Datasets:
colabfit
/
JARVIS_QE_TB

Dataset card Data Studio Files
xet
Community
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_1002490405791354886018747
10024904057913548860187475904021155743899719670413186142502026109018609090990748410961840620959496457019695416454043566147387090999877591923430457987450818
2025-04-16T20:58:52
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-262.740884
[ [ -1.9828872390581267e-49, -3.1226837844731383e-29, 0 ], [ 0, 0, 0 ], [ 4.957218097645317e-50, 7.806709461182846e-30, 0 ] ]
[ [ 0.10801333254409472, -7.963677435763113e-17, 0 ], [ -7.963654573136656e-17, 0.10801333254409481, 0 ], [ -2.3833331730438148e-33, -4.1280541470762354e-33, -0.0020421971706695284 ] ]
false
0
indirect
2.1261
null
null
0
0
null
CO_1229769909274794695558456
12297699092747946955584568264001475405382946468729698653340550238590501692049775000427155321561746520651022158560380161393143978857903483517444592960051232
6980829103755558182453043437966756334053074496026536159121352870711071298195622032941781234929917888645628506770590871642246935001058844342481997854378013
[ [ 4.279367122578303, -2.717374875034646e-20, 0 ], [ -2.1396835612891496, 3.7060406402727253, 0 ], [ 0, 0, 5.29177249 ] ]
[ [ 9.502103820620675e-16, 2.4706937601818173, 0 ], [ 0, 0, 0 ], [ 2.139683561289152, 1.2353468800909075, 0 ] ]
[ true, true, true ]
GaNaP
GaNaP
ABC
[ "Ga", "Na", "P" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 11, 31, 15 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__NaGaP__187__559241" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/8142/MD_8591059991358786845838142.json
null
{"crystal_system": "hexagonal", "jid": "JQE-469043", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ga_Na_P_kspace/hex_trim_3.in_vnscf_2D-mid_3'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "8591059991358786845838142536513424434288593715701872833516226746195234924609531637616208435153625848675262279110193614284908781545684984404095691483828362", "id": "MD_8591059991358786845838142"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002441504801675445023622
10024415048016754450236226086422491082840995663353512296787394712201262977525283287072120793036975184826856366356976027590106028564692304364915136460212815
2025-04-16T16:29:31
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-420.817118
[ [ -2.3903068437569705e-30, 2.3903068437569705e-30, -2.3903068437569705e-30 ], [ -1.3146687640663343e-29, 3.585460265635456e-30, 1.5536994484420307e-29 ], [ -7.469708886740532e-31, 7.469708886740532e-31, -4.481825332044321e-31 ] ]
[ [ 0.32429501621260454, 1.7918428553195613e-16, -5.97280951773187e-17 ], [ 1.7918428553195613e-16, 0.32429501621260454, -9.954682529553117e-17 ], [ -9.954682529553117e-17, -9.954682529553117e-17, 0.3242950162126047 ] ]
false
0
indirect
4.9149
null
null
0
0
null
CO_8857610019001591226533087
8857610019001591226533087576228608610119926458103807722400452538321158238791514837922958281410157800294679884180135385088406822480155717491856470662134569
2449304433710156638145512557959061545584020292144832064086472025464241938969644893052759460656237110601831329220571909878350984137599945818763361380681401
[ [ 0, 2.720794926605448, 2.720794926605448 ], [ 2.720794926605448, 0, 2.720794926605448 ], [ 2.720794926605448, 2.720794926605448, 0 ] ]
[ [ 0, 0, 0 ], [ 4.081192389908172, 4.081192389908172, 4.081192389908172 ], [ 1.360397463302724, 1.360397463302724, 1.360397463302724 ] ]
[ true, true, true ]
Re2Zn
Re2Zn
A2B
[ "Re", "Zn" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 30, 75, 75 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__ZnRe2__225__826749" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/2821/MD_9099338785019510978122821.json
null
{"crystal_system": "cubic", "jid": "JQE-733952", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Re_Zn_kspace/POSCAR_mg2si_vnscf_vol-mid_2'", "spacegroup_number": 225, "spacegroup_symbol": "Fm-3m", "hash": "9099338785019510978122821293644934594426855232837068587177012765777036843547007488005958499885107772668998408165151021080613865532302757860058600580398318", "id": "MD_9099338785019510978122821"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002485942627566813902679
10024859426275668139026797083797908459158794850828264093153618639351884260535997577874468854330137977649746740300773237089111286307090810541641455456950620
2025-04-16T15:44:18
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-123.090273
[ [ -1.5578859830172012e-47, 7.806709461182836e-30, -1.7995435351212154e-95 ], [ -1.5578859830172012e-47, 7.806709461182836e-30, -1.7995435351212154e-95 ], [ -7.789429915086006e-48, 3.903354730591419e-30, -8.997717675606077e-96 ] ]
[ [ 0.07567491539747281, 3.469037402375646e-17, 8.61613559526027e-50 ], [ 2.96626944824201e-17, 0.07567491539747276, 1.0957058360017483e-51 ], [ 6.800785018975619e-32, -3.9264350614063445e-32, 0.08129656298873157 ] ]
false
0
indirect
1.47
null
null
0
0
null
CO_5073338194978945349036970
5073338194978945349036970057935259163022097440345813449874740902115664953535460821603259203414876685666164113548963297125979319892082005926719328133811068
5539582745416387810372017405466326062807274187366773788714185214117046330208279121628539559373158419769083599266977456653008991536862989522485867340736567
[ [ 4.396049900943073, 8.772639170672698e-18, 6.771007118275243e-50 ], [ -2.1980249504715372, 3.8070908905207688, -8.516657390955576e-50 ], [ -3.520923701503126e-48, 0, 3.0481050192960657 ] ]
[ [ -9.76119163485628e-16, 2.538060593680513, 1.5240525096480328 ], [ 0, 0, 0 ], [ 2.1980249504715363, 1.2690302968402558, 1.5240525096480328 ] ]
[ true, true, true ]
BeBiCl
BeBiCl
ABC
[ "Be", "Bi", "Cl" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 4, 83, 17 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__BeBiCl__187__551583" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/0963/MD_5804200846341121093140963.json
null
{"crystal_system": "hexagonal", "jid": "JQE-182879", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Be_Bi_Cl_kspace/POSCAR_mgb2_2_vnscf_vol-mid_2'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "5804200846341121093140963043206776040474784919623060022450758982461578942382500371730182492977135874055977619353792713450294733386825372440378205069322315", "id": "MD_5804200846341121093140963"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002401256615823144633069
10024012566158231446330692854933790182112170488226206130324762342679844321109633108925577060932915434643747731663349451988407402618756294570819416384441729
2025-04-16T15:42:26
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-412.971566
[ [ 0, 0, -0.937920019231623 ], [ 0, 0, 0.9378938533760524 ], [ 0, 0, -0.19698322300545007 ], [ 0, 0, 0.1970093888610207 ] ]
[ [ -0.0687662060121002, 0, 0 ], [ 0, -0.0687662060121002, 0 ], [ 0, 0, -0.025819539144350347 ] ]
false
0
indirect
2.7048
null
null
0.93792
0.567452
null
CO_3396508143094087486455269
3396508143094087486455269384090948148595936048094351075457381142610940881244171350770512411243724126711479740708634083399738277480658159351752737768834442
11623302056977615377191740779161282745653642639200208505725896288740412272141940425797351812796551544825104105538557891896391316617817921257888107985379455
[ [ 3.5253233775494377, 0, 0 ], [ 0, 3.5253233775494377, 0 ], [ 0, 0, 8.466835984 ] ]
[ [ 0, 0, 1.53369197604119 ], [ 1.7626616887747188, 1.7626616887747188, -1.5336920480092957 ], [ 0, 0, -0.8475487820350249 ], [ 1.7626616887747188, 1.7626616887747188, 0.8475488540031308 ] ]
[ true, true, true ]
Cu2Si2
CuSi
AB
[ "Cu", "Si" ]
[ 0.5, 0.5 ]
[ 29, 29, 14, 14 ]
4
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__CuSi__129__318893" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7020/MD_5340985895930281732017020.json
null
{"crystal_system": "tetragonal", "jid": "JQE-426866", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Cu_Si_kspace/rocksalt.in.2lay_vnscf_2D_5'", "spacegroup_number": 129, "spacegroup_symbol": "P4/nmm", "hash": "5340985895930281732017020806295553769432325513366816321212161393390737045194299779529164435716465638796540462274386669179154597410115812009799284416266412", "id": "MD_5340985895930281732017020"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002438755665782824375929
10024387556657828243759290093645761025849875155316277947038764659924424108017679531768705211156340945390426160018474891549721700503501939874162921665496788
2025-04-16T17:57:27
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-248.42824
[ [ -1.370191149703629, 3.248084744789365, 1.0439737718385937 ], [ 3.248084744789365, -1.370191149703629, 1.0439737718385937 ], [ -0.4445723251796191, -0.4445723251796191, -0.10667990417970528 ], [ -1.4333212699061164, -1.4333212699061164, -1.9812676394974815 ] ]
[ [ 0.4776233421244161, -0.07751637783555614, 0.024114997932114825 ], [ -0.07751637783555614, 0.4776233421244161, 0.024114997932114825 ], [ 0.024114997932107186, 0.0241149979321072, 0.42125183628479895 ] ]
false
0
indirect
4.9856
null
null
3.676596
2.706343
null
CO_7591417636896847670915527
7591417636896847670915527114012038210340742348890635452857356578927778469422997721454511039877815812278124362681795626302646743909450802907908854179966554
1965352483738493505529300815998993939811770327989801463410259999766046854088712458597664337486249525686684926306409609283635174881554883985053745448571237
[ [ -2.1938910034857417, 2.3137738403902612, 2.794070793388239 ], [ 2.3137738403902612, -2.1938910034857417, 2.794070793388239 ], [ 1.890519607619686, 1.890519607619686, -2.7093877719660493 ] ]
[ [ -0.3117532858568444, 2.043255726110624, 1.2181154853748217 ], [ 2.043255726110624, -0.3117532858568444, 1.2181154853748213 ], [ -0.04440483715179217, -0.04440483715179217, 2.6364198826356153 ], [ 0.40335028432028125, 0.40335028432028114, 0.6289612929602997 ] ]
[ true, true, true ]
NW3
NW3
A3B
[ "N", "W" ]
[ 0.25, 0.75 ]
[ 74, 74, 74, 7 ]
4
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__monoclinic__W3N__8__812153" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/0028/MD_8285018537633007074530028.json
null
{"crystal_system": "monoclinic", "jid": "JQE-833727", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/W_N_kspace/POSCAR_pd3te_vnscf_vol_1'", "spacegroup_number": 8, "spacegroup_symbol": "Cm", "hash": "8285018537633007074530028176520770123141415170652035568701295902049655183832686928527703838385267556043813326469991195309509671302669637592634213212261242", "id": "MD_8285018537633007074530028"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002425251763730893572838
10024252517637308935728385407096859735993360476042631831024461758937821156794794098211379712681040382273181632184822529860062365159001132390061408513716254
2025-04-16T16:23:41
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-107.170644
[ [ 0.03895970396947177, -0.03895970396947177, -0.03895970396947179 ], [ -0.09366034037143743, 0.09366034037143743, 0.09366034037143747 ], [ 0.054700636401965604, -0.054700636401965604, -0.054700636401965645 ] ]
[ [ -0.1449532632822057, 0.00708364418070955, 0.007083644180709452 ], [ 0.007083644180709571, -0.1449532632822057, -0.0070836441807095325 ], [ 0.007083644180709452, -0.007083644180709492, -0.14495326328220576 ] ]
false
0
indirect
-2.8188
null
null
0.162224
0.10815
null
CO_1063051827103634899279735
10630518271036348992797357544446772701173283663421112432075369566632813277961363713957158588065918551143343682223423685278737400375402405855594588902285741
1190418029047995779251844637077040908735708480218902823300486915431027816714558489225785431144198060467136444527667934197798877656348245853225643043441425
[ [ 2.0060454751827286, 2.0060454751827286, 7.244782503433682e-17 ], [ 2.006045475182728, -1.6316498767143702e-17, 2.0060454751827272 ], [ 1.1693491086410837, 4.8487873169071, 4.848787316907102 ] ]
[ [ 0.13565571352954048, -0.13565571352954042, -0.13565571352954048 ], [ 0.27349971425962794, 1.732545760923101, 1.7325457609231005 ], [ 0.7601936808519025, 3.2518972695135573, 3.2518972695135577 ] ]
[ true, true, true ]
AlCrO
AlCrO
ABC
[ "Al", "Cr", "O" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 13, 24, 8 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__trigonal__AlCrO__156__377608" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/0755/MD_1336655260440284410140755.json
null
{"crystal_system": "trigonal", "jid": "JQE-48005", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Al_Cr_O_kspace/fcc_tern.in_vnscf_vol-mid_4'", "spacegroup_number": 156, "spacegroup_symbol": "P3m1", "hash": "13366552604402844101407554154454809711166332316852784160650328629446123333535211057673847584859285552131822895469297416344144519378430101878956661078163537", "id": "MD_1336655260440284410140755"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002491744184162574864304
10024917441841625748643040434473213443414525193722337455047533651082198955537052424484081775292374560096496170892251520365015738153519753560767514632948821
2025-04-16T16:28:13
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-235.242633
[ [ 0, 0, 2.1696993012931774e-22 ], [ 0, 0, -2.630841441869213e-23 ], [ 0, 0, 4.848428085552015e-30 ], [ 0, 0, 9.69685617110403e-30 ] ]
[ [ -0.04661476289524478, 0, 0 ], [ 0, -0.04661476289524478, 0 ], [ 0, 0, -0.04052107591056995 ] ]
false
0
indirect
-0.3636
null
null
0
0
null
CO_1205071672917504313013156
12050716729175043130131569224216869495679825528891794596825764469135840134999240667272512186598166663610646038372060035807844166499117490876038123055448968
9467435462249839135740895267053230467294915378381524194873379877976277891663208334189315109624017586065703979452195994440273365996531618529359006707017896
[ [ 5.408665941503048, 0, 0 ], [ 0, 5.408665941503048, 0 ], [ -2.704332970751524, -2.704332970751524, 5.656517202019508 ] ]
[ [ 0, 2.704332970751524, 2.828258601009754 ], [ 2.704332970751524, 0, 2.828258601009754 ], [ 2.704332970751524, 2.704332970751524, 0 ], [ 0, 0, 0 ] ]
[ true, true, true ]
La3Pb
La3Pb
A3B
[ "La", "Pb" ]
[ 0.75, 0.25 ]
[ 57, 57, 57, 82 ]
4
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__La3Pb__139__117143" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/3715/MD_2264532159532929075753715.json
null
{"crystal_system": "tetragonal", "jid": "JQE-553123", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/La_Pb_kspace/POSCAR_bcc_31_vnscf_vol-mid_5'", "spacegroup_number": 139, "spacegroup_symbol": "I4/mmm", "hash": "2264532159532929075753715969510383185679936697908678048516557229039648582394325180710029848217907898041827505451194505076061120416903245665684062134635677", "id": "MD_2264532159532929075753715"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002446387373110229470888
10024463873731102294708882908699787340159977674875387923768336405273638938265836539048414882584808741990407521182756928396646706838979220686262650948901227
2025-04-16T17:32:02
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-662.98432
[ [ 1.9122454750055758e-29, 1.9122454750055758e-29, -1.9122454750055758e-29 ], [ 1.0039288743779275e-28, -1.0039288743779275e-28, 1.2907656956287647e-28 ], [ 1.242959558753625e-28, -1.242959558753625e-28, 1.051735011253067e-28 ] ]
[ [ -0.0002752007350810851, -9.721369657766716e-20, -9.721369657766716e-20 ], [ -9.721369657766716e-20, -0.00027520073508108527, -9.721369657766716e-20 ], [ -1.3609917520873402e-19, -1.3609917520873402e-19, -0.00027520073508108527 ] ]
false
0
indirect
0.324
null
null
0
0
null
CO_3379811239658050778947827
3379811239658050778947827969029693841196232829340749799996574986208738417514936581378214286115709998520498442263695665755852164894928817070847281096780006
3663745250117191247585450176903395118753558578264352138260165194807145842754441379083910643131402518959042242254685002164303932162165928864505150534071415
[ [ 0, 2.8346853733690276, 2.8346853733690276 ], [ 2.8346853733690276, 0, 2.8346853733690276 ], [ 2.8346853733690276, 2.8346853733690276, 0 ] ]
[ [ 4.252028060053541, 4.252028060053541, 4.252028060053541 ], [ 1.4173426866845138, 1.4173426866845138, 1.4173426866845138 ], [ 0, 0, 0 ] ]
[ true, true, true ]
CuZn2
CuZn2
A2B
[ "Cu", "Zn" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 30, 30, 29 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__Zn2Cu__225__629212" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/9358/MD_1878316038162871345179358.json
null
{"crystal_system": "cubic", "jid": "JQE-428764", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Cu_Zn_kspace/POSCAR_simg2_vnscf_vol-mid_3'", "spacegroup_number": 225, "spacegroup_symbol": "Fm-3m", "hash": "1878316038162871345179358765981024897989544417282558420200195677327456476796096738927430104984684595784736178174893222271774092187162304148608975165378547", "id": "MD_1878316038162871345179358"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002455648864710962381374
10024556488647109623813744080875959493798939061211125131227314309262697439654023669607609254193334873892466082554072121450152233515913797564417728322896509
2025-04-16T15:23:14
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-302.73989
[ [ -4.049823627405152e-35, 2.046482044851726e-24, 0 ], [ -4.049823627405152e-35, 2.046482044851726e-24, 0 ] ]
[ [ 1.0979568213638644, 6.608376536035813e-11, -2.7203998711410952e-31 ], [ 6.608375327785072e-11, 1.0979568212130082, -6.871478242579949e-32 ], [ -7.770344934321748e-43, 3.9265589945167147e-32, 1.0832387938238222 ] ]
false
0
indirect
6.4402
null
null
0
0
null
CO_5368675598605638781829000
5368675598605638781829000403060587794116666206780977545796660450024987914889643363500728189984218664874509892392008648038175370472684421456973848267628171
1552054528905251024414913181133990114587972420303108445709025917750300012798290989066335696694815070695205714480899873350058591085231215320272675954231062
[ [ 2.6740713627482364, 5.29177249e-11, 0 ], [ -1.3370356815593303, 2.3158137318050795, 0 ], [ 0, 0, 3.708144021276628 ] ]
[ [ -2.571782527035252e-10, 1.5438758212982195, 1.854072010638314 ], [ 0, 0, 0 ] ]
[ true, true, true ]
TlZn
TlZn
AB
[ "Tl", "Zn" ]
[ 0.5, 0.5 ]
[ 81, 30 ]
2
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__TlZn__187__817308" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/3133/MD_3999196658277576314573133.json
null
{"crystal_system": "hexagonal", "jid": "JQE-855151", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Zn_Tl_kspace/hcp.in2_vnscf_vol-dense_1'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "3999196658277576314573133226554689299788298507986835904565972081907167757827819452571780975719402769247274626445953297023045987321427616084310337401031565", "id": "MD_3999196658277576314573133"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002475075579803985530872
10024750755798039855308727734596684624768588625938678190373692832858654653903793889819570328600814340103553926574537037787755546921859138492893604104653701
2025-04-16T16:26:20
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-176.703458
[ [ 0, 0, 0 ], [ 1.1951534218784849e-29, -1.1951534218784849e-29, 1.1951534218784849e-29 ], [ -7.648981900022306e-29, 7.648981900022306e-29, -7.648981900022306e-29 ] ]
[ [ -0.0006915280825797251, 0, 7.777095726213373e-20 ], [ -3.8885478631066866e-20, -0.0006915280825797251, 7.777095726213373e-20 ], [ -3.8885478631066866e-20, 0, -0.000691528082579725 ] ]
false
0
indirect
2.2731
null
null
0
0
null
CO_8527193040591894380093570
8527193040591894380093570996745162440426027264868451807986675503502879497854400930392738798452149693858987065428876126362650954064706109341039069680140574
8761192315316131457775783549352723818551828605417788769283626542828264758710666924456058936966449041942834560497261211077657083342461712582157812121107510
[ [ 0, 3.6628565030789946, 3.6628565030789946 ], [ 3.6628565030789946, -1.0638020819029093e-21, 3.6628565030789946 ], [ 3.6628565030789946, 3.6628565030789946, 0 ] ]
