866301826554656322052971680868228012313408346505375862398839690098545
|
[
[
3.14784516886499,
0,
0
],
[
-1.573922584432495,
2.7261138834171974,
0
],
[
0,
0,
16.88583555490694
]
] |
[
[
0,
0,
8.44291777745347
],
[
1.5739225844324949,
0.9087046278057325,
9.38583555490694
],
[
0,
1.817409255611465,
7.5
]
] |
[
true,
true,
true
] |
O2Pt
|
O2Pt
|
A2B
|
[
"O",
"Pt"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
78,
8,
8
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3261"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2215/MD_9224639443645492004712215.json
| null |
{"efermi": -2.8417380246795165, "id": "MD_9224639443645492004712215", "wf": 6.0331809031386365, "hash": "9224639443645492004712215102472349272897549748133717272510283239441360009335778667245259000441990003013905241854640530946225523022730489966837682451075647"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5378831313701341814108582
|
5378831313701341814108582472800379564824249019092212465509598164692105385740470504431850231379482462106040275708395557283969826128947327087388798376166599
| 2025-04-16T17:45:47
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -61.866008
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1240558400163089729164302
|
12405584001630897291643028386903875573439269982452416168303602229066434547706313489895051944626819775610177509222339450332396221271548791885603259744161209
|
12897786753921039908343427635135403636582680668082888766608528709026945679058718956782585611046929991178812418134535571573009255800679243652244818708692547
|
[
[
3.558083524152831,
2.8729927191034655e-20,
0
],
[
-1.7790417620764158,
3.081390720703209,
0
],
[
-1.436455917705276e-19,
0,
25.983697171244508
]
] |
[
[
2.440686853563922e-15,
2.054260480468804,
11.470432816087095
],
[
1.779041762076417,
1.027130240234402,
14.51358009090824
],
[
-1.6377465348903545e-18,
-1.6060996731168752e-17,
8.623810120229445
],
[
4.870553805565473e-18,
1.9374380863367575e-18,
17.36010513282358
],
[
1.0249785444107844e-18,
2.1662038414237444e-19,
12.99161063225355
],
[
1.779041762076417,
1.027130240234402,
9.97776345226885
],
[
2.4259806209588028e-15,
2.054260480468804,
16.00632345100964
],
[
1.779041762076417,
1.027130240234402,
18.53727833827905
],
[
2.4292162377240566e-15,
2.054260480468804,
7.446146839209285
]
] |
[
true,
true,
true
] |
C3F2Y4
|
C3F2Y4
|
A4B3C2
|
[
"C",
"F",
"Y"
] |
[
0.3333333333333333,
0.2222222222222222,
0.4444444444444444
] |
[
39,
39,
39,
39,
6,
6,
6,
9,
9
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_973"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7028/MD_1330208043475705292777028.json
| null |
{"efermi": 1.287534141394552, "id": "MD_1330208043475705292777028", "wf": 4.287108980188785, "hash": "13302080434757052927770281684957434197024079606346761673949188480402976163027270334801713484301586004002896412921666297649221422816830410612991669506753650"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5381017531955184621956967
|
5381017531955184621956967895494055833958663517003096117435112727572671317194721635475248254555761426991650527342954754241365289950291935300096050214241454
| 2025-04-16T22:04:30
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -18.36038
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_9180251639781825335673090
|
9180251639781825335673090047606397150367847184459825917981066780594404396779169277348974257473642539872768223995749334100946939236000604935518577765491052
|
7923972309045323343823036627450927545708283002350886948136374614515204757169547053963740037519655272464295692504383081219947671389474810946949283396939640
|
[
[
4.16185901303047,
3.334474462924211e-19,
0
],
[
-1.3082321701774759e-18,
3.5762847515190543,
0
],
[
-5.0009886057385075e-18,
0,
21.341805962036666
]
] |
[
[
2.0809295065152345,
1.3689086084938494e-16,
9.71879728645519
],
[
6.308079497633332e-17,
1.7881423757595272,
11.623079657762723
],
[
2.0809295065152345,
1.7881423757595272,
11.139073831367224
],
[
-1.3085340145076123e-18,
-6.8209844313759e-19,