[ [ 0, 0, 0 ], [ 1.8314282515394968, 1.8314282515394968, 1.831428251539498 ], [ 5.494284754618488, 5.494284754618488, 5.494284754618493 ] ]
[ true, true, true ]
BaClFe
BaClFe
ABC
[ "Ba", "Cl", "Fe" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 56, 26, 17 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__BaFeCl__216__49422" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/8170/MD_1160301205027943639918170.json
null
{"crystal_system": "cubic", "jid": "JQE-132960", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ba_Cl_Fe_kspace/POSCAR_hh1_vnscf_vol-mid_3'", "spacegroup_number": 216, "spacegroup_symbol": "F-43m", "hash": "11603012050279436399181706738370696948426717013059687384553594947542229995896920733160862259446708090825202833718603687116785728163723549358363997809654508", "id": "MD_1160301205027943639918170"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002417770621269840171761
10024177706212698401717610250855177907127058019172510690706775967464062760210155983127066949696595639908272509071655270122022255921414485750687628005095277
2025-04-16T15:44:05
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-329.881022
[ [ 0, 0, -4.498249949332513 ], [ 0, 0, 7.07697486219807 ], [ 0, 0, -2.578724912865558 ] ]
[ [ -0.005642805197481045, 0, 0 ], [ 0, -0.005642805197481045, 0 ], [ 0, 0, 0.07069812246216972 ] ]
false
0
indirect
10.4502
null
null
7.076975
4.717983
null
CO_4364044624045654878057534
4364044624045654878057534529519913340870678486341855948348845729082144250976805377598838438297478033199439661055202640607694357927911103192664450456325195
100461631272485546858448911574237263863900080730059007146736617182421343683645749392542576355937302766609583089557572228994220862160553883302790893624937
[ [ 5.29177249, 0, 0 ], [ 0, 5.29177249, 0 ], [ 0, 0, 9.3135195824 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 1.8844419436350164 ], [ 0, 0, -2.490803837284447 ] ]
[ true, true, true ]
HfNiSn
HfNiSn
ABC
[ "Hf", "Ni", "Sn" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 72, 28, 50 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__HfNiSn__99__18746" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/9091/MD_1173117402654889800519091.json
null
{"crystal_system": "tetragonal", "jid": "JQE-501527", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Hf_Ni_Sn_kspace/bac_line.in_vnscf_coords-small2_1'", "spacegroup_number": 99, "spacegroup_symbol": "P4mm", "hash": "11731174026548898005190913973484788360920779407901242364304941691719652583246189177959468369293363064732340407924298914735378753867378523104893765010507279", "id": "MD_1173117402654889800519091"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002494746624642801760187
10024947466246428017601878717679534534956586444068054843594520004066752807645792830469621188049196590621764677011476985435335073570904376948196875480894626
2025-04-16T18:03:13
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-187.387017
[ [ -0.22803688898380878, -0.22803688898380878, 0 ], [ 0.22803688898380878, 0.22803688898380878, 0 ] ]
[ [ -0.0472858584437715, -0.0013684785724633888, 0 ], [ -0.0013684785724633888, -0.0472858584437715, 0 ], [ 0, 0, -0.051802118953365915 ] ]
false
0
indirect
2.7792
null
null
0.322493
0.322493
null
CO_1077282680043421678892607
10772826800434216788926074918239648571351534320117880379554860295044670902396768437805710922760710631547683592692608351350610873033757088468715295862728905
97697487954111382899806811451762652272632963064629933104463679155182421242593112080344079575772584158608581202474022882527982307170473114313642096401855
[ [ 2.758463278858745, 2.758463278858745, 0 ], [ 2.758463278858745, 0, 2.758463278858745 ], [ 0, 2.758463278858745, 2.758463278858745 ] ]
[ [ 0.0551692655771749, 0.0551692655771749, 0 ], [ 2.758463278858745, 2.758463278858745, 2.758463278858745 ] ]
[ true, true, true ]
ReSb
ReSb
AB
[ "Re", "Sb" ]
[ 0.5, 0.5 ]
[ 75, 51 ]
2
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__orthorhombic__ReSb__44__751606" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7509/MD_2912043715710634557577509.json
null
{"crystal_system": "orthorhombic", "jid": "JQE-732088", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Re_Sb_kspace/rocksalt.in_vnscf_break_inv_2'", "spacegroup_number": 44, "spacegroup_symbol": "Imm2", "hash": "2912043715710634557577509785071998804751445844181806560407582202977648758401404293115159549786663139258694339938318614793895154618199098713673831961709707", "id": "MD_2912043715710634557577509"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002421483473025603885201
10024214834730256038852012025463641645860764801804462606525921081490906908577168370467542398456673543281890268064876862493937283880188363688552440986052070
2025-04-16T22:03:29
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-172.776664
[ [ -10.494030260257114, -6.349595855521493, 0 ], [ 12.187778006849777, -3.0965897478500595, 0 ], [ -1.693747746592666, 9.446185603371555, 0 ] ]
[ [ 0.10350727197804209, -0.015460114758036958, 0 ], [ -0.015460114758036958, 0.07732355119897814, 0 ], [ 0, 0, -0.006696308822522991 ] ]
false
0
indirect
8.7612
null
null
12.575007
11.479107
null
CO_8977558515374826190152567
8977558515374826190152567073644290783459209741487262084081097158802272517111487831250475866454274618557919496249988336710499485164306925954828422646552955
6928283876983463838532797122815905884346680687434671144290807121187436399230243732825708455642809077473960507381501058574116704891976770851306156551502989
[ [ 6.3501269879999995, 0, 0 ], [ 0, 6.3501269879999995, 0 ], [ 0, 0, 4.762595241 ] ]
[ [ 0, 0, 0 ], [ 1.7274072641900742, 0, 0 ], [ 0.28657018471564555, 1.7034709817336713, 0 ] ]
[ true, true, true ]
InLiPd
InLiPd
ABC
[ "In", "Li", "Pd" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 3, 49, 46 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__monoclinic__LiInPd__6__523188" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/2608/MD_1230580568178599013582608.json
null
{"crystal_system": "monoclinic", "jid": "JQE-521528", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/In_Li_Pd_kspace/POSCAR_trimer_tern_angle_vnscf_trimer_tern_angle_2'", "spacegroup_number": 6, "spacegroup_symbol": "Pm", "hash": "1230580568178599013582608504744883234578548082440548007070817288765425233027109813602607272601773803767498977316703298210079537717119355764820228547035090", "id": "MD_1230580568178599013582608"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002422536874515099451658
10024225368745150994516589857282216135342598548336987236479776827092823068078321537530726528091589326584811847548538889189680015487530946395411072419109506
2025-04-16T15:09:29
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-189.33774
[ [ -2.32640990868242e-48, -7.806709461182842e-30, 0 ], [ -2.7043234853394673e-29, 7.806709461182842e-30, 0 ], [ 1.16320495434121e-48, 3.9033547305914215e-30, 0 ] ]
[ [ 0.059656451164349956, 9.972460232155687e-18, -2.5123979394182756e-33 ], [ 9.978386133023211e-18, 0.059656451164349956, -5.802134506538413e-33 ], [ -2.5123979394182756e-33, -5.802134506538413e-33, -0.001284009987559902 ] ]
false
0
indirect
2.1153
null
null
0
0
null
CO_5694232540635180003336758
5694232540635180003336758486983992932873969679718113668028328912373363834943543790778752687401822680125507851301874488824478415346584051214153391140986148
1078267641992556176905742820089839192398489857782374705269887305300906507462362676931556140186846134814395980527341982844033440770228362906400843515028000
[ [ 4.511107914907698, -1.344316219856714e-18, 0 ], [ -2.2555539574538495, 3.9067340535231163, 0 ], [ 0, 0, 5.291772489999996 ] ]
[ [ 9.138246573747039e-64, 1.5827907357822104e-63, 0 ], [ -2.504167936849654e-16, 2.604489369015411, 0 ], [ 2.255553957453849, 1.302244684507705, 0 ] ]
[ true, true, true ]
AgAsSe
AgAsSe
ABC
[ "Ag", "As", "Se" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 47, 33, 34 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__AgAsSe__187__369129" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/8926/MD_9757489511112673266438926.json
null
{"crystal_system": "hexagonal", "jid": "JQE-19602", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ag_As_Se_kspace/hex_trim_3.in_vnscf_2D-mid_4'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "9757489511112673266438926946657215234148608835250298165687349324990789570941026043575605451201416370542275204505301352254731173696863024254583660556770977", "id": "MD_9757489511112673266438926"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002405722326615958144763
10024057223266159581447637217158764013300220213932040901275262112586431994819676179789471247451821618023546061825259137873968663962297672827639583927557354
2025-04-16T15:44:32
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-365.747351
[ [ 0, 0, -0.009026494307122478 ], [ 0, 0, -0.009152390255648617 ], [ 0, 0, 0.002575069481768089 ], [ 0, 0, 0.015603815081003 ] ]
[ [ 0.0005775282786349423, 0, 0 ], [ 0, 0.0005775282786349423, 0 ], [ 0, 0, 0.0017355111931420257 ] ]
false
0
indirect
1.204
null
null
0.015604
0.009089
null
CO_8851907717337575826131693
8851907717337575826131693142032840616939503157767406686304054734907025927203540673236569758894035929265063189226183244309597185993702560370534405021393616
8478641649926123354438874415133284437321042584528099051952564106341147881991794349886648889232315264033642067570654518324809295692498346201104776854877485
[ [ 3.2002361216682105, 0, 0 ], [ 0, 3.2002361216682105, 0 ], [ 0, 0, 6.593007828696058 ] ]
[ [ 1.600118060834105, 1.600118060834105, 4.234536066591302 ], [ 0, 0, -0.9121635811365951 ], [ 0, 0, 2.9912310097628296 ], [ 1.600118060834105, 1.600118060834105, 0.34533441176677154 ] ]
[ true, true, true ]
As2ReZn
As2ReZn
A2BC
[ "As", "Re", "Zn" ]
[ 0.5, 0.25, 0.25 ]
[ 30, 75, 33, 33 ]
4
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__ZnReAs2__99__470340" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/3317/MD_8050369713107992746733317.json
null
{"crystal_system": "tetragonal", "jid": "JQE-83194", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/As_Re_Zn_kspace/POSCAR_p4mmm_vnscf_3D_tern_2'", "spacegroup_number": 99, "spacegroup_symbol": "P4mm", "hash": "8050369713107992746733317282088468349237702564081245229162783364962641764135430721127451737160591436596858812755090858363828832667215806267844916081639784", "id": "MD_8050369713107992746733317"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002453625829042470829293
10024536258290424708292930624185113281794448832073312326434211908597225097201094368766871391867113309464579411142766026362907973977172661956362154934642361
2025-04-17T17:45:49
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-420.125003
[ [ 0, 0, -0.0018236527931897405 ], [ 0, 0, -0.000567514568465997 ], [ 0, 0, 0.010802647291556056 ], [ 0, 0, -0.008411479929900318 ] ]
[ [ 0.00016511333508688612, 0, 0 ], [ 0, 0.00016511333508688612, 0 ], [ 0, 0, 0.00018127223018402745 ] ]
false
0
indirect
-0.2152
null
null
0.010803
0.005401
null
CO_2241819081711537416673682
2241819081711537416673682119348750311473850448426555933992395328421035009125266920193289017503735871452710022591566221841565268789134062342582970376192405
4457651778674541938177012911454365590891909532799199971218327871388581370494512424326998939656267842179264856232587406164047668970314592151760558944723386
[ [ 2.8973734113800846, 0, 0 ], [ 0, 2.8973734113800846, 0 ], [ 0, 0, 5.890869517241041 ] ]
[ [ 1.4486867056900423, 1.4486867056900423, 3.629084225216635 ], [ 0, 0, -0.8555324202328631 ], [ 0, 0, 2.4553995083639406 ], [ 1.4486867056900423, 1.4486867056900423, 0.7208268944138951 ] ]
[ true, true, true ]
BeGaOs2
BeGaOs2
A2BC
[ "Be", "Ga", "Os" ]
[ 0.25, 0.25, 0.5 ]
[ 4, 31, 76, 76 ]
4
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__BeGaOs2__99__613377" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/3431/MD_9033861095439627285563431.json
null
{"crystal_system": "tetragonal", "jid": "JQE-213426", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Be_Ga_Os_kspace/POSCAR_p4mmm_vnscf_3D_tern_2'", "spacegroup_number": 99, "spacegroup_symbol": "P4mm", "hash": "9033861095439627285563431100552319835751232620900406465131517900016733034084158765399576240522495935252637476219767777275919644517406923875020002672284506", "id": "MD_9033861095439627285563431"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002478381777555103301503
10024783817775551033015036331435509845021636167410821599705017360090776982841437114007214839859045995908573573827590934397629324758777019568838062839766193
2025-04-16T20:32:45
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-189.805454
[ [ 0, 0, -0.031139865165784587 ], [ 0, 0, -0.7474948570365556 ], [ 0, 0, 0.7786347222023402 ] ]
[ [ -0.0048195285052261266, 0, 0 ], [ 0, -0.0048195285052261266, 0 ], [ 0, 0, -0.01090926521984389 ] ]
false
0
indirect
13.8687
null
null
0.778635
0.51909
null
CO_2265877845566006948516170
2265877845566006948516170478256458743604487612464108548761415290899223274925221861001407148197462703311804291847641688699883385214382573595379048222878319
7696444526817770176284689504689486772027971564534708641015724855589043715416284387201359720473836679547393132779390701472513593972690846585921581784091832
[ [ 5.29177249, 0, 0 ], [ 0, 5.29177249, 0 ], [ 0, 0, 11.218557678800005 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 2.2979852663254463 ], [ 0, 0, -2.230630987799434 ] ]
[ true, true, true ]
BeGeMo
BeGeMo
ABC
[ "Be", "Ge", "Mo" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 4, 32, 42 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__BeGeMo__99__466406" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/6895/MD_2961562782148606820746895.json
null
{"crystal_system": "tetragonal", "jid": "JQE-215850", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Be_Ge_Mo_kspace/bac_line.in_vnscf_coords-small2_4'", "spacegroup_number": 99, "spacegroup_symbol": "P4mm", "hash": "2961562782148606820746895731042210599261073630202003961529610476251725432506967853528704608646930236635858798375597402573348521698167865594403765972226590", "id": "MD_2961562782148606820746895"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002478207998033478808902
10024782079980334788089028371623356323534947651032342632805462953505893195599790525244104932645893868888978431064565632115830388593308717579844233112696970
2025-04-17T18:48:22
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-128.80716
[ [ 0.023513329813125542, 0.0272837354487668, -0.3052501440559941 ], [ 0.006570723525631432, -0.025648108789820167, 0.4710579461234794 ], [ -0.03008405333875697, -0.0016356266589466317, -0.16580780206748527 ] ]
[ [ -0.0034921890584051502, -0.000546043018812325, -0.0011451354867464552 ], [ -0.0005460430188122057, -0.004123268658759685, -0.003983752700573433 ], [ -0.0011451354867464153, -0.003983752700573433, -0.0022969363124344436 ] ]
false
0
indirect
-0.1989
null
null
0.471801
0.315897
null
CO_1246431469583392923969243
12464314695833929239692431958199350722215691064492526830859507744205753749817108056994259717182610998638112206196985243988096219584207795917395335895339921
8028857638593390005227707835796882270993821971829205617746386928860181483531909606014039153871858204177493379771700630312493723322687265663907744518640641
[ [ 3.6820939716953562, -0.3631117790608365, 0.03801673113000817 ], [ -0.2837654173244363, -2.8213016402030733, 0.14977868634398445 ], [ 0.5810190503930983, 3.8826736248008307, -4.531119852393061 ] ]
[ [ 0.1979618065136854, -0.2590124160418005, -0.3235993343080258 ], [ 0.4809249944771594, 1.0314626375430311, -2.3065967697518563 ], [ 2.481032208773569, 2.0871081234594686, -4.124828561826213 ] ]
[ true, true, true ]
Au2Be
Au2Be
A2B
[ "Au", "Be" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 4, 79, 79 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__triclinic__BeAu2__1__450515" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7365/MD_7965838039854183827597365.json
null
{"crystal_system": "triclinic", "jid": "JQE-181764", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Be_Au_kspace/rand_str_vnscf_BeAuAu_3'", "spacegroup_number": 1, "spacegroup_symbol": "P1", "hash": "7965838039854183827597365638322606121966610612399135905852505361035310305173062752252161617936941370172261618018576126683768021880582061486414815581600559", "id": "MD_7965838039854183827597365"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002467306592256915331830
10024673065922569153318301718607198772184661837461826657256689250914957233124311620027539543405773599564459754927971885220830382511668144389218624509409021
2025-04-16T20:42:25
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-77.55687
[ [ 0, 0, 3.085438019808198 ], [ 0, 0, 2.122797267595422 ], [ 0, 0, -5.208235287403621 ] ]
[ [ -0.005564311453074595, 0, 0 ], [ 0, -0.005564311453074595, 0 ], [ 0, 0, 0.05591120170787667 ] ]
false
0
indirect
4.6266
null
null
5.208235
3.472157
null
CO_1312609177809619858585374
13126091778096198585853748895527327706524882518801014297576304053938993580307975556146546352719107390678524045590669288303968717889738962366670186352081445
10744720597049184005752060331088708756042280824976554377665856719544507051663066801664090514460290357758338285019740878297951618094062316168198820647973837
[ [ 5.29177249, 0, 0 ], [ 0, 5.29177249, 0 ], [ 0, 0, 9.3135195824 ] ]
[ [ 0, 0, 2.569530606104592 ], [ 0, 0, -2.137788460192245 ], [ 0, 0, 0 ] ]
[ true, true, true ]
CaIP
CaIP
ABC
[ "Ca", "I", "P" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 20, 15, 53 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__CaPI__99__89331" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/0567/MD_4334620381255644949680567.json
null
{"crystal_system": "tetragonal", "jid": "JQE-312554", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ca_I_P_kspace/abc_line.in_vnscf_coords-small2_1'", "spacegroup_number": 99, "spacegroup_symbol": "P4mm", "hash": "4334620381255644949680567986710689869993023850784177800853326936439918942545680931386469236808544380087987719622559079692258141746409870687751641486059145", "id": "MD_4334620381255644949680567"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002477579339002486130511
10024775793390024861305112090188245191563344904482985270456892908495362858842902461120936867543605956951804230929523221736792196206883968233920389334740493
2025-04-16T21:43:16
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-557.69006
[ [ -9.561227375027879e-30, 9.561227375027879e-30, 9.561227375027879e-30 ], [ 3.824490950011152e-29, -2.2518016495938223e-45, -5.736736425016732e-29 ], [ -7.648981900022306e-29, -7.648981900022306e-29, 1.5297963800044611e-28 ], [ -3.824490950011152e-29, 3.824490950011152e-29, 3.824490950011152e-29 ] ]
[ [ -0.12856503256820478, 9.954682529553118e-18, -8.959214276597806e-17 ], [ 2.9864047588659354e-17, -0.12856503256820484, 9.954682529553118e-18 ], [ -8.959214276597806e-17, -9.954682529553118e-18, -0.12856503256820478 ] ]
false
0
indirect
2.98
null
null
0
0
null
CO_1316750955740914979452162
13167509557409149794521626306126604087214632217885563112345964651568063809698565127409631520927150533934301746050486441292352194442916616741469459358537782
17809663499622448993260503970730400040650358601205580392425829059688595199735043198233655649073849085528982706702823616945745982193877649633188153151720
[ [ 0, 3.2661840404223295, 3.2661840404223295 ], [ 3.2661840404223295, 0, 3.2661840404223295 ], [ 3.2661840404223295, 3.2661840404223295, 0 ] ]
[ [ 0, 0, 0 ], [ 3.2661840404223295, 3.2661840404223295, 3.2661840404223295 ], [ 1.6330920202111645, 1.6330920202111645, 1.6330920202111645 ], [ 4.899276060633494, 4.899276060633494, 4.899276060633494 ] ]
[ true, true, true ]
CrCu2In
CrCu2In
A2BC
[ "Cr", "Cu", "In" ]
[ 0.25, 0.5, 0.25 ]
[ 24, 49, 29, 29 ]
4
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__CrInCu2__225__228043" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7185/MD_1514906549759812553127185.json
null
{"crystal_system": "cubic", "jid": "JQE-378195", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Cr_Cu_In_kspace/POSCAR_JVASP-36160_vnscf_2'", "spacegroup_number": 225, "spacegroup_symbol": "Fm-3m", "hash": "1514906549759812553127185408350184454298850633461552164291637262019208111989567050673155505909580261931574182097948347047862310192672737601885262287557334", "id": "MD_1514906549759812553127185"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002451364780178945542666
10024513647801789455426668547223544037565616207407189151939183386095822531628847837703341269637944029105438949481904337384365218848234566353499272877481078
2025-04-16T21:23:51
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-178.719591
[ [ 8.451010891685835e-31, 4.879193413239277e-31, 0 ], [ 0, 6.635703042005418e-29, 0 ], [ 0, -3.854562796459028e-29, 0 ] ]
[ [ -0.015153203919265829, -1.2443353161941397e-18, 1.9006049287101315e-32 ], [ 0, -0.015153203919265829, -1.097314767213924e-32 ], [ 1.9006049287101315e-32, -1.097314767213924e-32, -0.017061855554950666 ] ]
false
0
indirect
0.0087
null
null
0
0
null
CO_9249742084509305190827878
9249742084509305190827878562512959542233892171842846542788267938220773053256406416723152352381123179905980089274010768246274402922387057587431669322397477
4984044173968103667136340218979516326698969585478930042971026867781292535561695320920536575051802798978342972383403164472203125454173414766257699169007602
[ [ 4.546712609603768, 0, 0 ], [ -2.273356304801884, 3.937568623623902, 0 ], [ 0, 0, 2.8201487794924023 ] ]
[ [ 0, 0, 0 ], [ 0, 2.6250457490826014, 1.4100743897462011 ], [ 2.273356304801884, 1.312522874541301, 1.4100743897462011 ] ]
[ true, true, true ]
Ti3
Ti
A
[ "Ti" ]
[ 1 ]
[ 22, 22, 22 ]
3
1
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__Ti__191__773676" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/4033/MD_7612039068715696495994033.json
null
{"crystal_system": "hexagonal", "jid": "JQE-872418", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/TEST_ELS/POSCAR_JVASP-1029'", "spacegroup_number": 191, "spacegroup_symbol": "P6/mmm", "hash": "7612039068715696495994033953593657978753933794797235940286883129040558756801030120351604713349851452229546999340734356956400547183044117207032534557872156", "id": "MD_7612039068715696495994033"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002431653651977224432800
10024316536519772244328003699453549281432197906532319867249185806046305935748474468800945054850348571613685389453935043832606915935832633584962225686513427
2025-04-16T17:18:55
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-74.338433
[ [ 1.3521617426697334e-29, 2.732348311413994e-29, 0 ], [ -2.7043234853394673e-29, -2.732348311413994e-29, 0 ], [ -3.14419299379983e-51, 3.903354730591419e-30, 0 ] ]
[ [ -0.04317362071000793, 3.4776802295088953e-23, -1.5291580147852142e-32 ], [ 4.6369069726785296e-23, -0.043173620710007875, -1.965395231531379e-48 ], [ 7.545543368058702e-51, 8.828597914697162e-33, -0.015504855912706618 ] ]
false
0
indirect
1.3704
null
null
0
0
null
CO_1069886075965262713375699
10698860759652627133756995500488267089551184712161161875788185948437030347982798091657109689914257183243943440577937516448933056570938552590664385617763383
12496693874557089647195548048396052781536777646158162597002849932534521897009339828799661748593637796881990276939777789786814539214098577321726469228316626
[ [ 4.9162848300972, 3.9601187658324665e-21, 2.3947983070952445e-48 ], [ -2.4581424150486, 4.25762755510424, -1.796098730321434e-48 ], [ 0, 0, 3.790103227242739 ] ]
[ [ -5.458172613989286e-16, 2.8384183700694927, 1.8950516136213693 ], [ -1.2448777509770434e-64, 2.1561915139043187e-64, -9.095987824981517e-113 ], [ 2.458142415048599, 1.4192091850347464, 1.8950516136213693 ] ]
[ true, true, true ]
BeScTe
BeScTe
ABC
[ "Be", "Sc", "Te" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 21, 4, 52 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__ScBeTe__187__522032" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7346/MD_2276678949987716833237346.json
null
{"crystal_system": "hexagonal", "jid": "JQE-256937", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Be_Sc_Te_kspace/POSCAR_mgb2_1_vnscf_vol-mid_4'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "2276678949987716833237346662669654286794248330264932354940112986840906450840943162674737251917082768495005615642241574384747779256862919801214461664831616", "id": "MD_2276678949987716833237346"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002503336112026379366348
10025033361120263793663483116806109384021439630728946323707050782990349277892697578691613643819989468870275298221062642463280709673640594939180732421221517
2025-04-16T15:18:37
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-254.748752
[ [ -7.648981900022306e-29, 7.648981900022306e-29, 7.648981900022306e-29 ], [ 9.561227375027879e-30, -9.561227375027879e-30, 0 ], [ -3.824490950011152e-29, 3.824490950011152e-29, 1.1473472850033465e-28 ] ]
[ [ -0.060922283271899566, 2.4886706323882803e-17, 9.954682529553118e-18 ], [ 2.4886706323882803e-17, -0.060922283271899566, -4.977341264776559e-18 ], [ 1.4932023794329677e-17, -4.977341264776559e-18, -0.060922283271899566 ] ]
false
0
indirect
1.9767
null
null
0
0
null
CO_1169665913215883138214684
11696659132158831382146846282575467031897290059262702089346853934989354239364042021847097742452018823749540137919777951320080525726807388232417888191236195
8450494965289247848854482712814034408315833682924085613957070211426333137949520700395207558426725723250494525565059515950078056433047900188751901632479685
[ [ 0, 3.574649758995401, 3.574649758995401 ], [ 3.574649758995401, 2.4614185838862384e-21, 3.574649758995401 ], [ 3.574649758995401, 3.574649758995401, 0 ] ]
[ [ 5.3619746384931, 5.3619746384931, 5.3619746384931 ], [ 1.7873248794977004, 1.7873248794977004, 1.7873248794977004 ], [ 0, 0, 0 ] ]
[ true, true, true ]
CaFeSb
CaFeSb
ABC
[ "Ca", "Fe", "Sb" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 20, 26, 51 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__CaFeSb__216__149696" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/3857/MD_1189388411765131508843857.json
null
{"crystal_system": "cubic", "jid": "JQE-309125", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ca_Fe_Sb_kspace/POSCAR_hh3_vnscf_vol-mid_5'", "spacegroup_number": 216, "spacegroup_symbol": "F-43m", "hash": "11893884117651315088438576345785588870396697226832782885117968381520139312903329595789969285521685609265646537793420559377480822069287514220550887141657870", "id": "MD_1189388411765131508843857"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002563501129258169538864
10025635011292581695388642274734161231767863436296826474309520732552955564380764851646787799268757472886871148279766895411812144295110137797501991314632117
2025-04-16T21:12:41
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-393.6248
[ [ 0, 0, -1.292356606296998 ], [ 0, 0, -0.8564201166914628 ], [ 0, 0, 2.148776722988461 ] ]
[ [ -0.0010524087357556841, 0, 0 ], [ 0, -0.0010524087357556841, 0 ], [ 0, 0, -0.021983095388628242 ] ]
false
0.146
indirect
8.3373
null
null
2.148777
1.432518
null
CO_8115348476953727678696698
8115348476953727678696698979351534919897371762242801762661287094099996511948366207101903949048529230875593099572433256172485049839055410912834128210493915
274304606066099898479117822958679774321135229827495612868618517738988819901606503586377108275460783826486383469498515556274931832884064992782518206771799
[ [ 5.29177249, 0, 0 ], [ 0, 5.29177249, 0 ], [ 0, 0, 11.218557678800005 ] ]
[ [ 0, 0, 2.379912811968395 ], [ 0, 0, 0 ], [ 0, 0, -2.2448085965505604 ] ]
[ true, true, true ]
CuGeRh
CuGeRh
ABC
[ "Cu", "Ge", "Rh" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 29, 32, 45 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__CuGeRh__99__581569" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/1902/MD_1582589226981612114791902.json
null
{"crystal_system": "tetragonal", "jid": "JQE-411080", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Cu_Ge_Rh_kspace/abc_line.in_vnscf_coords-small2_4'", "spacegroup_number": 99, "spacegroup_symbol": "P4mm", "hash": "1582589226981612114791902463708446938306277977876814597800912153439485477938276049914369280855445451518753416831184378455462477657478969617271976184686080", "id": "MD_1582589226981612114791902"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002566216410662081040412
10025662164106620810404120886353879750001050773308260404616272497205472191634549903955193073176929590437715581393426764881899708036769461999556581972827256
2025-04-16T16:29:57
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-93.229756
[ [ 0, 0, -1.3018872531837287 ], [ 0, 0, -2.662927705807459 ], [ 0, 0, 3.9648149589911883 ] ]
[ [ -0.0030820066351985643, 0, 0 ], [ 0, -0.0030820066351985643, 0 ], [ 0, 0, -0.038954213340750006 ] ]
false
0
indirect
5.9994
null
null
3.964815
2.64321
null
CO_8153579331773470819485568
8153579331773470819485568597208334927722015474945083238814272517720903454422928789521471067217333683558192445465538984428150584274117610545602969895464395
6759037605390910080550572378455674026701663246033760597190061999460544642400297282992745535039672226910509000284356936149770673868799797240865062146748213
[ [ 5.29177249, 0, 0 ], [ 0, 5.29177249, 0 ], [ 0, 0, 11.218557678800005 ] ]
[ [ 0, 0, 2.162923540236494 ], [ 0, 0, 0 ], [ 0, 0, -1.569306753897333 ] ]
[ true, true, true ]
MoOP
MoOP
ABC
[ "Mo", "O", "P" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 42, 15, 8 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__MoPO__99__522217" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/4789/MD_6147084071126828665894789.json
null
{"crystal_system": "tetragonal", "jid": "JQE-621849", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Mo_O_P_kspace/cab_line.in_vnscf_coords-small2_4'", "spacegroup_number": 99, "spacegroup_symbol": "P4mm", "hash": "6147084071126828665894789988144540088785412117346869834775444680287066680910306790434683558390087738904673063974851591940827872182181956568056717876277086", "id": "MD_6147084071126828665894789"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002554636370341611941129
10025546363703416119411298497274775386928877556848370040297206112837426085514577645494153117174584798479237211986884473450811570194848429046310151592405329
2025-04-17T18:06:06
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-61.469125
[ [ 0, 4.780613687513941e-30, 0 ], [ 0, -4.780613687513941e-30, 0 ] ]
[ [ 0.129930343996954, 2.9864047588659354e-17, -2.9864047588659354e-17 ], [ 2.9864047588659354e-17, 0.12993034399695397, 2.9864047588659354e-17 ], [ -2.9864047588659354e-17, 2.9864047588659354e-17, 0.129930343996954 ] ]
false
0
indirect
4.4264
null
null
0
0
null
CO_1151704552699770307247359
11517045526997703072473598762334885945047677220922741042855648956301688470258607113796006024575394565706568656765129403030653501671299492044891348006973078
10501780340283224824474715505758071997454705062264058046539942944685398856797024244203118962248465175180502408300429520030285578255595045814346566826264908
[ [ 2.5595634111151404, 2.5595634111151404, 0 ], [ 2.5595634111151404, 0, 2.5595634111151404 ], [ 0, 2.5595634111151404, 2.5595634111151404 ] ]
[ [ 0, 0, 0 ], [ 1.2797817055575702, 1.2797817055575702, 1.2797817055575702 ] ]
[ true, true, true ]
BeNa
BeNa
AB
[ "Be", "Na" ]
[ 0.5, 0.5 ]
[ 11, 4 ]
2
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__NaBe__216__53109" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/3456/MD_4442301854616446629673456.json
null
{"crystal_system": "cubic", "jid": "JQE-633940", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Na_Be_kspace/znse.in_vnscf_vol-dense_1'", "spacegroup_number": 216, "spacegroup_symbol": "F-43m", "hash": "4442301854616446629673456190354973988985715856450488529814496626627779171505009327603908973467651426404344843583284433402709518675898828812138530431426320", "id": "MD_4442301854616446629673456"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002542998248492198200743
10025429982484921982007437291767505799554560562238563319927570881235973210608596036520250130970296744795898553963236254451896371296966508336750266356984043
2025-04-16T16:29:11
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-136.612736
[ [ 0, 0, -13.648908303494403 ], [ 0, 0, 13.648908303494403 ] ]
[ [ -0.004256128161532925, 0, 0 ], [ 0, -0.004256128161532925, 0 ], [ 0, 0, 0.11886774023025076 ] ]
false
1.522
indirect
5.927
null
null
13.648908
13.648908
null
CO_1434645782243980426596022
1434645782243980426596022877348554629470842316445340975827400997133274769135006662420400341546273063969107214960019570071323676346755451961816692411097789
5418902093905603175699088273324661006770956927671050438109748665226102386122894837261013444517578196690896813350385176786420797521337820100411577429067526
[ [ 5.29177249, 0, 0 ], [ 0, 5.29177249, 0 ], [ 0, 0, 8.466835984 ] ]
[ [ 0, 0, 2.064813111248281 ], [ 0, 0, 0 ] ]
[ true, true, true ]
AuSn
AuSn
AB
[ "Au", "Sn" ]
[ 0.5, 0.5 ]
[ 50, 79 ]
2
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__SnAu__99__597212" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/2775/MD_1335200327630690518762775.json
null
{"crystal_system": "tetragonal", "jid": "JQE-101239", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Au_Sn_kspace/dimer.in_vnscf_coords_min_2'", "spacegroup_number": 99, "spacegroup_symbol": "P4mm", "hash": "13352003276306905187627750086012682799806435702062267860471233997778700086172824109801185160786150420555011834689831478353950495725948290418195481491038992", "id": "MD_1335200327630690518762775"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002518078165673503443746
10025180781656735034437469816987914796402863007518353539242931614509220390679871844425478352349908800009321113008358617838351015811170878775057181651693028
2025-04-16T18:55:36
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-212.999472
[ [ 0, 0, 0.8786455098111042 ], [ 0, 0, -0.8791796072218601 ], [ 0, 0, -0.9910406757150496 ], [ 0, 0, 0.9915747731258054 ] ]
[ [ 0.25449172169730017, 0, 0 ], [ 0, 0.25449172169730017, 0 ], [ 0, 0, 0.11549118246309667 ] ]
false
0
indirect
0.3156
null
null
0.991575
0.93511
null
CO_3854675580766477703600788
3854675580766477703600788525237734367334290292453516334050522659542263758020624076435458399689689959099055332277630933856524493756107199883162527388650264
969482324224868540953701343340442962932207930997545330170227587523088735478874312114284325841154142157210540189059714793159176383375124668106113946198072
[ [ 2.460586079993895, 0, 0 ], [ 0, 2.460586079993895, 0 ], [ 0, 0, 8.466835984 ] ]
[ [ 0, 0, 2.7359243594294633 ], [ 1.2302930399969474, 1.2302930399969474, -2.735864533613084 ], [ 0, 0, -1.0058433564907368 ], [ 1.2302930399969474, 1.2302930399969474, 1.0057835306743574 ] ]
[ true, true, true ]
Li2Pd2
LiPd
AB
[ "Li", "Pd" ]
[ 0.5, 0.5 ]
[ 3, 3, 46, 46 ]
4
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__LiPd__129__170795" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/5489/MD_4582655435459301620945489.json
null
{"crystal_system": "tetragonal", "jid": "JQE-574829", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Li_Pd_kspace/rocksalt.in.2lay_vnscf_2D_1'", "spacegroup_number": 129, "spacegroup_symbol": "P4/nmm", "hash": "458265543545930162094548993078797093335961690878221500379673814071382758735695471694487202557429591084916343409188963465426580315157659973561971367262226", "id": "MD_4582655435459301620945489"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002568121744877012074891
10025681217448770120748916815806571146565775081481715384812107435931759610169859196164627538522464275041802803531792615936962761740113501421916806610969215
2025-04-16T16:51:12
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-204.003749
[ [ 0, 0, 0 ], [ 0, 0, 0.5636338784460658 ], [ 0, 0, -0.5636338784460658 ] ]
[ [ 0.17015287210811778, 0, 0 ], [ 0, 0.15431183770179388, -8.65081821183225e-13 ], [ 0, -8.650519571356362e-13, 0.14464363181380407 ] ]
false
0
indirect
1.6062
null
null
0.563634
0.375756
null
CO_1126427003915683436903644
11264270039156834369036440125962252106685713468472239300166520726110786150637071423615693608452087990628401160359993999858368900353603101503245767339580036
935939594064805615626694719623082186933737957862639238513216969696188210487802764370207844005621701149212780267681628449354535723271143226203981686640444
[ [ 2.9128264467269935, 0, 0 ], [ 0, 3.7996103329771835, 0 ], [ -1.4564132233634968, -1.899805166462133, 4.719722040922497 ] ]
[ [ 0, 0, 0 ], [ 1.4564132232178555, 1.8998051663070785, 1.5103616631466161 ], [ 1.4564133438676666e-10, 2.079724040518696e-10, 3.2093603777758815 ] ]
[ true, true, true ]
In2Ta
In2Ta
A2B
[ "In", "Ta" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 73, 49, 49 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__orthorhombic__TaIn2__71__767175" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/8849/MD_3229951692943795797438849.json
null
{"crystal_system": "orthorhombic", "jid": "JQE-796606", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ta_In_kspace/POSCAR_ab2_71_vnscf_vol_1'", "spacegroup_number": 71, "spacegroup_symbol": "Immm", "hash": "3229951692943795797438849863604300445561786759333561375623629266487204062269840400667860730526489008479829980212394807031068637482893019916860372076024557", "id": "MD_3229951692943795797438849"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002511439643548064627311
10025114396435480646273113348541877076505866796137176259875283740039997934145521655311997387224924846876900514945374553504939543537442876725205662601681595
2025-04-16T18:14:17
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-187.116854
[ [ 0, 0, 0 ], [ -1.9122454750055758e-29, 1.9122454750055758e-29, 1.9122454750055758e-29 ], [ 2.3903068437569705e-30, -2.3903068437569705e-30, 7.170920531270915e-30 ] ]
[ [ 0.10014042978490312, -9.954682529553118e-18, -9.954682529553118e-18 ], [ -2.9864047588659354e-17, 0.10014042978490312, 1.9909365059106226e-17 ], [ -9.954682529553118e-18, 2.9864047588659354e-17, 0.10014042978490312 ] ]
false
0
indirect
1.7493
null
null
0
0
null
CO_8556427957918888900164212
8556427957918888900164212913314374488549253733512175959711897682902388243549503011673881493068993033561012761143320510697114832982002215171139273185614688
12228799931637462967284621830741369091586273499857383041542593629766853666068490104585668886940480377833916395498896849505282234053076457905263618502779831
[ [ 0, 2.872507406159579, 2.872507406159579 ], [ 2.872507406159579, 9.322583232796124e-23, 2.872507406159579 ], [ 2.872507406159579, 2.872507406159579, 0 ] ]
[ [ 1.4362537030797895, 1.4362537030797895, 1.4362537030797895 ], [ 4.308761109239369, 4.308761109239369, 4.308761109239369 ], [ -2.4548479807846538e-64, -2.7276088675385004e-64, -2.4548479807846538e-64 ] ]
[ true, true, true ]
CrLiSb
CrLiSb
ABC
[ "Cr", "Li", "Sb" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 3, 24, 51 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__LiCrSb__216__675168" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/8075/MD_1025809544763817941728075.json
null
{"crystal_system": "cubic", "jid": "JQE-384011", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Cr_Li_Sb_kspace/POSCAR_hh3_vnscf_vol-mid_2'", "spacegroup_number": 216, "spacegroup_symbol": "F-43m", "hash": "10258095447638179417280752102112591764785732404258334067684022048747707326996613123836298317550669919262879203113687164155738821654431146700927220150217419", "id": "MD_1025809544763817941728075"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002570317700206488257808