10.20269871005652
],
[
2.0809295065152345,
1.7881423757595272,
7.511575936123508
],
[
3.3968374112876474e-18,
-9.60748152977833e-20,
13.83019590131621
]
] |
[
true,
true,
true
] |
Ag2I2O2
|
AgIO
|
ABC
|
[
"Ag",
"I",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
47,
47,
8,
8,
53,
53
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_130"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6568/MD_5044209892858804269896568.json
| null |
{"efermi": -1.563745683948758, "id": "MD_5044209892858804269896568", "wf": 5.581349814371494, "hash": "504420989285880426989656860212399285796588401229955785463203672157368973016042636381434271542622957100946339581105030919072546336327914424944739646087322"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5385814484494775252631804
|
5385814484494775252631804379173266587601450078704009986419361563087351903551645916824730085612042827193623354695822631907207879800040000511201779559395993
| 2025-04-16T16:09:58
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -32.39829
|
[] |
[] | null | 0.823876
|
unknown
| null | null | null | null | null | null |
CO_7339411836883590860990029
|
7339411836883590860990029434271535210654794161742808129194338727518100293958007297883139039932936645446189174379627791472195896836225890147201265789451897
|
762717862637496306041830396601839351251622308349319343058391948456531869863402243097638098984141591806030359722727031797947847340054756544176127076660660
|
[
[
5.226115868242793,
5.768758596343284e-19,
0
],
[
-1.6325604181574655e-19,
5.3385900296059265,
0
],
[
7.492610812247625e-18,
0,
16.278488446585754
]
] |
[
[
2.6130579203014355,
3.9152838578090306e-8,
8.139244164459862
],
[
-3.07931783128473e-8,
2.6692950538057656,
8.139244142466625
],
[
0.6108976765972464,
0.6621117550598069,
7.559247122632746
],
[
3.2239559790600714,
2.007182339526502,
8.719240498726917
],
[
4.6152182132703805,
4.676478358751604,
8.719241172071085
],
[
2.0021598459503647,
3.331407729313701,
7.559247785543072
]
] |
[
true,
true,
true
] |
Ni2S4
|
NiS2
|
A2B
|
[
"Ni",
"S"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
28,
28,
16,
16,
16,
16
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2916"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9548/MD_2861120097236143197069548.json
| null |
{"efermi": -2.3226193788488065, "id": "MD_2861120097236143197069548", "wf": 4.868253842029343, "hash": "2861120097236143197069548195415194776867598107009836173859311894476984547536593945567070265724259106398483742815536886478315216780454567430142918903002442"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1097255287128362009395829
|
10972552871283620093958293530330215975372968560342559924622980244342164936146351120591662114632750133557596392643194131657268234648162468498677010811284286
| 2025-04-16T18:52:40
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -31.861792
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3915759584523555883314971
|
3915759584523555883314971960419813667168096274204949788137288276917041143308798214141318145506663500693434917994825293994337198193421218902296877333572658
|
4932518536963949294822890275006836659337952111796477467646623015134910064535677355751101928922163015735389409421999413548243889400325707480792788176506555
|
[
[
4.653406983698819,
7.992194477173718e-19,
0
],
[
-2.8263178747538084e-18,
3.8383859933406077,
0
],
[
2.3661662637520438e-17,
0,
21.341805962036666
]
] |
[
[
2.326703491849409,
7.313078754321817e-16,
9.434520241542636
],
[
-6.321133388866301e-17,
1.9191929966703039,
11.90727630893728
],
[
2.326703491849409,
1.9191929966703039,
10.986630484854201
],
[
9.992324638862384e-17,
6.891061219342228e-17,
10.355166410115187
],
[
2.326703491849409,
1.9191929966703039,
7.709914754936909
],
[
3.2967732897323715e-17,
-4.156775516898972e-18,
13.631891112600856
]
] |
[
true,
true,
true
] |
Br2Os2Se2
|
BrOsSe
|
ABC
|
[
"Br",
"Os",
"Se"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
76,
76,
34,
34,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_779"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6494/MD_2867585104611895880026494.json