10025703177002064882578080323374924878698275662203776760679688470469410054272477766749399310879735511435945077262552242494074356117733792596939498867688793
2025-04-16T15:43:08
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-135.278822
[ [ -1.9122454750055758e-29, -1.9122454750055758e-29, 1.9122454750055758e-29 ], [ 9.561227375027879e-30, -1.9122454750055758e-29, 0 ], [ -4.780613687513941e-30, 1.4341841062541825e-29, -4.780613687513941e-30 ], [ -1.9122454750055758e-29, 1.9122454750055758e-29, 3.824490950011152e-29 ] ]
[ [ 0.11386899472983056, -2.9864047588659354e-17, -1.9909365059106226e-17 ], [ -1.9909365059106226e-17, 0.11386899472983064, -1.9909365059106226e-17 ], [ -1.9909365059106226e-17, -2.9864047588659354e-17, 0.11386899472983063 ] ]
false
0
indirect
2.9304
null
null
0
0
null
CO_1232021180505378624347175
1232021180505378624347175446818894183572126752034904811682254022841575853015486126293086630608491508072883309424871651891238105068179267242067837553295641
9673411637976021723823154169460827469508308125162809314030234267835594963407701348236640394002183496385320014726842240357847134259793723397013093654850210
[ [ 0, 3.0467453406986578, 3.0467453406986578 ], [ 3.0467453406986578, 0, 3.0467453406986578 ], [ 3.0467453406986578, 3.0467453406986578, 0 ] ]
[ [ 4.570118011047987, 4.570118011047987, 4.570118011047987 ], [ 0, 0, 0 ], [ 3.0467453406986578, 3.0467453406986578, 3.0467453406986578 ], [ 1.5233726703493289, 1.5233726703493289, 1.5233726703493289 ] ]
[ true, true, true ]
Cl3Rh
Cl3Rh
A3B
[ "Cl", "Rh" ]
[ 0.75, 0.25 ]
[ 45, 17, 17, 17 ]
4
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__RhCl3__225__793890" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/8835/MD_7889091856311091638298835.json
null
{"crystal_system": "cubic", "jid": "JQE-736285", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Rh_Cl_kspace/POSCAR_gain3_vnscf_vol_1'", "spacegroup_number": 225, "spacegroup_symbol": "Fm-3m", "hash": "7889091856311091638298835702664797754953629595340282682393490344954193492040986366317328380959490486052780650310088503472977409552370294170685281464863760", "id": "MD_7889091856311091638298835"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002548828625527898105851
10025488286255278981058513555691103924220209228432818716972506173279404691281487037559111186359622901209030372172158751393012055644782520105841556424841428
2025-04-16T15:42:56
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-146.563196
[ [ 0, 0, 0 ], [ -2.3903068437569705e-30, 4.780613687513941e-30, 0 ] ]
[ [ 0.00023517876160236695, 7.777095726213373e-20, 1.9442739315533424e-20 ], [ 7.777095726213373e-20, 0.00023517876160236695, 5.832821794660029e-20 ], [ 3.8885478631066866e-20, 5.832821794660029e-20, 0.00023517876160236695 ] ]
false
0
indirect
8.292
null
null
0
0
null
CO_2696654557560028962152255
2696654557560028962152255789039510612051271970587162560812946167456824550152416315765127790323877306160928560507985536077222371919873064893747662661732264
3926932174455073295196340796501141927305105348406543369152681765320106318393774781369286058290991951379989989722093402643008738736102802813704924305963729
[ [ 3.0791290435052323, 3.0791290435052323, 0 ], [ 3.0791290435052323, 0, 3.0791290435052323 ], [ 0, 3.0791290435052323, 3.0791290435052323 ] ]
[ [ 0, 0, 0 ], [ 1.5395645217526162, 1.5395645217526162, 1.5395645217526162 ] ]
[ true, true, true ]
NaOs
NaOs
AB
[ "Na", "Os" ]
[ 0.5, 0.5 ]
[ 11, 76 ]
2
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__NaOs__216__200607" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/2478/MD_8375351405038514397632478.json
null
{"crystal_system": "cubic", "jid": "JQE-641776", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Na_Os_kspace/znse.in_vnscf_vol-mid_3'", "spacegroup_number": 216, "spacegroup_symbol": "F-43m", "hash": "8375351405038514397632478576104581670295382457474613601031961724870909485867316405028760083829368365838087196930921301317858716966909281430293874963464137", "id": "MD_8375351405038514397632478"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002562690836624145287999
10025626908366241452879997617554977141738459107816042014687852269679210389024634561908110379179338945968170117497195264624790729952264990661682587645001831
2025-04-16T22:03:29
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-426.129903
[ [ -9.561227375027879e-30, 4.7806136875139406e-29, -9.561227375027879e-30 ], [ 0, 0, 0 ], [ 0, 0, 3.824490950011152e-29 ], [ -4.302552318762546e-29, 4.7806136875139424e-30, -3.3464295812597584e-29 ] ]
[ [ 0.14605887241886004, -9.954682529553118e-18, -3.981873011821247e-17 ], [ 9.954682529553118e-18, 0.14605887241886004, 1.9909365059106226e-17 ], [ -9.954682529553118e-18, -9.954682529553118e-18, 0.14605887241886004 ] ]
false
0
indirect
-0.776
null
null
0
0
null
CO_1319697759478468438514512
13196977594784684385145122645852333060948915463607901449001239905031411631692382697191691337660627010635538363896730371974113421772336621466037544489817869
2794202832159910647773010747448025106731762288058528495167649417713880545012388448559305327883676196831331689550124312649143608770458538318281975822586332
[ [ 0, 3.34504396446461, 3.34504396446461 ], [ 3.34504396446461, 0, 3.34504396446461 ], [ 3.34504396446461, 3.34504396446461, 0 ] ]
[ [ 0, 0, 0 ], [ 5.017565946696915, 5.017565946696915, 5.017565946696915 ], [ 1.672521982232305, 1.672521982232305, 1.672521982232305 ], [ 3.34504396446461, 3.34504396446461, 3.34504396446461 ] ]
[ true, true, true ]
Ag2LaSn
Ag2LaSn
A2BC
[ "Ag", "La", "Sn" ]
[ 0.5, 0.25, 0.25 ]
[ 57, 47, 47, 50 ]
4
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__LaAg2Sn__225__449320" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7940/MD_7984903463724202281947940.json
null
{"crystal_system": "cubic", "jid": "JQE-30514", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ag_La_Sn_kspace/POSCAR_JVASP-41615_vnscf_5'", "spacegroup_number": 225, "spacegroup_symbol": "Fm-3m", "hash": "7984903463724202281947940993029754152375111379758832782389442723363631541896789013630534380520392570732353297550355109293281335526972882213871545714922852", "id": "MD_7984903463724202281947940"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002528727022426811359803
10025287270224268113598038911193129913114707993715667375062535236882247480553167342004236950547714389354430869561578782652842146456182252391012163823846428
2025-04-16T21:37:22
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-132.853286
[ [ 5.408646970678933e-29, -1.5613418922365692e-29, 9.184457333307942e-77 ], [ -2.0834522607744497e-47, -6.245367568946276e-29, -3.5379233473367e-95 ], [ -2.0834522607744497e-47, -6.245367568946276e-29, -3.5379233473367e-95 ] ]
[ [ 0.19852127890788415, -5.966186855369945e-17, 3.4015751883557806e-49 ], [ -5.963979301249306e-17, 0.19852127890788415, -1.400060301349281e-32 ], [ 3.49498710584069e-49, 1.400060301349281e-32, 0.051639728913373005 ] ]
false
0.297
indirect
-3.9057
null
null
0
0
null
CO_4716684760529580039106830
4716684760529580039106830285930901849044917293377101841040824805923386803800287736666619582430563171163226237935881697244247019412318487732180694776796752
5759630526583653980018756555596273943448848773011318771648381163543599128330181686222321927814180808992146899388570584968979906884610796055462266894797183
[ [ 3.624339206066654, -1.209078189447075e-18, -5.416805694620195e-49 ], [ -1.8121696030333265, 3.1387698243856446, 5.416805694620195e-49 ], [ -5.98387754077575e-48, 0, 3.523853392672222 ] ]
[ [ -6.035737253440292e-16, 2.092513216257097, 1.761926696336111 ], [ 1.8121696030333276, 1.0462566081285487, 1.761926696336111 ], [ 0, 0, 0 ] ]
[ true, true, true ]
BiFO
BiFO
ABC
[ "Bi", "F", "O" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 83, 8, 9 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__BiOF__187__305664" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/8631/MD_5468023401848990943498631.json
null
{"crystal_system": "hexagonal", "jid": "JQE-269776", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Bi_F_O_kspace/POSCAR_mgb2_2_vnscf_vol-mid_2'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "5468023401848990943498631729348254326542126202027826855787044609467179786832406445963031129187212173495821247820163573104758843956421021473858946193629663", "id": "MD_5468023401848990943498631"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002560950612516069037794
10025609506125160690377945129765577832211433075757282968782944577697965176206466022391563810420724643284283152324831923084580043922019403264060607806478979
2025-04-16T18:52:40
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-276.926795
[ [ -0.008657084013738, 0.008657084013738, 0.008657084013738 ], [ 0.11065021997299282, -0.11065021997299282, -0.11065021997299278 ], [ -0.10199313595925479, 0.10199313595925479, 0.10199313595925474 ] ]
[ [ -0.03859435115578637, 0.0033607307065692555, 0.0033607307065692646 ], [ 0.0033607307065692555, -0.038594351155786334, -0.0033607307065692447 ], [ 0.0033607307065692702, -0.003360730706569252, -0.038594351155786355 ] ]
false
0
indirect
0.018
null
null
0.191652
0.127768
null
CO_1266749605721055584676532
12667496057210555846765327768383740358435997146666497825142587421677466295677979452505043661218339894287303870290484278936748513373505482634006060887078897
4308724521108208647604268769753671249467714332387302689139607919980159331985417522535562251117782487996032205806194946421046823356406125650088954138621958
[ [ 2.373292068395995, 2.373292068395995, 0 ], [ 2.373292068395995, 6.017881236543638e-18, 2.3732920683959953 ], [ 0.5455258031694521, 6.574350402018542, 6.574350402018536 ] ]
[ [ 0.28714165945637393, 4.459442477335618, 4.4594424773356165 ], [ 0.2298483014962507, 2.1434437668997464, 2.1434437668997437 ], [ 0.028535842216810842, -0.02853584221681087, -0.028535842216810846 ] ]
[ true, true, true ]
AgInMg
AgInMg
ABC
[ "Ag", "In", "Mg" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 12, 49, 47 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__trigonal__MgInAg__156__176946" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7714/MD_9373501248407413834767714.json
null
{"crystal_system": "trigonal", "jid": "JQE-29209", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ag_In_Mg_kspace/fcc_tern.in_vnscf_vol-mid_4'", "spacegroup_number": 156, "spacegroup_symbol": "P3m1", "hash": "937350124840741383476771491767620631062381661025944821404618133068753393154111686206541286526053171336161470436871101940105343524926797600921252322292127", "id": "MD_9373501248407413834767714"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002535983639529199752841
10025359836395291997528416094186913985657221625994206114643769176052424335580224815513509828020315448536635325848089481718618852847220889309671148112285496
2025-04-16T17:31:19
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-393.96757
[ [ 2.4476742080071378e-27, -2.4476742080071378e-27, -2.4476742080071378e-27 ], [ 2.4476742080071376e-26, -2.4476742080071376e-26, -2.4476742080071376e-26 ], [ -1.3706975564839973e-25, 9.790696832028548e-26, -9.790696832028548e-26 ], [ 0, 0, 7.832557465622841e-26 ] ]
[ [ 0.11750749148342568, -9.954682529553118e-18, -1.9909365059106226e-17 ], [ -1.9909365059106226e-17, 0.11750749148342565, -1.9909365059106226e-17 ], [ -1.9909365059106226e-17, -9.954682529553118e-18, 0.11750749148342568 ] ]
false
0
indirect
0.858
null
null
0
0
null
CO_9042272516637584008443464
9042272516637584008443464699164271661801692605139837584386000291564793408981521180104640666473245299685809508735829731673131792127612329274932560011408198
7679562806621977131935384308893298323101789480452207030572359773415440999107840873504757434347550542550522627868073102766408328892298237004260390750360760
[ [ 0, 2.8391743087864656, 2.8391743087864656 ], [ 2.8391743087864656, 0, 2.8391743087864656 ], [ 2.8391743087864656, 2.8391743087864656, 0 ] ]
[ [ 2.8391743087864656, 2.8391743087864656, 2.8391743087864656 ], [ 1.576058344269474e-16, 1.576058344269474e-16, 1.576058344269474e-16 ], [ 4.258761463179699, 4.258761463179699, 4.258761463179699 ], [ 1.419587154393233, 1.419587154393233, 1.419587154393233 ] ]
[ true, true, true ]
AlNaNi2
AlNaNi2
A2BC
[ "Al", "Na", "Ni" ]
[ 0.25, 0.25, 0.5 ]
[ 11, 13, 28, 28 ]
4
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__NaAlNi2__225__286943" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/5585/MD_4484366006824559889215585.json
null
{"crystal_system": "cubic", "jid": "JQE-57872", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Al_Na_Ni_kspace/POSCAR_JVASP-40302_vnscf_11'", "spacegroup_number": 225, "spacegroup_symbol": "Fm-3m", "hash": "4484366006824559889215585178123705101128163344554647259643819472858070626319246520663418472169130124616632066580726874496720126073808371189898020930454243", "id": "MD_4484366006824559889215585"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002511781197803592348858
10025117811978035923488580226394355237258316452754409451119410426030967729539066595602511586440720479317919603776489220297954626144504463628005965159278484
2025-04-16T16:29:32
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-225.689109
[ [ -1.7747006078010705, -0.8440830957767541, 0 ], [ 0.10333598579039885, -1.895614722046355, 0 ], [ 1.6713646220106717, 2.739697817823109, 0 ] ]
[ [ -0.03495791093050445, -0.012782585541965711, 0 ], [ -0.012782585541965711, -0.0442963567361623, 0 ], [ 0, 0, -0.004524356078231437 ] ]
false
0
indirect
6.3381
null
null
3.209268
2.357635
null
CO_5191663278309402294107048
519166327830940229410704849292664872905135132228751306821501160197329483190172633139000570397274401326352377540073026589340101261302629183544822959437993
9933377820167885742146706174776154591160589461945028326627829383728175983886122700922326330131435735782670853725523446978678258165759532214048104433851130
[ [ 6.3501269879999995, 0, 0 ], [ -3.1750634939999998, 5.499371288865159, 0 ], [ 0, 0, 4.762595241 ] ]
[ [ 1.3970279373600005, 0, 0 ], [ -0.6985139686799999, 1.2098616835503353, 0 ], [ -0.6985139686799999, -1.2098616835503353, 0 ] ]
[ true, true, true ]
BeGePt
BeGePt
ABC
[ "Be", "Ge", "Pt" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 4, 32, 78 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__monoclinic__BeGePt__6__520746" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/9694/MD_4720912638699367251419694.json
null
{"crystal_system": "monoclinic", "jid": "JQE-216519", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Be_Ge_Pt_kspace/POSCAR_trimer_tern_vnscf_trimer_tern_2'", "spacegroup_number": 6, "spacegroup_symbol": "Pm", "hash": "4720912638699367251419694099608344430560367458491616479683871339786988689836874815934836555436467644512299822087511716917077428193982071155405317249168029", "id": "MD_4720912638699367251419694"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002572426933270674037068
10025724269332706740370683564379129506330909100822820817419841859280625446648301980347875635657420087276586309595735303785327908866969827837070401766946186
2025-04-16T16:43:28
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-142.244017
[ [ 0, 0, 0 ], [ 4.780613687513941e-30, 1.4341841062541825e-29, -2.3903068437569703e-29 ], [ -1.9122454750055758e-29, -5.736736425016732e-29, 1.9122454750055758e-29 ] ]
[ [ 0.04682538236383999, 2.9864047588659354e-17, 4.977341264776559e-18 ], [ 4.977341264776559e-18, 0.04682538236383999, 0 ], [ -4.977341264776559e-18, 0, 0.04682538236383999 ] ]
false
0
indirect
0.2943
null
null
0
0
null
CO_1129039889868427923997408
11290398898684279239974080803413033825366086989360415847842325637204757776061292056741842616504051398604342344556204140305506197231257485011943620880847746
1325941879365450095214362739178346832147908938742589818185649993709056764598477138382469629631154268414934364331452899144517022543567951881096428994308308
[ [ 0, 3.0786254214123554, 3.0786254214123554 ], [ 3.0786254214123554, 1.2395759228485016e-21, 3.0786254214123554 ], [ 3.0786254214123554, 3.0786254214123554, 0 ] ]
[ [ 4.6179381321185335, 4.6179381321185335, 4.6179381321185335 ], [ 1.5393127107061777, 1.5393127107061777, 1.5393127107061777 ], [ 0, 0, 0 ] ]
[ true, true, true ]
HBaGe
BaGeH
ABC
[ "Ba", "Ge", "H" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 56, 32, 1 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__BaGeH__216__401298" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/9760/MD_2334589070735755988809760.json
null
{"crystal_system": "cubic", "jid": "JQE-144548", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ba_Ge_H_kspace/POSCAR_hh3_vnscf_vol-mid_2'", "spacegroup_number": 216, "spacegroup_symbol": "F-43m", "hash": "2334589070735755988809760352348282863307036327868935081037103594605561876922326725236136092857670694574788301242547937017826653589903327765970824376518953", "id": "MD_2334589070735755988809760"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002518535662003878974824
1002518535662003878974824945970289372126528402438714688783100815169804021785831853459555642105014517027272059855899532154687523465859665062061604854367494
2025-04-16T15:42:57
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-181.058669
[ [ 0, 0, 0.11832428624992819 ], [ 0, 0, 0.08735856055822042 ], [ 0, 0, -0.20568284680814863 ] ]
[ [ -0.05704773084416512, 0, 1.503804523612289e-31 ], [ 0, -0.0686472562848525, 3.2913664581587957e-13 ], [ 0, 3.2913664581587957e-13, -0.05984545993856512 ] ]
false
0
indirect
0.4989
null
null
0.205683
0.137122
null
CO_7623959638466893997274227
7623959638466893997274227668495454489656229282226772116597793477669359760065345910057996170394687531444652948779147719238823793465799856104259030727256681
11586774873776463352973970650088716905156492172241413014902684337096144491051427121009309466687748392849675895395350003028092276941948755136110619165112041
[ [ 0, 4.460160120694657, 0 ], [ 0, -2.2300800603208697, 5.518479237374611 ], [ 3.3910774931020455, 0, 0 ] ]
[ [ 0, 2.230080060576952, 1.3798699978775981 ], [ 1.6955387465510228, 1.4666407259200063e-11, 3.058936993756481 ], [ 1.6955387465510228, -1.4381494651310995e-12, -0.29995308263420595 ] ]
[ true, true, true ]
PbZr2
PbZr2
A2B
[ "Pb", "Zr" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 40, 40, 82 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__orthorhombic__Zr2Pb__38__822234" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/5980/MD_7327852442394963363165980.json
null
{"crystal_system": "orthorhombic", "jid": "JQE-861826", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Zr_Pb_kspace/POSCAR_mgf2_vnscf_vol_3'", "spacegroup_number": 38, "spacegroup_symbol": "Amm2", "hash": "7327852442394963363165980542708119111838243367052430425783920074573564834313768961409537774977651416613204703595982584559648600472822667068200259140325328", "id": "MD_7327852442394963363165980"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002565045598261898594078
10025650455982618985940788545538505581816142536826488662814785271708992692008810636339596728116491236409522852112838210080247233601410064532127765074659806
2025-04-16T18:54:39
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-334.120204
[ [ 0, 0, 0 ], [ 0, 0, 5.408646970678933e-29 ], [ 0, -3.3804043566743334e-30, -6.760808713348668e-30 ], [ 0, 0, 1.3521617426697334e-29 ], [ 0, 6.760808713348668e-30, 0 ] ]
[ [ -0.07160990663451368, 0, 0 ], [ 0, -0.07160990663451368, 0 ], [ 0, 0, -0.07160990663451368 ] ]
false
0
indirect
4.0855
null
null
0
0
null
CO_4542493930908565806981716
4542493930908565806981716068068401333290555546377296568642057366785579536619928829455620670895690066762612345702918923014947422568828210696694413665833328
1326094663176463756837663135595938012260133447992789165247575374032782706925464037394629704911034353186333638694825935196542377047199847233708134514303931
[ [ 4.488311302570504, 0, 0 ], [ 0, 4.488311302570504, 0 ], [ 0, 0, 4.488311302570504 ] ]
[ [ 0, 0, 0 ], [ 2.244155651285252, 2.244155651285252, 2.244155651285252 ], [ 0, 2.244155651285252, 2.244155651285252 ], [ 2.244155651285252, 0, 2.244155651285252 ], [ 2.244155651285252, 2.244155651285252, 0 ] ]
[ true, true, true ]
Co2S3
Co2S3
A3B2
[ "Co", "S" ]
[ 0.4, 0.6 ]
[ 27, 27, 16, 16, 16 ]
5
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__Co2S3__221__541548" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/5789/MD_1230237992273022762265789.json
null
{"crystal_system": "cubic", "jid": "JQE-372490", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Co_S_kspace/POSCAR_p2ca3_vnscf_vol-mid_4'", "spacegroup_number": 221, "spacegroup_symbol": "Pm-3m", "hash": "12302379922730227622657891592507789957643279967353501304200904665107780255202449450593319523108849148218913662587759338931719161244132561327575857889219986", "id": "MD_1230237992273022762265789"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002597114893344909568314
10025971148933449095683149449850409117161071433363786434284497442706311779404821268163232104395400303031494395728026192188020348244595401464928014167943075
2025-04-16T21:37:22
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-194.187573
[ [ -0.06319193321747167, 0.17279949993218416, -0.1746655538841651 ], [ 0.14498964080216625, -0.3535483468216885, 0.006271466102432222 ], [ -0.1232775809509966, 0.26231886819357686, 0.06638212357008429 ], [ 0.04147987336630207, -0.08157002130407251, 0.10201196421164864 ] ]
[ [ 0.003660155440001088, 0.000029803185769229107, 0.001357904507720804 ], [ 0.000029803185769229107, -0.00010345273173504922, -0.0029186814361714334 ], [ 0.001357904507720804, -0.0029186814361714334, -0.0009655471282322615 ] ]
false
0
indirect
0.6632
null
null
0.382175
0.267565
null
CO_6927301754604497493848651
6927301754604497493848651034413365116324234937827793419268554035167798568828205508555644705619474169019398794523807364270869817723202423807517281566158659
9663897635666753154001300745907136626183697845997596693721086983214775361038220731138771143510264419008403859803879919467581485336885975011570165767159219
[ [ 7.271823019436526, 1.2381674613474232, 0.35630235036590885 ], [ 0.21749950905466595, -4.4355884264072625, 0.4072031081678356 ], [ 0.4872668632266194, 0.42567013398634485, -6.744197102378082 ] ]
[ [ 0.40827183788348465, -0.49306624180460784, -0.3708217123563194 ], [ 4.0361005096398275, -0.19161774017642183, -0.34944458585321597 ], [ 2.759873677625128, 0.35134633104420093, -3.8245376276143186 ], [ 2.776424211907916, -2.039947672122086, -5.791786713366128 ] ]
[ true, true, true ]
Ca3Pb
Ca3Pb
A3B
[ "Ca", "Pb" ]
[ 0.75, 0.25 ]
[ 20, 20, 20, 82 ]
4
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__triclinic__Ca3Pb__1__573948" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/0560/MD_2319800107997426159110560.json
null
{"crystal_system": "triclinic", "jid": "JQE-322163", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ca_Pb_kspace_test/rand_str_vnscf_CaCaCaPb_1'", "spacegroup_number": 1, "spacegroup_symbol": "P1", "hash": "2319800107997426159110560757062355406323519589905388983773788672066680685070819988966854772040713456553657794756728055042978638559984057835189377106787217", "id": "MD_2319800107997426159110560"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002598049563932982493302
10025980495639329824933021141236389518650070143443650029190258702641391440789541170005975336681817388276223997253141226799149859747468302351035901650775692
2025-04-16T20:41:36
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-416.577207
[ [ -1.0344460980220642, 0, -1.9168866764041217 ], [ -1.0344460980220642, 0, 1.9168866764041217 ], [ 2.0688921960441284, 0, 0 ] ]
[ [ -0.0038974144331928302, 0, 0 ], [ 0, -0.004510072588824583, 0 ], [ 0, 0, 0.014045548674791549 ] ]
false
0
indirect
4.1127
null
null
2.178195
2.141761
null
CO_1700872346714573728132761
1700872346714573728132761883394557435789407094193046229002474677986707383665859520143845125110245191547973093747264412708629678993199826973335017153851686
6608432329409307838326825655030712873933736856298508896450065151600561074753634197530736037067757347487164756673307452381238132523286783451964019328322036
[ [ 5.192277388521616, 0, 0 ], [ 0, 4.644114079523054, 0 ], [ 0, 0, 5.454692935535874 ] ]
[ [ 0, 0, 4.363754348428699 ], [ 0, 0, 1.0909385871071748 ], [ 2.0769109554086462, 0, 0 ] ]
[ true, true, true ]
Cu2Te
Cu2Te
A2B
[ "Cu", "Te" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 29, 29, 52 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__orthorhombic__Cu2Te__25__493076" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/6772/MD_1331706945982641931096772.json
null
{"crystal_system": "orthorhombic", "jid": "JQE-427784", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Cu_Te_kspace/trimer.in.ab2_vnscf_coords_trimer_ab_5'", "spacegroup_number": 25, "spacegroup_symbol": "Pmm2", "hash": "13317069459826419310967727784143813171181947315988904380311479929538995420653695539538370768071426501027953352483188057664950245835229066782258951374252485", "id": "MD_1331706945982641931096772"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002566454461494508125594
10025664544614945081255943818545185894577327111034247984044135722521942224848608275074676659494842549707954084182274330004523488833827959712847817413296332
2025-04-16T20:48:50
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-161.520604
[ [ -4.467218122410126, 0, -8.973973176681215 ], [ -4.467218122410126, 0, 8.973973176681215 ], [ 8.934436244820258, 0, 0 ] ]
[ [ 0.08064124735260746, 0, 0 ], [ 0, -0.03383576526284941, 0 ], [ 0, 0, 0.1196052739161574 ] ]
false
0
indirect
9.4296
null
null
10.024382
9.661067
null
CO_4864101290701310406440037
4864101290701310406440037535447088719653347028656677494707718384170261919631109544607472529313724396047707535698304416323530910410643469851876379055677907
5013086834539143047829568004897837216190866788696851532852277026636379738623796046814514458811248989036423565272976571646140584086862241343833112077820128
[ [ 5.046432622420231, 0, 0 ], [ 0, 4.51366655501958, 0 ], [ 0, 0, 5.409917925554862 ] ]
[ [ 0, 0, 4.32793434044389 ], [ 0, 0, 1.0819835851109725 ], [ 2.0185730489680926, 0, 0 ] ]
[ true, true, true ]
AlHf2
AlHf2
A2B
[ "Al", "Hf" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 13 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__orthorhombic__Hf2Al__25__398104" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/2731/MD_4256371512630316970642731.json
null
{"crystal_system": "orthorhombic", "jid": "JQE-494370", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Hf_Al_kspace/trimer.in.ab2_vnscf_coords_trimer_ab_2'", "spacegroup_number": 25, "spacegroup_symbol": "Pmm2", "hash": "4256371512630316970642731325527871736660448928066666306046321636362963081187736971282523198918671131272184909487859197886728792850447810292763389088824045", "id": "MD_4256371512630316970642731"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002527843395298726571962
10025278433952987265719626316760867119624990940733468330422082643933506971306437997163387985860152780170859728552450736846604458175868816234328388778052148
2025-04-16T15:44:32
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-279.164153
[ [ 0, 0, 0 ], [ 0, 7.648981900022306e-29, 0 ], [ -5.736736425016732e-29, 5.736736425016732e-29, 9.561227375027879e-29 ] ]
[ [ -0.06118963263901116, -1.4932023794329677e-17, 9.954682529553118e-18 ], [ 1.4932023794329677e-17, -0.06118963263901116, 0 ], [ 4.977341264776559e-18, 1.4932023794329677e-17, -0.06118963263901117 ] ]
false
0
indirect
5.0094
null
null
0
0
null
CO_4836351580744024909784360
4836351580744024909784360368145054448050988249203298789663805542503727155911450325750778166711555655626617919860079424160432524191446448518110020235950765
10047444970470968670044142941534848346716859388925484473807769438800119969974124631175143008630817880400790366566862300246385821131886041582450562123225923
[ [ 0, 3.244258798159118, 3.244258798159118 ], [ 3.244258798159118, -2.266293722203318e-22, 3.244258798159118 ], [ 3.244258798159118, 3.244258798159118, 0 ] ]
[ [ 1.622129399079559, 1.622129399079559, 1.622129399079559 ], [ 4.8663881972386775, 4.8663881972386775, 4.8663881972386775 ], [ -5.13434653378286e-66, -5.13434653378286e-66, 0 ] ]
[ true, true, true ]
CoReSr
CoReSr
ABC
[ "Co", "Re", "Sr" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 38, 27, 75 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__SrCoRe__216__268012" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/8040/MD_4806179712318822627908040.json
null
{"crystal_system": "cubic", "jid": "JQE-371545", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Co_Re_Sr_kspace/POSCAR_hh2_vnscf_vol-mid_4'", "spacegroup_number": 216, "spacegroup_symbol": "F-43m", "hash": "4806179712318822627908040142147807679285456845555193175682303822826075269830388280900778126964237932629086183171589543964007027750194964533704132626837930", "id": "MD_4806179712318822627908040"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002567615297133779953793
10025676152971337799537939769705006790848272846831747798841378318421787839142091891855431017261116064531845659747769162254780589117312618885114035167738208
2025-04-16T22:03:29
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-121.199978
[ [ -3.8244909500111506e-29, 0, 3.824490950011152e-29 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.0704955976990723, 0, 0 ], [ 0, -0.07049559769907243, 9.954682529553118e-18 ], [ 9.954682529553118e-18, 0, -0.07049559769907242 ] ]
false
0
indirect
3.5811
null
null
0
0
null
CO_3978803276445465763048687
3978803276445465763048687555355302608174864457754906189659912068577466190504592734885849613061649877369793569036069902905042295794615408381785379134610389
2068183781723281289511561042937710248213954235531800659737723701280323345949209241857067764832398424918045703863999763819830033298109629326338218267437807
[ [ 0, 3.211020435621397, 3.211020435621397 ], [ 3.2110204356213994, 3.5081278657588646e-22, 3.211020435621397 ], [ 3.2110204356213994, 3.211020435621397, 0 ] ]
[ [ 1.6055102178107008, 1.605510217810699, 1.6055102178106986 ], [ -2.0326974719641424e-65, -2.220777720548416e-87, -2.0326974719641386e-65 ], [ 4.816530653432099, 4.8165306534320935, 4.8165306534320935 ] ]
[ true, true, true ]
NbOY
NbOY
ABC
[ "Nb", "O", "Y" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 39, 41, 8 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__YNbO__216__309038" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/4245/MD_8573375934666771171314245.json
null
{"crystal_system": "cubic", "jid": "JQE-654725", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Nb_O_Y_kspace/POSCAR_hh1_vnscf_vol-mid_5'", "spacegroup_number": 216, "spacegroup_symbol": "F-43m", "hash": "8573375934666771171314245818264499776557991233876608180036681602892192550506780526518897641001109130900828132533071018136793640227060322682067327285691761", "id": "MD_8573375934666771171314245"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002576559306228433593951
10025765593062284335939514092067500892850110294124843295900215595789193939620620796324281192921827994864572186310448993722329495218390408224096786987165665
2025-04-16T17:18:29
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-211.471793
[ [ -0.3900223869528616, 0.1456272661050018, -0.056557370729777845 ], [ 0.33270379457997173, 0.009246022594172178, -0.6436629295825835 ], [ 0.05731859237288992, -0.1548732886991739, 0.7002203003123612 ] ]
[ [ -0.08455463546789622, 0.00810404603899456, 0.014652846707313998 ], [ 0.00810404603899456, 0.1496427642080184, 0.0029490084166651697 ], [ 0.014652846707313998, 0.0029490084166651697, -0.061162206902447336 ] ]
false
0
indirect
3.7377
null
null
0.724624
0.6214
null
CO_1086715581004200108837392
10867155810042001088373924616218499845463431538570588059048705975317349718523283176872141392462867964042373183160774338512914869698310256929514863976890410
8056574344989377604626399208903695602748969404821400514135419001850930213549623140959705381450492070920384860066624857037625184171797291839354785857947246
[ [ 5.02230178310223, 0.14451789322971623, 0.138786523787327 ], [ -0.1165605389912287, -2.3841096108961084, 0.0022542851045304862 ], [ 1.0056228152354199, 1.4017437954487866, -6.2740086385813365 ] ]
[ [ 4.0593674325212685, 0.4240488680189522, -3.9264331298013433 ], [ 2.618771166543474, -0.6867200772601751, -1.3806824470883774 ], [ 0.10357413030097712, 0.05336066157682701, 0.15234653262618672 ] ]
[ true, true, true ]
Cd2Ru
Cd2Ru
A2B
[ "Cd", "Ru" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 48, 48, 44 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__triclinic__Cd2Ru__1__689760" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/0939/MD_1207356229069187989650939.json
null
{"crystal_system": "triclinic", "jid": "JQE-744651", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ru_Cd_kspace/rand_str_vnscf_RuCdCd_4'", "spacegroup_number": 1, "spacegroup_symbol": "P1", "hash": "1207356229069187989650939967401539166373782432418787860904315125863942072186092768232717555585896536838853240907708735843828970168875338632297853298342002", "id": "MD_1207356229069187989650939"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002522264668861850957433
10025222646688618509574332611168059366687548343728694169090666588938338642039727431021638346925041400888828451683285795703073089874408176746093532446664971
2025-04-16T21:56:50
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-415.696706
[ [ 0, 0, 1.2513917880184255 ], [ 0, 0, 0 ], [ 0, 0, -1.2513917880184262 ], [ 0, 0, -1.059129717189172 ], [ 0, 0, 1.059129717189172 ] ]
[ [ -0.053116831967071974, 0, 0 ], [ 0, -0.05311683196707181, 0 ], [ 0, 0, -0.062156104215898164 ] ]
false
0
indirect
3.0005
null
null
1.251392
0.924209
null
CO_6371234094835756118097924
6371234094835756118097924310662540016099873356018642738847754517526727542869756416385959710049260087467839420339223451262313268913574971057107221441457787
7562887168627739339174004167688099197543005000948656994125449231557250345035468468442008256854506119596169858573772904083192651116050546174640392380568321
[ [ 3.3446472915338505, 0, 0 ], [ 0, 3.344647291533856, 0 ], [ 0, 0, 11.538712036394505 ] ]
[ [ 1.6723236457669253, 1.6723236457669277, 4.647976104425889 ], [ 0, 0, 5.769356018197255 ], [ 1.6723236457669253, 1.6723236457669277, 6.89073593196862 ], [ 0, 0, 8.201160481510728 ], [ 0, 0, 3.3375515548837824 ] ]
[ true, true, true ]
Br2Fe3
Br2Fe3
A3B2
[ "Br", "Fe" ]
[ 0.4, 0.6 ]
[ 26, 26, 26, 35, 35 ]
5
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__Fe3Br2__123__350156" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/2441/MD_1239759492008365004222441.json
null
{"crystal_system": "tetragonal", "jid": "JQE-444394", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Fe_Br_kspace/POSCAR_bcc_5lay_vnscf_vol_3'", "spacegroup_number": 123, "spacegroup_symbol": "P4/mmm", "hash": "12397594920083650042224411023063283107309921897302201423238175164134221731070810259761289943791741219436536273585435314916694053805433948594622685548619320", "id": "MD_1239759492008365004222441"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002533328695009562638346
10025333286950095626383464253644951641583847613370884535749707544082330025525327337729909233320399916493498684918368649890079190341530087264839715369600440
2025-04-16T16:10:12
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-413.881736
[ [ 0, 0, 0.004411112565927558 ], [ 0, 0, 0.004132074640570448 ], [ 0, 0, -0.004582815554533627 ], [ 0, 0, -0.003960371651964379 ] ]
[ [ 0.10538037760790904, 0, 0 ], [ 0, 0.10538037760682853, 0 ], [ 0, 3.0383872517898344e-30, 0.1463358776505808 ] ]
false
0
indirect
5.582
null
null
0.004583
0.004272
null
CO_9370498062419781454036848
9370498062419781454036848608487286101928927754741043629863104820923146122255077019650247982191671445778120669312108023303399953956990610677131137387338832
4602742626163576581352134766467142085183917676696015029704863887021776256340831939375426041739209837884321978657294702871943018841787647404670854805163068
[ [ 4.239182634316314, 0, 0 ], [ -2.119591317158157, 3.6712398526185868, 0 ], [ 0, 0, 4.861997189819711 ] ]
[ [ -2.1195914925339293e-10, 2.4474932352014322, 2.43092924289574 ], [ 2.1195913173701157, 1.223746617417154, -0.00019250056853681275 ], [ 2.1195913173701157, 1.223746617417154, 2.4310828931895316 ], [ -2.1195914925339293e-10, 2.4474932352014322, 4.862174744608886 ] ]
[ true, true, true ]
Fe2Pb2
FePb
AB
[ "Fe", "Pb" ]
[ 0.5, 0.5 ]
[ 26, 26, 82, 82 ]
4
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__FePb__194__688089" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7808/MD_5196818019850464419707808.json
null
{"crystal_system": "hexagonal", "jid": "JQE-456260", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Fe_Pb_kspace/POSCAR_wurtz_vnscf_vol_1'", "spacegroup_number": 194, "spacegroup_symbol": "P6_3/mmc", "hash": "5196818019850464419707808840444068896804675195828472874671714972364006079146041825000272764348207473947999779732999517504196401500216030319824185924073416", "id": "MD_5196818019850464419707808"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002543380646131756177330
10025433806461317561773306264803672531863452793882456223131051566770281706641634678933526169119538551251230561585817192978873561581153271067107273044309523
2025-04-16T17:29:28
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-149.085143
[ [ 2.987883554696213e-30, -2.3903068437569705e-30, -3.585460265635456e-30 ], [ -1.1951534218784849e-30, 1.1951534218784849e-30, -1.1951534218784849e-30 ], [ 5.975767109392427e-31, -5.975767109392427e-31, 1.792730132817728e-30 ] ]
[ [ -0.14769301762027637, 9.954682529553118e-18, 9.954682529553118e-18 ], [ 9.954682529553118e-18, -0.14769301762027637, 6.968277770687183e-17 ], [ 9.954682529553118e-18, 4.9773412647765587e-17, -0.14769301762027637 ] ]
false
0
indirect
0.5631
null
null
0
0
null
CO_1231867662015130202550029
12318676620151302025500296335052273303233644609495302109887927813289729093238790997953376692916327791290788355078955729583518733904052801762504854361978705
9236421833842628247708199949005963301931078408771501733212521400880440481127138497810563792420558164595188859855902501409246214587469385379194354113112030
[ [ 2.9918026858230284, 2.9918026858230284, 0 ], [ 2.9918026858230284, 0, 2.9918026858230284 ], [ 0, 2.9918026858230284, 2.9918026858230284 ] ]
[ [ 0, 0, 0 ], [ 4.487704028734542, 4.487704028734542, 4.487704028734542 ], [ 1.4959013429115142, 1.4959013429115142, 1.4959013429115142 ] ]
[ true, true, true ]
FeS2
FeS2
A2B
[ "Fe", "S" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 26, 16, 16 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__FeS2__225__595703" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/6699/MD_8831780735263913172526699.json
null
{"crystal_system": "cubic", "jid": "JQE-458422", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Fe_S_kspace/POSCAR_caf2_vnscf_vol-mid_5'", "spacegroup_number": 225, "spacegroup_symbol": "Fm-3m", "hash": "8831780735263913172526699578108884459787807662789337349604835185182720391789449087349747297595991769638673936309847420183661892038328155400239521673303576", "id": "MD_8831780735263913172526699"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002509793603808472938153
10025097936038084729381539395233354732168844323143519309072971310170060075648772059892851434369009614123790480586920158932373479433825239080838533299606986
2025-04-16T16:08:33
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-154.675567
[ [ 0, -4.09296409013356e-24, 0.00001592886976275931 ], [ 0, 4.09296409013356e-24, -0.000015928869762759316 ], [ 0, 0, -0.0000015232843122138955 ], [ 0, 0, 0.000001523284312213895 ] ]
[ [ 0.12797022309366124, -9.32757734892139e-12, 0 ], [ -9.32757734892139e-12, 0.12797022310297412, 0 ], [ 0, 0, 0.14176325674059292 ] ]