| null |
{"efermi": -1.110433939611832, "id": "MD_2867585104611895880026494", "wf": 5.309852244764787, "hash": "2867585104611895880026494052665171069121595748108267826995757387223534916398374540397851121490058151833983139666336708864414439643025976073797613133684085"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1097731942017015020742300
|
10977319420170150207423000122893336272636908364573085414412104059207481372605227742977955380367233393425716692002709617877424199070866353276050248860484655
| 2025-04-16T21:44:51
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -32.680716
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4413056618953600614429004
|
4413056618953600614429004240581391431163793900332979645457178215064185217180141588141455887656121144600470029812440563226649039934844535217948409976519960
|
6392087639003218228914130468518951280409684611143502789720236968788062710652131601632732020963961185262562421983071495040853790338361707670071219336061781
|
[
[
3.874730522666179,
-2.9955712043159413e-19,
0
],
[
1.7612610246500295e-18,
3.315781879535343,
0
],
[
-4.772200252607731e-19,
0,
21.341805962036666
]
] |
[
[
1.9373652613330887,
5.899739923509449e-17,
9.735128976562772
],
[
-1.9502057226984597e-16,
1.6578909397676715,
11.606677369026736
],
[
1.9373652613330887,
1.6578909397676715,
10.93673101989358
],
[
1.8808895420973368e-19,
-2.4413912021606598e-18,
10.405075533731871
],
[
1.9373652613330887,
1.6578909397676715,
7.785293999869686
],
[
1.1017454211292717e-18,
2.4351579126450043e-18,
13.556512174552655
]
] |
[
true,
true,
true
] |
Br2N2Rh2
|
BrNRh
|
ABC
|
[
"Br",
"N",
"Rh"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
45,
45,
7,
7,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_138"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3803/MD_3986602226802174745853803.json
| null |
{"efermi": -1.5955316608819416, "id": "MD_3986602226802174745853803", "wf": 5.766815720176196, "hash": "3986602226802174745853803006194195300846732361083169302855150701192850992962844964227835097307129486324145479983103730235293496577586135113759734958564872"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1097752483919031168540192
|
10977524839190311685401929827659372179935550851468157836150882936730399055437242546537680830852565779584397206528093213992724814039957735137084799693085132
| 2025-04-16T19:03:50
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -22.261998
|
[] |
[] | null | 1.533624
|
unknown
| null | null | null | null | null | null |
CO_1001830212184970848958410
|
10018302121849708489584101386374069666705466323190406595894056534799420723998012539170021757025026580553464024557188686641311725636072869249187894173410931
|
10762409929557993568067471199761502795082621035343198096539806959236345233445876083454377182157427675809659788092655447188406707879119257463757591762483498
|
[
[
3.185945949661419,
0,
0
],
[
-1.5929729748307095,
2.7591101274909273,
0
],
[
0,
0,
18.14559487597237
]
] |
[
[
0,
0,
9.072797437986186
],
[
1.5929729748307093,
0.919703375830309,
10.645594875972371
],
[
1.5929729748307093,
0.919703375830309,
7.500000000000001
]
] |
[
true,
true,
true
] |
S2W
|
S2W
|
A2B
|
[
"S",
"W"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
74,
16,
16
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3223"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5190/MD_7510870178067142243075190.json
| null |
{"efermi": -0.08852439178279614, "id": "MD_7510870178067142243075190", "wf": 4.733260386154608, "hash": "7510870178067142243075190435600832281444105685070901175337718929912126609794191982808851063160935319987842076638208610408324844872889982759422038328322601"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1096742475024299368169623
|
10967424750242993681696234253368108028356139848836014564181836717526147688794694075567678369840783449787451659568163911315934681517072036181125343068568937
| 2025-04-16T20:12:06
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -8.666008