false
0
indirect
1.5576
null
null
0.000016
0.000009
null
CO_9090502167532498654765144
9090502167532498654765144523184471379403738236452582366903126362993373625244306357878094285718044084772665936564737279806215060561817687974201414046012885
6829603363874378905548327082867151288498823502804223748767954576948423575217965165667999361139122228518525204352628558459379249797185328587482906406554839
[ [ 4.191593855655537, 0, 0 ], [ -2.0957969275631796, 3.6300267612123736, 0 ], [ 0, 0, 5.089000169507041 ] ]
[ [ -3.318740966629123e-11, 2.4200178409292494, 1.2722501863954647 ], [ 2.0957969281255444, 1.2100089202831235, 3.816749983111576 ], [ -3.318740966629123e-11, 2.4200178409292494, 3.816750343412787 ], [ 2.0957969281255444, 1.2100089202831235, 1.2722498260942527 ] ]
[ true, true, true ]
As2Au2
AsAu
AB
[ "As", "Au" ]
[ 0.5, 0.5 ]
[ 33, 33, 79, 79 ]
4
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__AsAu__194__364995" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/9335/MD_8676452035423259831239335.json
null
{"crystal_system": "hexagonal", "jid": "JQE-86663", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Au_As_kspace/hbn_real.in_vnscf_vol_1'", "spacegroup_number": 194, "spacegroup_symbol": "P6_3/mmc", "hash": "8676452035423259831239335510262552352805297713980069935773898103570567913838183755221571923355579794374910886860053888205276797086342048284327290786732103", "id": "MD_8676452035423259831239335"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002567517493993796891599
10025675174939937968915990025866230257372849503993092009588048421733971630646063134501317857788411414268657550615006221967892407978628021415311385334183364
2025-04-16T20:18:47
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-97.600348
[ [ 1.6241529885444577, -0.21868388492868315, -0.973696192381541 ], [ -0.9214625743906042, 1.3064231070841348, 2.79978596610577 ], [ -0.7026904141538535, -1.0877392221554518, -1.8260897737242285 ] ]
[ [ 0.5990496176075824, 0.015799589836128215, 0.44906240808757747 ], [ 0.015799589836128215, -0.02341972265896733, 0.16939903304087217 ], [ 0.44906240808757747, 0.16939903304087217, 0.7141732507109134 ] ]
false
0
indirect
4.602
null
null
3.224071
2.456323
null
CO_1029772308105010475635750
10297723081050104756357507736221159817674210681181090935081711628997139783548370841304865387358567553075497797408575267774164019118080577132910126461975164
12214798075550707541524178636344160268779669508057639167646871829914923110966678396055875349532886820801867040509964797491981168091473932839543012940702286
[ [ 2.6469566757477456, 0.0869058797667536, -0.19827107235145625 ], [ 0.4922956108912038, -4.422717239482754, 0.6852641434200658 ], [ -0.5647674960470184, 1.973747147563422, -2.5448502835581133 ] ]
[ [ 0.8025241684525032, -2.0516979134756523, -0.4821136273060224 ], [ 1.3127654424680804, -0.1056455671416314, -1.7548959869605048 ], [ -0.37227359329839754, 0.04683667716231499, 0.021030898729840184 ] ]
[ true, true, true ]
Be2Mo
Be2Mo
A2B
[ "Be", "Mo" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 4, 4, 42 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__triclinic__Be2Mo__1__35441" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/9304/MD_7348055715419647400859304.json
null
{"crystal_system": "triclinic", "jid": "JQE-237063", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Be_Mo_kspace/rand_str_vnscf_MoBeBe_6_v98'", "spacegroup_number": 1, "spacegroup_symbol": "P1", "hash": "7348055715419647400859304618350204850710163606112716975392182435038660979007479260874100943971717191716239329088392664532812399076512425711477470524566578", "id": "MD_7348055715419647400859304"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002508355624869696202564
10025083556248696962025647620361569771497241727325636607186982175236387026063396286886970780655614912483392944703512589112565889005546447824195916426559591
2025-04-16T18:08:08
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-230.736595
[ [ -7.671756365677264, 0, -8.559426426283855 ], [ 0.7320317218923281, 0, 8.257267660576018 ], [ 6.939724643784936, 0, 0.30215876570783573 ] ]
[ [ 0.06772217840865855, 0, 0.004511866977287915 ], [ 0, -0.015197999221062184, 0 ], [ 0.004511866977287915, 0, 0.11001861871744925 ] ]
false
0
indirect
5.247
null
null
11.49433
8.910094
null
CO_2709019834177752369587360
2709019834177752369587360378074279860579701468329498369673055524626879397481245788946569223807438842798153439682871118149657941755501393787582478864687859
3615918853072955994178892964680080305686851351968032266601398570134768849640707093633942564523465677222243231568872500349387824990063790680813061824282815
[ [ 6.001921459803381, 0, 0 ], [ 0, 4.801537167842705, 0 ], [ 0, 0, 5.70908696033389 ] ]
[ [ 2.400768583921353, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.283634784133556 ] ]
[ true, true, true ]
Sb2Y
Sb2Y
A2B
[ "Sb", "Y" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 39, 51, 51 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__monoclinic__YSb2__6__762138" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/2968/MD_2563556599582441336282968.json
null
{"crystal_system": "monoclinic", "jid": "JQE-846602", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Y_Sb_kspace/trimer.in2.ba2_vnscf_coords_trimer_ab_3'", "spacegroup_number": 6, "spacegroup_symbol": "Pm", "hash": "2563556599582441336282968396668635492491814571391272288546001132994725352537244790247059706336608380042865912651359250297272983561858661698487415693977533", "id": "MD_2563556599582441336282968"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002561622790059392175686
10025616227900593921756866164342473383334209140328668681658018797315575513461539831610422300002314854459405245212251785462108199992258315445972583329947891
2025-04-16T19:00:21
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-125.882189
[ [ 0, 0, 1.886815292291968 ], [ 0, 0, 2.911103433453361 ], [ 0, 0, -4.79791872574533 ] ]
[ [ -0.005224665131758625, 0, 0 ], [ 0, -0.005224665131758625, 0 ], [ 0, 0, 0.053873742092374464 ] ]
false
0
indirect
5.8695
null
null
4.797919
3.198612
null
CO_9628397571303868982765711
9628397571303868982765711884621338788374076549974833447565751718333491923297848225653620138859063508595034263057866226182968250932389465652975928437790309
3390765639400451469884346102442865773668138289039733379491778691592322589781031348625824075417472337225818995440349451110479713910347156738019048852770369
[ [ 5.29177249, 0, 0 ], [ 0, 5.29177249, 0 ], [ 0, 0, 9.9485322812 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 2.34652203730467 ], [ 0, 0, -1.7574171360293656 ] ]
[ true, true, true ]
LaNbO
LaNbO
ABC
[ "La", "Nb", "O" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 57, 41, 8 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__LaNbO__99__391470" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/5352/MD_5682710337910775973005352.json
null
{"crystal_system": "tetragonal", "jid": "JQE-551233", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/La_Nb_O_kspace/bac_line.in_vnscf_coords-small2_2'", "spacegroup_number": 99, "spacegroup_symbol": "P4mm", "hash": "5682710337910775973005352514978325767802993377156810683280491151563835540131404407052290425623668427638312733826651011890700785909903337742312227510257173", "id": "MD_5682710337910775973005352"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002507459074042354510765
10025074590740423545107656161466048804461702404033848569359561536382646422339942647104960238475415802423027982898474538113663742815533065239358256614017751
2025-04-16T21:29:37
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-141.862038
[ [ 2.2187973263753972e-48, -3.1226837844731383e-29, 0 ], [ 0, 0, 0 ], [ 2.2187973263753972e-48, -3.1226837844731383e-29, 0 ] ]
[ [ 0.00018197560782090327, -1.2930127414956371e-23, 6.3705776844501755e-34 ], [ 1.942549914564683e-20, 0.00018197560782090327, -1.839027370505365e-33 ], [ 0, 0, -0.0008789866943481695 ] ]
false
0
indirect
2.5833
null
null
0
0
null
CO_1280137698429313457195124
12801376984293134571951245436694104085965944240965797111620659937945915037846451882974264394923138396221024638754721682527235721593474591246091996935204248
11380744595333256885727835234520366249706433863045114900785967101044138723837625101186042781820773451004790619782000323005656891318547794678020732830164196
[ [ 4.575447697033483, 3.25104679751018e-19, 0 ], [ -2.287723848516742, 3.962453939318002, 0 ], [ 0, 0, 5.29177249 ] ]
[ [ 0, 0, 0 ], [ -1.26994184530368e-15, 2.6416359595453356, 0 ], [ 2.2877238485167415, 1.3208179797726671, 0 ] ]
[ true, true, true ]
BaIrO
BaIrO
ABC
[ "Ba", "Ir", "O" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 56, 77, 8 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__BaIrO__187__425508" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/1981/MD_6934506496135629042571981.json
null
{"crystal_system": "hexagonal", "jid": "JQE-151367", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ba_Ir_O_kspace/hex_trim_3.in_vnscf_2D-mid_5'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "6934506496135629042571981604630735906794151201464325231962812481812691742053480542395809720515372333759272509888294837559638975218005294236601889238725443", "id": "MD_6934506496135629042571981"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002559124079185345392773
10025591240791853453927735018098612819723670573533588943768301387425805004646242349884689203048325803305470108429174926003947384645341373677852809668185395
2025-04-16T17:45:47
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-355.683348
[ [ 0.6491178756420009, 0.8889023158378144, 0 ], [ 0.5114248868178085, 0.8470863906460662, 0 ], [ -1.1605427624598097, -1.7359887064838806, 0 ] ]
[ [ -0.013486313199101768, 0.010590835612339481, 0 ], [ 0.010590835612339481, -0.004132477006078766, 0 ], [ 0, 0, -0.01291388030995842 ] ]
false
0
indirect
9.816
null
null
2.088185
1.392789
null
CO_2617902213652615765430186
2617902213652615765430186881914348426467959826828861913236083738578208164728667222725512978304893318295663515090112076832056643752213072196668085808921329
1099558012680773023784240799064476351989247118943350530563342241622212602277221411098941188493543451560447222219915627356631857196101359010021880264934598
[ [ 6.3501269879999995, 0, 0 ], [ -3.1750634939999998, 5.499371288865159, 0 ], [ 0, 0, 4.762595241 ] ]
[ [ 1.3970279373600005, 0, 0 ], [ -0.6985139686799999, -1.2098616835503353, 0 ], [ -0.6985139686799999, 1.2098616835503353, 0 ] ]
[ true, true, true ]
CrCuIn
CrCuIn
ABC
[ "Cr", "Cu", "In" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 24, 49, 29 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__monoclinic__CrInCu__6__246238" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/6613/MD_2076924715553329514886613.json
null
{"crystal_system": "monoclinic", "jid": "JQE-378244", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Cr_Cu_In_kspace/POSCAR_trimer_tern_vnscf_trimer_tern_1'", "spacegroup_number": 6, "spacegroup_symbol": "Pm", "hash": "2076924715553329514886613870766737408884574471466644629163692242301313960275591291140597381653914302443114380976030178309707464665104837836060859907427483", "id": "MD_2076924715553329514886613"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002513838982118768703981
10025138389821187687039812687740214125106519699472925048622526044430648733616849197213825064932069599660778733533867134158445846386022741495565182825840878
2025-04-16T17:24:20
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-42.249283
[ [ -8.963650664088644e-31, 2.987883554696214e-31, 1.4939417773481064e-30 ], [ 1.4939417773481064e-30, -8.963650664088644e-31, -1.4939417773481064e-30 ] ]
[ [ 0.012247036261025876, -3.733005948582419e-18, -1.2443353161941397e-18 ], [ -1.2443353161941397e-18, 0.01224703626102587, -1.2443353161941397e-18 ], [ -1.2443353161941397e-18, 1.2443353161941397e-18, 0.01224703626102587 ] ]
false
0.229
indirect
0.6074
null
null
0
0
null
CO_4231148881227880674089490
4231148881227880674089490971391758021765984249010642278407731701471747559208641874943302809090642823232143336598063602461607678169983179652077174225123227
6325793424476999063588665697884685009537099761802780759530709270598548706605059255549277322609224730954489885399374160377087995974359520334587626323534896
[ [ 3.431716644896614, 3.431716644896614, 0 ], [ 3.431716644896614, 0, 3.431716644896614 ], [ 0, 3.431716644896614, 3.431716644896614 ] ]
[ [ 3.431716644896614, 3.431716644896614, 3.431716644896614 ], [ 0, 0, 0 ] ]
[ true, true, true ]
BaLi
BaLi
AB
[ "Ba", "Li" ]
[ 0.5, 0.5 ]
[ 56, 3 ]
2
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__BaLi__225__441674" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/1853/MD_1269159817618882689031853.json
null
{"crystal_system": "cubic", "jid": "JQE-558516", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Li_Ba_kspace/rocksalt.in_vnscf_vol-mid_2'", "spacegroup_number": 225, "spacegroup_symbol": "Fm-3m", "hash": "12691598176188826890318532784715376102073662087750001953453866883931535563275176099219963431211353050337133003646714088821720487233291368054547172389757117", "id": "MD_1269159817618882689031853"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002527252596409099385634
10025272525964090993856345536061153657684877406469376636780485963602371925675734602929910956011443421397585471290748482409900657532070938826408500952825029
2025-04-16T15:44:34
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-116.477957
[ [ 1.4341841062541825e-29, -1.4341841062541825e-29, -1.4341841062541825e-29 ], [ -1.4341841062541825e-29, 1.4341841062541825e-29, 1.4341841062541825e-29 ] ]
[ [ 0.03629299630454328, 7.466011897164839e-18, 7.466011897164839e-18 ], [ -4.977341264776559e-18, 0.036292996304543294, 2.4886706323882806e-18 ], [ 4.977341264776559e-18, -7.466011897164839e-18, 0.03629299630454328 ] ]
false
0
indirect
5.7632
null
null
0
0
null
CO_6921708676376013424945388
692170867637601342494538880882790188836281138471173818760533479393508422394882493562547350573273230916361375409265912455977191267149050657429699995242992
6526152654265272064852161769745159543101175444153523510364728620478479141588174062467759682516656840303975034578503364648315752183482164600292237331038150
[ [ 3.097261002004553, 3.097261002004553, 0 ], [ 3.097261002004553, 0, 3.097261002004553 ], [ 0, 3.097261002004553, 3.097261002004553 ] ]
[ [ 0, 0, 0 ], [ 1.5486305010022765, 1.5486305010022765, 1.5486305010022765 ] ]
[ true, true, true ]
CaHf
CaHf
AB
[ "Ca", "Hf" ]
[ 0.5, 0.5 ]
[ 20, 72 ]
2
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__CaHf__216__35227" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/1408/MD_1173484209363228697281408.json
null
{"crystal_system": "cubic", "jid": "JQE-312290", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ca_Hf_kspace/znse.in_vnscf_vol-mid_1'", "spacegroup_number": 216, "spacegroup_symbol": "F-43m", "hash": "11734842093632286972814088643070809160170990348315091809278774693199941186584568935043516101283345837383144993684918584266375108787486845144383650854301319", "id": "MD_1173484209363228697281408"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002590344152915586524719
10025903441529155865247192915781757539156197466331631877068742978283532254137984713097262410302000306163424757684489161293571082675755624931286746653871914
2025-04-16T16:08:09
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-27.49512
[ [ 0.7621009487763886, 2.0528619478136796, 0.2890566070636868 ], [ -0.9291120559684667, -0.7928930500295377, -0.5185333786856527 ], [ -5.912892723716344, 1.099684481200141, -3.7699856370029687 ], [ 6.079903830908421, -2.3596533789842833, 3.9994624086249346 ] ]
[ [ 0.03885752274840532, 0.003232505187722881, 0.03740192791675063 ], [ 0.0032325051877228404, 0.03128003868021361, -0.0007399074796736781 ], [ 0.03740192791675063, -0.0007399074796736781, 0.0148846783918935 ] ]
false
0
indirect
2.3396
null
null
7.650418
4.571081
null
CO_7754346610929905665998409
7754346610929905665998409357488084411011852834481483242958584767077270392766432116599680035949734998576666417240774161060247057637682808904075738195917135
2131164462996897540410486594090559710476874129883377112305054875215959938267378787760058489187413194474224122512802160518559758604231026219594498350264086
[ [ 5.422005449273185, 0.009343538553507879, 0.004015436444803988 ], [ -1.4856057245986234, -4.295679806401057, -0.0059570121591482 ], [ -0.09660861343256472, -2.1633040679532782, -4.4384517400837185 ] ]
[ [ 0.05750329953959415, 0.05637603661660332, 0.03477000336907875 ], [ 2.058583440640013, -4.9317960770436375, -1.4417332028142955 ], [ 0.027344534322963722, -4.2766927948159745, -4.15653080924643 ], [ 0.5457078493500779, -4.439457132968526, -3.817603422692238 ] ]
[ true, true, true ]
H2Te2
HTe
AB
[ "H", "Te" ]
[ 0.5, 0.5 ]
[ 52, 52, 1, 1 ]
4
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__triclinic__TeH__1__739629" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/9273/MD_9516973301562984255789273.json
null
{"crystal_system": "triclinic", "jid": "JQE-871573", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Te_H_kspace/rand_str_vnscf_TeTeHH_4'", "spacegroup_number": 1, "spacegroup_symbol": "P1", "hash": "951697330156298425578927357250026297908297448442961634463162283675031177980116069742422684363013934073550504136809116904573894819923824157852114792500538", "id": "MD_9516973301562984255789273"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002537319383987399373998
10025373193839873993739982494162825017536118648882930942514709168043281679237613955611668412788917125013408534762876272412761532840793850487504886190723878
2025-04-16T20:19:02
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-113.987999
[ [ 0, 0, 0.9951633852015082 ], [ 0, 0, 2.6776871171312058 ], [ 0, 0, -3.672850502332715 ] ]
[ [ -0.003326058172040052, 0, 0 ], [ 0, -0.003326058172040052, 0 ], [ 0, 0, 0.04932838691511203 ] ]
false
0
indirect
10.8846
null
null
3.672851
2.448567
null
CO_1214588225778414831366284
12145882257784148313662843085941485622499268085767712403894078438220980724625557498872094233045124014721395508187546051628281123112602414334028198885682564
3984098092559138237510939906045910320737946458116547193358144423870450440649308758083646127817404904313871220014233352747353474414420662308904062442266511
[ [ 5.29177249, 0, 0 ], [ 0, 5.29177249, 0 ], [ 0, 0, 9.9485322812 ] ]
[ [ 0, 0, 0 ], [ 0, 0, -2.273609588340298 ], [ 0, 0, 2.2719951208298395 ] ]
[ true, true, true ]
SeTeW
SeTeW
ABC
[ "Se", "Te", "W" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 52, 74, 34 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__TeWSe__99__711876" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7410/MD_1150925711022980034117410.json
null
{"crystal_system": "tetragonal", "jid": "JQE-773085", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Se_Te_W_kspace/abc_line.in_vnscf_coords-small2_2'", "spacegroup_number": 99, "spacegroup_symbol": "P4mm", "hash": "11509257110229800341174106105425901572872738625243236458423831224841781743397544082418686115067381056140776587217454168221081638321443419112131128730695342", "id": "MD_1150925711022980034117410"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002545030981624611596007
10025450309816246115960073319277148229911099292322224248330094520050391117924825793043414141942858827266719673798994897270551210924714769007616900443213990
2025-04-16T16:10:07
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-707.712111
[ [ 0, 0, -0.0000013837791153346413 ], [ 0, 0, 0.0000013837791153346413 ], [ -1.1614980927337747e-19, -0.018494752272718518, -0.0000013913660663486217 ], [ -0.01601692530487421, 0.009247376136359259, -0.0000013913660663486217 ], [ 0.01601692530487421, 0.009247376136359259, -0.0000013913660663486217 ], [ 2.3229961854675495e-19, 0.018494752272718518, 0.0000013913660663486217 ], [ 0.01601692530487421, -0.009247376136359259, 0.0000013913660663486217 ], [ -0.01601692530487421, -0.009247376136359259, 0.0000013913660663486217 ] ]
[ [ -0.06559416083064523, 0, 0 ], [ 0, -0.06559416083064527, 1.3627864905454509e-31 ], [ 0, 5.4511459621818035e-31, -0.0692747970721459 ] ]
false
0
indirect
0.4984
null
null
0.018495
0.013871
null
CO_1212726535031682609304109
12127265350316826093041097728076538438886945583806137296339440589575220719976013363458704252617375038083842238020920576703574425551488669117991784623258225
7771449502034189229225658788976477832225722358808981075268111233356025261864802078870864758788393624778190776015250647387094806237272327855712175371570039
[ [ 5.453880674274312, 0, 0 ], [ -2.726940337137156, 4.723199213130557, 0 ], [ 0, 0, 4.358163659425277 ] ]
[ [ 2.726940337137156, 1.5743997377101857, 3.2686227445689573 ], [ 0, 3.148799475420372, 1.0895409148563195 ], [ 2.726940337137156, 3.14211024316671, 1.0895409148563195 ], [ 4.08461746064225, 0.7905444849819234, 1.0895409148563195 ], [ 1.3692632136320626, 0.7905444849819234, 1.0895409148563195 ], [ 0, 1.5810889699638462, 3.2686227445689573 ], [ -1.3576771235050935, 3.9326547281486337, 3.2686227445689573 ], [ 1.3576771235050935, 3.9326547281486337, 3.2686227445689573 ] ]
[ true, true, true ]
Rh6Ru2
Rh3Ru
A3B
[ "Rh", "Ru" ]
[ 0.75, 0.25 ]
[ 44, 44, 45, 45, 45, 45, 45, 45 ]
8
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__RuRh3__194__671567" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/1972/MD_7658889141283232243691972.json
null
{"crystal_system": "hexagonal", "jid": "JQE-872961", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/TEST_BIN/POSCAR_JVASP-39449'", "spacegroup_number": 194, "spacegroup_symbol": "P6_3/mmc", "hash": "7658889141283232243691972217441435468148923486860635440393684580449300065170861828643872784356930862213060582235259518581176177801040207277197934475434430", "id": "MD_7658889141283232243691972"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002596743139200246195535
10025967431392002461955353751162480901434112917521987586904033684704760832136343080187543132634417318700626145048134542408589173052386503736039344194442793
2025-04-17T18:37:27
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-251.601902
[ [ 0.02083405797976662, 0.02083405797976662, -0.02083405797976662 ], [ 0.02083405797976662, -0.02083405797976662, 0.02083405797976662 ], [ -0.02083405797976662, 0.02083405797976662, 0.02083405797976662 ], [ -0.02083405797976662, -0.02083405797976662, -0.02083405797976662 ], [ -4.780613687513941e-30, 4.780613687513941e-30, 4.780613687513941e-30 ], [ 0, 0, 0 ] ]
[ [ -0.009180071328657977, 4.355173606679489e-18, 3.733005948582419e-18 ], [ 4.355173606679489e-18, -0.009180071328657977, 0 ], [ 4.355173606679489e-18, 3.11083829048535e-18, -0.009180071328657977 ] ]
false
0
indirect
1.8426
null
null
0.036086
0.024057
null
CO_9332894024529675444871550
9332894024529675444871550690598598966755119843441419076535728125623360067613126323806341425243529766237489794172423076940016230577861834180413867573587073
1790513186712939614637636283247172239346817169387904534610218503377384500414128074742787130407983683921327920213877311215384423364033942947627788958618182
[ [ 0, 4.853850236119476, 4.853850236119476 ], [ 4.853850236119476, 0, 4.853850236119476 ], [ 4.853850236119476, 4.853850236119476, 0 ] ]
[ [ 6.071206475740167, 6.071206475740167, 3.6364939964987872 ], [ 6.071206475740167, 3.6364939964987872, 6.071206475740167 ], [ 3.6364939964987872, 6.071206475740167, 6.071206475740167 ], [ 3.6364939964987872, 3.6364939964987872, 3.6364939964987872 ], [ 7.280775354179216, 7.280775354179216, 7.280775354179216 ], [ 0, 0, 0 ] ]
[ true, true, true ]
Ba4PdS
Ba4PdS
A4BC
[ "Ba", "Pd", "S" ]
[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]
[ 56, 56, 56, 56, 46, 16 ]
6
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__Ba4PdS__216__277891" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7440/MD_3268934599012393912527440.json
null
{"crystal_system": "cubic", "jid": "JQE-168124", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ba_Pd_S_kspace/POSCAR_JVASP-64027_vnscf_8'", "spacegroup_number": 216, "spacegroup_symbol": "F-43m", "hash": "3268934599012393912527440780189295621406242129656518288586740088311540739522702745026307930011017141082795173171410417915440677987851598020546483831269765", "id": "MD_3268934599012393912527440"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002513187732311616797994
10025131877323116167979948533871566325525587438754372982090808642722506769514075110689984399247117685865535647504081553440311708268495793091348939227847848
2025-04-16T15:23:10
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-632.78866
[ [ 0, 0, 0 ], [ 0, 0, 0.3205701487558942 ], [ 0, 0, -0.3205701487558942 ] ]
[ [ 0.20429168457840277, 0, 1.4426425468653674e-12 ], [ 0, 0.20636337427253507, 1.457265975501281e-12 ], [ 1.4426425468653674e-12, 1.457265975501281e-12, 0.2036136988683097 ] ]
false
0
indirect
-0.1545
null
null
0.32057
0.213713
null
CO_1964850624275282084516384
196485062427528208451638459786004196609411013018672022101071884126860543685508113221454646282325937424950515020720992712055487313069692930414718401779156
5582244028471216783123467676150348203459999632899414420638721794323289200567749943431637675969464528585104310961185023292683672962837575291309650829548545
[ [ 2.500299821802799, 0, 0 ], [ 0, 3.3353379992618777, 0 ], [ -1.2501499109278584, -1.6676689996573977, 3.746847474074565 ] ]
[ [ 1.2501499108928702, 1.6676689996224097, 1.2078336678132937 ], [ -1.792961508597132e-11, -1.792961508597132e-11, 2.539013806261272 ], [ 0, 0, 0 ] ]
[ true, true, true ]
NiZn2
NiZn2
A2B
[ "Ni", "Zn" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 30, 30, 28 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__orthorhombic__Zn2Ni__71__605179" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/4155/MD_4564291271895784028304155.json
null
{"crystal_system": "orthorhombic", "jid": "JQE-671323", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ni_Zn_kspace/POSCAR_ab2_71_vnscf_vol_1'", "spacegroup_number": 71, "spacegroup_symbol": "Immm", "hash": "4564291271895784028304155633032303361694642204272019170287829986373367463673733157564798006086988828041368097454323742446562254769685042246345371487250741", "id": "MD_4564291271895784028304155"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002538552606621544730885
10025385526066215447308857629194624072007117364248547517231183722760161568472183304960266189737684794890819590564074576105295491995450617848960476510866484
2025-04-16T17:41:42
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-151.093332
[ [ -16.330691569433096, 0, -17.81447482479264 ], [ 0.7331420227682945, 0, 17.16929090425822 ], [ 15.597549546664796, 0, 0.6451839205344176 ] ]
[ [ 0.11062753339077447, 0, 0.004573191715207402 ], [ 0, -0.007508255231325685, 0 ], [ 0.004573191715207402, 0, 0.10668010365442707 ] ]
false
0
indirect
11.9712
null
null
24.167064
18.98763
null
CO_7064831316906305271081747
7064831316906305271081747102109430501170863001998635156251703719817304620373081700394272251600576730480949161713234818719721921586206579828093996363678700
6186996937398176589719580146100732461364315849583723018612404926032256056348892217751957600972466293207002309248831916412211377849722668735275106225913868
[ [ 8.466835984, 0, 0 ], [ 0, 4.233417992, 0 ], [ 0, 0, 8.466835984 ] ]
[ [ 0, 0, 1.8939580013238109 ], [ 0, 0, 0 ], [ 2.1627989766230793, 0, 0 ] ]
[ true, true, true ]
FeTe2
FeTe2
A2B
[ "Fe", "Te" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 26, 52, 52 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__monoclinic__FeTe2__6__470815" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/8022/MD_2130433978843407040008022.json
null
{"crystal_system": "monoclinic", "jid": "JQE-461352", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Fe_Te_kspace/dimer.in_vnscf_coords_min_tri_2'", "spacegroup_number": 6, "spacegroup_symbol": "Pm", "hash": "2130433978843407040008022159892957186684632245083319686893141913646922658936661145237979943929706511234289858977206220555588787759217554735840403814953517", "id": "MD_2130433978843407040008022"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002512961729083764320265
10025129617290837643202654435039401708147641773054124314060548105608845035727874548087138297510701426899136945916654371416683156159662777744102028431703568
2025-04-16T16:04:01
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-62.492865
[ [ 0, 0, 0 ] ]
[ [ 0.5514710525056635, 7.963746023642494e-17, 2.3891238070927474e-16 ], [ 0, 0.5514710525056635, 3.1854984094569976e-16 ], [ 1.5927492047284988e-16, 2.3891238070927474e-16, 0.5514710525056635 ] ]
false
0
indirect
1.7932
null
null
0
0
null
CO_4580414052890137153345741
4580414052890137153345741803616935545993035420322439420707902912411191988343857256193816551875280089015156845568720292968220190117385581278280150557080822
10531847568696106207285850196080925701873018552524196952370332599106963073120494148071263325792681576772174169074650233237640743814941745332648840409971821
[ [ 1.796515450080139, 1.796515450080139, 0 ], [ 1.796515450080139, 0, 1.796515450080139 ], [ 0, 1.796515450080139, 1.796515450080139 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
Mg
Mg
A
[ "Mg" ]
[ 1 ]
[ 12 ]
1
1
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__Mg__225__340483" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/3436/MD_5173115704453043398833436.json
null
{"crystal_system": "cubic", "jid": "JQE-9062", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Mg_kspace/fcc.in.up_vnscf_vol-dense_1'", "spacegroup_number": 225, "spacegroup_symbol": "Fm-3m", "hash": "51731157044530433988334366000695123375727327328050689014157533846168328480282934020168555797784189173425837603155036124749660572644181040998331324979022", "id": "MD_5173115704453043398833436"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002517327209483422592365
10025173272094834225923659480725689253492595223812290287164387059321393971480310153405049672699703928792498574016314829517789494037279084426753530376475137
2025-04-16T18:06:12
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-310.695995
[ [ -0.0027347940834119657, 0.0027347940834119683, 0.0027347940834119657 ], [ 0.023578025579583627, -0.023578025579583647, -0.023578025579583627 ], [ -0.020843231496171663, 0.020843231496171677, 0.020843231496171663 ] ]
[ [ 0.000334227287946875, 0.0007774603846707394, 0.0007774603846707382 ], [ 0.000777460384670739, 0.00033422728794687515, -0.0007774603846707394 ], [ 0.0007774603846707382, -0.000777460384670739, 0.00033422728794687515 ] ]
false
0
indirect
-0.1521
null
null
0.040838
0.027226
null
CO_1193837916352130214932604
1193837916352130214932604463892341869329812826944018896846350754905291382402272452340752486647318953510120741284689481353475043972140763623135131184812356
7660139883113914180980683039128550184543141809748006087255008233710204294268141659862848753679070518220234057401811459350060119550277354482752772662940767
[ [ 1.6925697149375907, 1.6925697149375896, 3.116640505211953e-21 ], [ 1.6925697149375907, -2.8274540693274004e-18, 1.6925697149375907 ], [ 0.10317680489626206, 4.974532339916509, 4.97453233991651 ] ]
[ [ 0.004816912483158193, -0.004816912483158193, -0.004816912483158193 ], [ 0.06355859658958737, 1.6290111183480034, 1.6290111183480038 ], [ 0.03480129582352701, 3.3503381340516523, 3.3503381340516527 ] ]
[ true, true, true ]
BeFeNi
BeFeNi
ABC
[ "Be", "Fe", "Ni" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 4, 26, 28 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__trigonal__BeFeNi__156__31513" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/3173/MD_1098389462448359983283173.json
null
{"crystal_system": "trigonal", "jid": "JQE-210391", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Be_Fe_Ni_kspace/fcc_tern.in_vnscf_vol-mid_3'", "spacegroup_number": 156, "spacegroup_symbol": "P3m1", "hash": "10983894624483599832831738824390164913763245424886026585123520380329885046619917169661231865135622106569487575691474883836155695801814172527898429439953652", "id": "MD_1098389462448359983283173"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002531746991606583848360
1002531746991606583848360883536354972534629311487867270040273097010493173792806298172817659254875570988246485360328874071923558718443524309307185803095982
2025-04-16T18:29:46
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-292.171521
[ [ -3.2510996941016406e-46, -9.368051353419406e-29, -1.3105609399256437e-94 ], [ 0, 0, 0 ], [ -2.167399796067759e-46, -6.245367568946271e-29, -8.737072932837623e-95 ] ]
[ [ -0.10814859952273702, -3.7532018726344097e-19, 6.97760327677637e-32 ], [ -5.0042691635125475e-19, -0.10814859952273684, -4.0285211301452495e-32 ], [ 6.97760327677637e-32, -4.0285211301452495e-32, -0.07222524620986208 ] ]
false
0
indirect
0.423
null
null
0
0
null
CO_1261224324479366797372138
12612243244793667973721388989117342924635825785358680940061508544003791940715781990279730300966049701955429022338646303697893430290549220411102112461487620
12901544054474336329850710325460102474573435659145736697609477456036578489805975594032052272974696001686491089973837005253444369517922258703805105855201904
[ [ 4.12062605857242, -1.430026972860498e-17, 1.107816758279368e-65 ], [ -2.0603130292862106, 3.5685668462198636, -2.3947983070952445e-48 ], [ -1.1225617064508961e-48, 0, 2.784731262217982 ] ]
[ [ 6.521280649019597e-66, 1.1295189414517695e-65, -7.579989854151249e-114 ], [ 2.06031302928621, 1.1895222820732874, 1.3923656311089911 ], [ -5.612808532254484e-49, 2.379044564146575, 1.3923656311089911 ] ]
[ true, true, true ]
BeGeNi
BeGeNi
ABC
[ "Be", "Ge", "Ni" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 4, 28, 32 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__BeNiGe__187__483865" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/3961/MD_9610392052310778082683961.json
null
{"crystal_system": "hexagonal", "jid": "JQE-216075", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Be_Ge_Ni_kspace/POSCAR_mgb2_1_vnscf_vol-mid_4'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "9610392052310778082683961004297191493640325626092599549167866969963351435622815543928546639697471252527381558966554515152700164477456991552701521835117498", "id": "MD_9610392052310778082683961"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002597408772539823303439
10025974087725398233034394242012860545716381173337374862488845364088557301278273248132530696592054049663860762036910850327089656813341319835689716903326856
2025-04-17T17:45:49
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-248.12701
[ [ -7.648981900022306e-29, 7.648981900022306e-29, 7.648981900022306e-29 ], [ 3.059592760008922e-28, -3.059592760008922e-28, -3.059592760008922e-28 ], [ 0, 0, 0 ] ]
[ [ -0.18281357884623656, 1.9909365059106226e-17, -1.7918428553195613e-16 ], [ 1.9909365059106226e-17, -0.18281357884623656, 0 ], [ -1.3936555541374364e-16, -3.981873011821247e-17, -0.1828135788462365 ] ]
false
0
indirect
0.8022
null
null
0
0
null
CO_1063160409212240425512218
10631604092122404255122183659302660234506135409351929920760191380169472798587663521805875695570952726833539765521592061754705592359484476044425902691345994
9523705553759824602184382947823364946996138657321870515895454199876490043529313139561595800750028880164448462232988503047715167923983947555231686428839344
[ [ 0, 2.6912213447854216, 2.6912213447854216 ], [ 2.691221344785421, -2.5916376683540737e-19, 2.6912213447854216 ], [ 2.6912213447854216, 2.6912213447854216, 0 ] ]
[ [ 1.3456106723927108, 1.3456106723927108, 1.3456106723927108 ], [ 4.036832017178133, 4.036832017178133, 4.036832017178131 ], [ -3.407289946432633e-64, -3.407289946432633e-64, 0 ] ]
[ true, true, true ]
CNiTa
CNiTa
ABC
[ "C", "Ni", "Ta" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 73, 28, 6 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__TaNiC__216__418175" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/9225/MD_5279585641727617489599225.json
null
{"crystal_system": "cubic", "jid": "JQE-297635", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/C_Ni_Ta_kspace/POSCAR_hh1_vnscf_vol-mid_4'", "spacegroup_number": 216, "spacegroup_symbol": "F-43m", "hash": "5279585641727617489599225065970717153314599061294847248665870653607033449452322895214645830431218749294555926894548652742909889485628253842778986340517986", "id": "MD_5279585641727617489599225"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002509210708686997383215
10025092107086869973832158224270553878255977427514249318085873999021936457781433522340972688638676046712282791952337140581744660656743368282491574030234691
2025-04-17T18:37:27
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-97.096736
[ [ 3.357316569773639e-49, 1.5613418922365703e-29, 0 ], [ -3.357316569773639e-49, -1.5613418922365703e-29, 0 ] ]
[ [ -0.00007519950532085411, 1.9441122318343335e-20, -1.3892376685149808e-53 ], [ 1.4579898490396614e-20, -0.00007519950532085428, -6.460740073348957e-34 ], [ 1.3892376685149808e-53, 6.460740073348957e-34, -0.018485923343894227 ] ]
false
0
indirect
1.1186
null
null
0
0
null
CO_4900118994269531174691222
4900118994269531174691222291918369224600047965492869478061407665154638394876795630252482376401056586833166930882396346823684084543782369944318844361786340
4433302203999765140833457756279205437914456857209667775886145363354881102964886096411742224827654229182220798970354551475134320186154226107427698084615734
[ [ 3.214827442357541, -6.912767469352333e-20, 0 ], [ -1.6074137211787694, 2.7841222338649807, 0 ], [ 0, 0, 4.233417991999997 ] ]
[ [ 0, 0, 0 ], [ 3.5691754467021457e-16, 1.8560814892433204, 0 ] ]
[ true, true, true ]
NTc
NTc
AB
[ "N", "Tc" ]
[ 0.5, 0.5 ]
[ 43, 7 ]
2
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__TcN__187__738176" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/1567/MD_1749067889936268767111567.json
null
{"crystal_system": "hexagonal", "jid": "JQE-806003", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Tc_N_kspace/hbn.in_vnscf_2D-mid_5'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "1749067889936268767111567254375403336671847926002579239317381426178412780009033351058467404033313905396641553117973976274391660031797262568876001705747477", "id": "MD_1749067889936268767111567"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002523168585744571840674
10025231685857445718406745998791902285757705959435201653753828015977005013947846909347807594630474545071106654940202515085772534334444063828174062173756794
2025-04-16T21:14:40
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-469.78139
[ [ 0, 0, 0 ], [ -0.1162792528211075, 0.11520793849663183, 0.11520793849663183 ], [ 0.1162792528211075, -0.11520793849663183, -0.11520793849663183 ] ]
[ [ -0.17330083527306084, -0.0004391005657192507, -0.0004391005657192507 ], [ -0.0004391005657173593, -0.17367675803672714, 0.00039105872685735627 ], [ -0.0004391005657172897, 0.0003910587268573761, -0.17367675803672714 ] ]
false
0
indirect
0.5529
null
null
0.200166
0.133444
null
CO_7871119861902586668266775
7871119861902586668266775318862498933906567326503609546015449091706243698077349069533528956383925582880447040759516009903453654737986601811121571864601102
3110692083299884641268464147664944400305195132058369259998795921010020927315500058432928212020397818624546095107927433016030938056392822933198728818313399
[ [ 1.801239009503012, 1.793766113440118, -0.0038120339369504008 ], [ 1.801239009503012, -0.0038120339369504008, 1.793766113440118 ], [ 0.02413976162454349, 5.390462029185649, 5.390462029185649 ] ]
[ [ -0.007641796779910356, 1.8127779245832436, 1.8127779245832436 ], [ 0.03178155840445385, 3.577684104602405, 3.577684104602405 ], [ 0, 0, 0 ] ]
[ true, true, true ]