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1462566873357398595531179
|
1462566873357398595531179972314864921929178708906554703133215397580593833461963539514340427625002868847526745372765115220191372664065703885638035878365004
|
9743147339842740209837674483149094377949430909506265798267988561700736804921360813372299215486907530582214310344733053917285230920379588666839365477125011
|
[
[
3.979087752555365,
1.2314740896047315e-18,
0
],
[
-1.989543876277683,
3.445991077600474,
0
],
[
0,
0,
18.028870821332553
]
] |
[
[
-2.555429567642605e-18,
-7.749332632361572e-18,
9.014435410666108
],
[
1.989543876277682,
1.1486636925334914,
10.522878674760877
],
[
-3.9147704803824354e-16,
2.297327385066983,
7.505992146571479
]
] |
[
true,
true,
true
] |
AlBr2
|
AlBr2
|
A2B
|
[
"Al",
"Br"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
13,
35,
35
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2125"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9057/MD_4665994752546154221859057.json
| null |
{"efermi": -1.3070099312655972, "id": "MD_4665994752546154221859057", "wf": 4.144732255969306, "hash": "4665994752546154221859057698219647418304799891105666467763181313437884181954098842285053444093220351216273439411554607840484316457350281621102507298488376"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1039104440553480650829578
|
10391044405534806508295788468991674586348057273479940485621434278973607921557589385884558568551556276338881200332784958142800236141468106491792240098136454
| 2025-04-16T16:56:02
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -21.30566
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4922243312366036885757784
|
4922243312366036885757784036918030736766186834640426387278097633201878649347095486202324184134641012400307809902068814963642711904273998130275596590833246
|
4261741465056691587377084804544951950390187763880704761999605289247879731196438281073407441539681532632299222418092171202758927333471123563341191037684241
|
[
[
3.558224515306776,
-5.452193078096003e-18,
0
],
[
-1.7791122556208736,
3.0819106925442794,
0
],
[
2.053470473141357e-18,
-4.6318211775668405e-37,
18.85580293064
]
] |
[
[
-0.0005511038538640271,
0.0003060445536864469,
7.150230828666313
],
[
0.0005523944405055399,
2.0543003297284606,
11.706864746876985
],
[
0.000015619689836274852,
-0.00002340452946468879,
10.173182807489987
],
[
-0.000013514314351963191,
2.054629297855655,
8.683909940191029
]
] |
[
true,
true,
true
] |
Br2Fe2
|
BrFe
|
AB
|
[
"Br",
"Fe"
] |
[
0.5,
0.5
] |
[
35,
35,
26,
26
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1931"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9541/MD_3921631243985648810919541.json
| null |
{"efermi": -0.5223177876721521, "id": "MD_3921631243985648810919541", "wf": 4.620012629821682, "hash": "3921631243985648810919541796184681325473227529938947266625926302668044980372106712157595700019564978051057833738224312129707253215802140940121910679315470"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5406869659690100454149727
|
5406869659690100454149727358520715036938116635205383557165550018579594334557322202035386218016503693399001126724045478038091887889591076192694200180631487
| 2025-04-16T22:04:30
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.308631
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7046501873822855017258941
|
7046501873822855017258941804643394100596627424590994515613188586702436156458062471412389161658807089014108311406769111966279349218055072208452649263894790
|
5912311773797860308341462617153704537551355961494975322097621661374167260977418514971673826246294835657804759218103090168977821964094716423634155787148117
|
[
[
3.484445492226045,
1.5334768945337998e-18,
0
],
[
-1.7422227461130224,
3.0176183143699276,
0
],
[
-7.311931765875434e-18,
0,
19.5
]
] |
[
[
-3.6639699352002666e-18,
6.939511527523427e-17,
9.806171753569847
],
[
1.7422227461130222,
1.0058727714566424,
11.64484508579165
],
[
-5.950067992734025e-17,
2.011745542913285,
7.798998938618683
]
] |
[
true,
true,
true
] |
BrITa
|
BrITa
|
ABC
|
[
"Br",
"I",
"Ta"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
73,
35,
53
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2050"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9228/MD_1071037039422975940539228.json
| null |
{"efermi": 0.9863228140140423, "id": "MD_1071037039422975940539228", "wf": 3.38505474073731, "hash": "10710370394229759405392284124338624507570658526769222749852705905239961081394842253410271505581602290948794027829234312100180822203231576882874140061509837"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5392821335872217041237923
|
5392821335872217041237923052462122698416722125286883183097508805768094067006941971455429897850806782844681785298858674097981159181820743547128451243590151
| 2025-04-16T16:52:27
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -18.453767
|
[] |
[] | null | 0.0003
|
unknown
| null | null | null | null | null | null |
CO_9593676886632822933611474
|
9593676886632822933611474327995174548623049361006420467628547201627644418661341703503814398366133180630415084770805710091024816296978364230516381379273531
|
13097679553409183059299215344868509247271751821737415357007927019183471375767253988614556126006518919219767085031497023576234855730020311517539108500733078
|
[
[
2.4672312604313453,
-1.7550685731635223e-20,
0
],
[
-1.233615630215672,
2.1366849485446453,
0
],
[
1.118374734265682e-17,
0,
15
]
] |
[
[
6.555843649634309e-18,
3.5806823780399034e-17,
7.49999997324258
],
[
1.2336156302156727,
0.7122283161815485,
7.500000005491712
]
] |
[
true,
true,
true
] |
C2
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2380"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7790/MD_1071449727547322457887790.json
| null |
{"efermi": -1.9121439793783885, "id": "MD_1071449727547322457887790", "wf": 4.248481577688634, "hash": "10714497275473224578877904723891168955827299095452160408287520008349687942787836871984497319387321888647750271487782268405832746038396424636623189937025519"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5394751010645241198958352
|
5394751010645241198958352928365817058511693217284875996162807551994110081566647691608907082588396398121704901329507002009370113278134821651427194020244782
| 2025-04-16T21:13:01
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -26.305451
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1283489630261157761734995
|
12834896302611577617349955194690972765644599889907782806425212372477368959581021329426836328262293269089399841726023223848670732686638950257404954333666657
|
8679368828505108750259823975735905705825584083164163918649574198790568794654641286423850785591226920620383315338132781358777630482914665594595137442782702
|
[
[
4.82708150909845,
6.787238523959931e-18,
0
],
[
2.8878625744307973e-16,
4.82708150909845,
0
],
[
1.2907160766316749e-15,
1.2907160766316749e-15,
21.07899318448914
]
] |
[
[
4.627410874448061,
4.627410874448061,
10.539496591940635
],
[
2.213910150942904,
4.622250639643392,
10.539496592312798
],
[
4.6222506396433936,
2.2139101509429038,
10.539496592312798
],
[
2.2043327524590377,
2.204332752459064,
8.592979811450217
],
[
4.6309267523633695,
4.630926752363371,
7.111252062008485
],
[
2.204332752458735,
2.204332752458737,
12.48601337317581
],
[
4.630926752342227,
4.630926752342227,
13.967741122428743
]
] |
[
true,
true,
true
] |
AgI2S2Sr2
|
AgI2S2Sr2
|
A2B2C2D
|
[
"Ag",
"I",
"S",
"Sr"
] |
[
0.14285714285714285,
0.2857142857142857,
0.2857142857142857,
0.2857142857142857
] |
[
47,
16,
16,
38,
53,
38,
53
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1374"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5032/MD_1908986070172250879255032.json
| null |
{"efermi": -1.1352994285131883, "id": "MD_1908986070172250879255032", "wf": 5.4558758654761235, "hash": "1908986070172250879255032735602670383796389825576663257774282644504755169294221949225669284341222769821967223894104608314144980472244431016646858107162720"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.