Co2Ni
Co2Ni
A2B
[ "Co", "Ni" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 27, 27, 28 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__trigonal__Co2Ni__164__220052" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/8527/MD_3990664488684164675828527.json
null
{"crystal_system": "trigonal", "jid": "JQE-368277", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Co_Ni_kspace/fcc_21.in_vnscf_vol_3'", "spacegroup_number": 164, "spacegroup_symbol": "P-3m1", "hash": "399066448868416467582852782993174230418909683995375491445982378390965844912605895771301285582347307161259507363570679014447377690958728463329195364626981", "id": "MD_3990664488684164675828527"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002533448957757985149907
10025334489577579851499071266135566861303204115250274471462058146185219725570754491030173606405297726588931902775236437865248665179531224832318315172422962
2025-04-17T17:35:57
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-162.678584
[ [ 2.7043234853394673e-29, -1.125900824796911e-44, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.001400758343000483, 6.222031422440421e-19, -1.084866925791629e-50 ], [ 6.222149702930329e-19, -0.0014007583430004865, 2.2734120274366885e-51 ], [ -7.75853121236841e-32, 4.479390083977024e-32, 0.011697652677504432 ] ]
false
0
indirect
-0.7635
null
null
0
0
null
CO_4049664410936132808438572
404966441093613280843857209833502347834258171425364560401669067371319720473596851150090285358380142744248721368285246655091477415832156990531045153460954
4506895250173232977819983232290060588454112883340854173509615671661512993651847875734441651461292377090900118359554989397991930582741921383988164512707531
[ [ 5.187471110423711, 1.3140952414573453e-19, 4.81097874193241e-48 ], [ -2.5937355552118535, 4.4924817630247995, -3.278592920428012e-48 ], [ 0, 0, 3.1528444043190444 ] ]
[ [ 0, 0, 0 ], [ 2.593735555211856, 1.4974939210082667, 1.576422202159522 ], [ 5.759249866370232e-16, 2.9949878420165335, 1.576422202159522 ] ]
[ true, true, true ]
ClInSn
ClInSn
ABC
[ "Cl", "In", "Sn" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 49, 50, 17 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__InSnCl__187__53019" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/6252/MD_1074132758031899825156252.json
null
{"crystal_system": "hexagonal", "jid": "JQE-347421", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Cl_In_Sn_kspace/POSCAR_mgb2_2_vnscf_vol-mid_3'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "10741327580318998251562521119400261638306801161236496087653922710863076442440449815342342213386999554578441559325376319208041255912731274678984969531397320", "id": "MD_1074132758031899825156252"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002582772314275878712597
10025827723142758787125977473698417032604141866446117941604849712384378356210009818428361110931697809341864337903353886563824670107116351847231385048338739
2025-04-16T17:39:46
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-172.068919
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.17524791436080547, 0, 0 ], [ 0, 0.17524791436080547, 0 ], [ 0, 0, 0.2774211133484717 ] ]
false
0
indirect
1.2664
null
null
0
0
null
CO_4028106953897880333190888
4028106953897880333190888948790549326287227606918367426761312079601026070803586876234603283888109666677441030158950625248095948780757331811207582167182070
3625575013508858971347187084894671030706140345028346556665831931954140416301703906898064228657348213822593734643810125960942760361192758451836496330145729
[ [ 2.209345540773109, 0, 0 ], [ 0, 2.209345540773109, 0 ], [ 0, 0, 2.8706034924554524 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 1.4353017462277262 ] ]
[ true, true, true ]
HNi
HNi
AB
[ "H", "Ni" ]
[ 0.5, 0.5 ]
[ 28, 1 ]
2
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__NiH__123__537965" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/3366/MD_4188228825839149697333366.json
null
{"crystal_system": "tetragonal", "jid": "JQE-664133", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ni_H_kspace/h1_atom.in_vnscf_vol_1'", "spacegroup_number": 123, "spacegroup_symbol": "P4/mmm", "hash": "4188228825839149697333366667132077118278580279671536109189745753758542360349481928136455503552346450834452806408023049504083181227515636220220936486196421", "id": "MD_4188228825839149697333366"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002529358204669958040024
10025293582046699580400247708017911952863074711675263640938911401539469638122202984645897831757634799925313090151756862567432423466142903420695629140056916
2025-04-16T16:25:26
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-34.414655
[ [ -6.993870883165689e-7, 0.5675547325104249, 1.485059971849549 ], [ 6.993870883165689e-7, -0.5675547325104249, -1.485059971849549 ], [ -0.0000857980242653389, -0.5839652700392759, -1.5280150605411331 ], [ 0.0000857980242653389, 0.5839652700392759, 1.5280150605411331 ] ]
[ [ -0.0019319877272958984, -1.2418023096408969e-8, -2.0003930898188284e-8 ], [ -1.2418023100141995e-8, -0.006882001183527472, -0.013629806168570114 ], [ -2.0003930899432605e-8, -0.013629806168570194, -0.03733733298256903 ] ]
false
5.022
indirect
-1.748
null
null
1.635801
1.61281
null
CO_9581461135944888489563513
9581461135944888489563513802225154165445649890020088290562276125230623343594664447218929950039798237304676148188551265217618842393054052099461829104147461
10835533826273767689183556249445712651940448211895424859525753292906602178951622130054274898187596401242364507573555450789337789148746644859811748362892773
[ [ 4.314695457689881, 1.477992056457e-7, 2.6405944725099985e-7 ], [ 4.339253441800001e-8, 4.0042668438879705, -1.5306576560738216 ], [ 3.9852338622189997e-7, 0.0542592538387571, 6.14540884921263 ] ]
[ [ 1.0786741213522404, 0.9912602536389636, 2.5934454996311422 ], [ 3.2360217782535607, 3.067265991886969, 2.021305957567113 ], [ 1.0786743172258046, 1.4789017100461368, 3.8693609712003685 ], [ 3.2360215823799963, 2.5796245354797964, 0.7453904859978875 ] ]
[ true, true, true ]
H2Cl2
ClH
AB
[ "Cl", "H" ]
[ 0.5, 0.5 ]
[ 1, 1, 17, 17 ]
4
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__orthorhombic__HCl__63__481394" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/6255/MD_1058736270036587907016255.json
null
{"crystal_system": "orthorhombic", "jid": "JQE-16493", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/HCl/POSCAR_ges_vnscf_vol_3'", "spacegroup_number": 63, "spacegroup_symbol": "Cmcm", "hash": "10587362700365879070162550673734010335012725361723796730271151660369798319805065992961760368807686650444481862222596036019952098330473588560131515330719809", "id": "MD_1058736270036587907016255"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002542096194823030429273
10025420961948230304292739937511173746944555013679469085020070601085809591588566993028327369829359402289941489322192041996095261834652615077938090029739394
2025-04-16T17:48:35
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-117.059141
[ [ -0.1396069845873438, 0, -3.325894735918456 ], [ -0.1396069845873438, 0, 3.325894735918456 ], [ 0.2792139691746877, 0, 0 ] ]
[ [ -0.007413766422008957, 0, 0 ], [ 0, -0.005064937649084291, 0 ], [ 0, 0, 0.02633271058131755 ] ]
false
0
indirect
6.4092
null
null
3.328824
2.312287
null
CO_1176405122791568356831305
11764051227915683568313056340180455849980246040246495642144423007283853775393529787717132532873292973283222452665292006173728983335396827276523560083153087
10553508811475821450104267469658958652984006231572246280384687324427583291955612646037560438811358136606279241558557423262587178052233007488772413726353316
[ [ 7.189823084254289, 0, 0 ], [ 0, 6.430773265037552, 0 ], [ 0, 0, 7.0639791592422645 ] ]
[ [ 0, 0, 5.651183327393811 ], [ 0, 0, 1.4127958318484528 ], [ 2.8759292337017155, 0, 0 ] ]
[ true, true, true ]
Ba2Sc
Ba2Sc
A2B
[ "Ba", "Sc" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 56, 56, 21 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__orthorhombic__Ba2Sc__25__769242" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/8593/MD_9761987042763385646918593.json
null
{"crystal_system": "orthorhombic", "jid": "JQE-760078", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Sc_Ba_kspace/trimer.in.ba2_vnscf_coords_trimer_ab_4'", "spacegroup_number": 25, "spacegroup_symbol": "Pmm2", "hash": "9761987042763385646918593307608462590988129878346021423508049150295436610749071527303748165472143786725525025043682761671831995008098336821465413562528632", "id": "MD_9761987042763385646918593"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002547392068911467067441
10025473920689114670674417465177207795578102198785705899206178633670589518635574256754940526542437464695812648048043835903890576005377559561708476836456844
2025-04-16T16:26:23
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-222.074264
[ [ 0, 0, 0 ], [ -4.780613687513941e-30, -4.780613687513941e-30, -4.780613687513941e-30 ], [ 4.780613687513941e-30, -4.780613687513941e-30, -4.780613687513941e-30 ] ]
[ [ -0.16223534230693992, 2.9864047588659354e-17, 3.981873011821247e-17 ], [ 2.9864047588659354e-17, -0.16223534230693992, 3.981873011821247e-17 ], [ 2.9864047588659354e-17, 4.9773412647765587e-17, -0.16223534230693992 ] ]
false
0
indirect
1.8756
null
null
0
0
null
CO_3943385759462600592514997
3943385759462600592514997655426105286332869237903050465291190617506389271208511594613187736796241972244535406422465681708511152087610670963666352798812708
2073200462425169343849034182763514772753026339881529383553001787908267123885586969177742609777279469509979537506269553284108731292143125833809114044261945
[ [ 0, 3.0098273181933832, 3.0098273181933832 ], [ 3.0098273181933832, -1.5452790743856562e-21, 3.0098273181933832 ], [ 3.0098273181933832, 3.0098273181933832, 0 ] ]
[ [ 4.514740977290075, 4.514740977290075, 4.514740977290075 ], [ 1.5049136590966918, 1.5049136590966918, 1.5049136590966918 ], [ 0, -2.381668266911983e-66, -2.381668266911983e-66 ] ]
[ true, true, true ]
BeCoNb
BeCoNb
ABC
[ "Be", "Co", "Nb" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 4, 41, 27 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__BeNbCo__216__156118" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7993/MD_2723236721627679308517993.json
null
{"crystal_system": "cubic", "jid": "JQE-201026", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Be_Co_Nb_kspace/POSCAR_hh2_vnscf_vol-mid_5'", "spacegroup_number": 216, "spacegroup_symbol": "F-43m", "hash": "2723236721627679308517993920756906855408774529918379534654065694094753925957740918355565220819198753948519377728695143080815181043781481296855657986970979", "id": "MD_2723236721627679308517993"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002527257021495038998895
10025272570214950389988951201129029504621234414274577907612051518195595005793378508606185904738221233275118633749119988142821959867954886106367561267149639
2025-04-16T17:20:39
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-257.729157
[ [ 0, 0, 0 ], [ 0, 0, -3.9551306464732057 ], [ 0, 0, 3.9551306464732057 ], [ 0, 0, 0 ] ]
[ [ 0.3660874560815088, 0, 0 ], [ 0, 0.3660874560815088, 0 ], [ 0, 0, 0.4049388745011385 ] ]
false
0
indirect
2.468
null
null
3.955131
1.977565
null
CO_8145787212538808812165654
8145787212538808812165654538430398204178462099324770210730516003296671026368551000543002178701987529638781853447269932528132897884333496069024807803365952
11169406067893268154627027596736690426232270256707115648121935977060271764835975077186500203073591634331536813939416355723631174854834088867870142070793115
[ [ 2.9231640756672492, 0, 0 ], [ 0, 2.9231640756672492, 0 ], [ 0, 0, 6.068415873962825 ] ]
[ [ 0, 0, 4.928155780368596 ], [ 0, 0, 1.140260093594231 ], [ 1.4615820378336248, 1.4615820378336248, 3.0342079369814137 ], [ 1.4615820378336248, 1.4615820378336248, 0 ] ]
[ true, true, true ]
Mg2RhSc
Mg2RhSc
A2BC
[ "Mg", "Rh", "Sc" ]
[ 0.5, 0.25, 0.25 ]
[ 12, 12, 21, 45 ]
4
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__Mg2ScRh__123__440733" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/6537/MD_1227053410285737102336537.json
null
{"crystal_system": "tetragonal", "jid": "JQE-596482", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Mg_Rh_Sc_kspace/POSCAR_JVASP-66732_vnscf_4'", "spacegroup_number": 123, "spacegroup_symbol": "P4/mmm", "hash": "12270534102857371023365371822202460092156570395761892189864828872812754153555890436158776493897131245091250592255814071621179472359736608607479475252734890", "id": "MD_1227053410285737102336537"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002552565529548012424581
10025525655295480124245811568905183487676633097645144753230809760892553490629718409866851293105808960814432261622887964635403970371931175267491417733371884
2025-04-16T21:22:14
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-71.435248
[ [ -1.3521617426697334e-29, -4.5036032991876434e-45, 6.512948417313659e-78 ], [ 3.50088709648638e-47, -7.806709461182846e-30, -1.6862699449871913e-95 ], [ -1.3521617426697334e-29, 3.9033547305914215e-30, 6.512948417313659e-78 ] ]
[ [ 0.2211162575152098, 1.1846460349386415e-16, -2.3992848528114187e-32 ], [ 1.1813407454027303e-16, 0.22111625751521016, 6.926138778166331e-32 ], [ 4.7985697056228373e-32, 1.5662898849782072e-47, 0.18803298869550658 ] ]
false
0
indirect
-2.1468
null
null
0
0
null
CO_1199078690761119712291587
11990786907611197122915877737387492468675299078606621007482918007530718705322175655571989905253119263510704296083179497361797035938785287939611368449379264
469206184239055390092462088971393656046342488417937213041513543209220536465302429639956807966688780361421036044231230183056433911429565296017204164837626
[ [ 3.4332147246625837, 1.5396111753359853e-17, 1.354201423655049e-48 ], [ -1.716607362331293, 2.9732511682045923, -1.5150950588909545e-65 ], [ 1.6250417083860578e-48, 0, 3.373770353348818 ] ]
[ [ 1.0866774334591201e-65, 1.8821805261897444e-65, 8.572607573147255e-114 ], [ -1.334071912530881e-15, 1.9821674454697285, 1.6868851766744088 ], [ 1.7166073623312916, 0.9910837227348642, 1.6868851766744088 ] ]
[ true, true, true ]
BePZr
BePZr
ABC
[ "Be", "P", "Zr" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 40, 4, 15 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__ZrBeP__187__530286" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/4871/MD_4703956753677700987334871.json
null
{"crystal_system": "hexagonal", "jid": "JQE-246772", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Be_P_Zr_kspace/POSCAR_mgb2_3_vnscf_vol-mid_2'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "4703956753677700987334871524967426462526633768928296831580140642466777134593861371899186015216308530837418078497849003305867886309672636770324405207858199", "id": "MD_4703956753677700987334871"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002500993057355136273665
1002500993057355136273665755680625310502702023570840856770899158523885987773772195602192743607009433658722890648564592640065750863773923728085818685651545
2025-04-16T18:33:43
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-223.961878
[ [ 0, 0, 0 ], [ -0.006006826892151761, 0.0037133130890108805, 0.0037133130890108805 ], [ 0.006006826892151761, -0.0037133130890108805, -0.0037133130890108805 ] ]
[ [ 0.0003120102566982828, 0.000059691201761267315, 0.000059691201761267234 ], [ 0.0000596912017620237, 0.0004082058042074239, 0.00026008593285287645 ], [ 0.0000596912017620237, 0.00026008593285287645, 0.0004082058042074239 ] ]
false
0
indirect
0.4872
null
null
0.007979
0.005319
null
CO_8552101783380687177002581
8552101783380687177002581151759352153782839645509377436887179751946988117604820100067454374843554403335072326988102668935395763994425186131518811367031966
11412757086421774861139486722854043855894422453179093417267959635097998117317902015055241523950549531435237503769188958800937950774338879676855326803287710
[ [ 2.24216706226615, 2.420021185896393, 0.14047041306746236 ], [ 2.24216706226615, 0.14047041306746236, 2.420021185896393 ], [ 0.4746480446482673, 7.23424106929937, 7.23424106929937 ] ]
[ [ 0, 0, 0 ], [ -0.049472524930999344, 2.226425237669763, 2.226425237669763 ], [ 0.5241205695792667, 5.007815831629608, 5.007815831629608 ] ]
[ true, true, true ]
HfTl2
HfTl2
A2B
[ "Hf", "Tl" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 81, 81 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__monoclinic__HfTl2__12__647170" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/3139/MD_9221400010761486211333139.json
null
{"crystal_system": "monoclinic", "jid": "JQE-507736", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Hf_Tl_kspace/fcc_12.in_vnscf_vol_2'", "spacegroup_number": 12, "spacegroup_symbol": "C2/m", "hash": "9221400010761486211333139308928761305050972181713541555653090845935321930582636566972670018050494101307392562169981234462231072922561499087500123797294500", "id": "MD_9221400010761486211333139"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002542576613512633113016
10025425766135126331130166493771851501573763701341626797052167117326890930688480158863371836370690808072213214059091937910831684244648545932248377563452921
2025-04-16T20:48:21
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-167.09992
[ [ 0.643525581184844, 1.5571503785267995, 0.8771315021149314 ], [ -0.7555898761542326, -1.049286209347851, -0.9226854848004192 ], [ 0.11206429496938873, -0.5078641691789486, 0.04555398268548782 ] ]
[ [ 0.008528799676350042, 0.009582061764149413, 0.0063928339224348756 ], [ 0.009582061764149413, 0.026797478954384023, 0.015508968664726131 ], [ 0.0063928339224348756, 0.015508968664726131, 0.0031252445652339236 ] ]
false
0
indirect
2.2734
null
null
1.899527
1.336693
null
CO_9467389875136678936449667
9467389875136678936449667331702306898208146127970474034100849132643343101443088680591186919765325756329134477324762734780142759909370028797812448552139792
9992081347557428356586718128157611508984571910888333590822200120521735136106800587661541528822039001187800834925433048794185634564200532970609755529857817
[ [ 8.381309685902988, -0.27981577644075334, 0.6042016109970186 ], [ -3.994211182059636, -3.425167889236984, 0.09822423725698808 ], [ 1.8507624166575363, -0.7550997824556149, -2.8574491795526265 ] ]
[ [ -1.0020663799522365, -1.1661331902422163, -0.6811791676249194 ], [ 4.119547098230234, -1.5939470001827725, -1.9038326389712972 ], [ -0.014324263275787341, 0.6713127449358978, 0.23270137341176791 ] ]
[ true, true, true ]
RuSr2
RuSr2
A2B
[ "Ru", "Sr" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 38, 38, 44 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__triclinic__Sr2Ru__1__726218" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7191/MD_1024645951002846049927191.json
null
{"crystal_system": "triclinic", "jid": "JQE-789083", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Sr_Ru_kspace/rand_str_vnscf_RuSrSr_3'", "spacegroup_number": 1, "spacegroup_symbol": "P1", "hash": "10246459510028460499271917537519601472676595965388107041273341715039041405356106251543508347573202730827512792689726014311177497096505265762863028299408232", "id": "MD_1024645951002846049927191"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002568026478220117455289
10025680264782201174552892783637758802993037052975856518307167142635122941953469512918371448899231660633990211504171799075589733875111542203514050265070345
2025-04-16T18:43:26
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-135.103908
[ [ 0, 0, 3.1390720125916543e-31 ], [ 0, 0, -2.764520953558352e-23 ], [ 0, 0, 8.138242581995066e-23 ], [ 0, 0, 0 ] ]
[ [ -0.09445005482993217, 0, 6.291259811852275e-13 ], [ 0, -0.09445005482993217, 6.291259811852275e-13 ], [ 6.291259811852275e-13, 6.291259811852275e-13, -0.09045908435030141 ] ]
false
0
indirect
-0.2244
null
null
0
0
null
CO_9712632802501512801042272
9712632802501512801042272512491568270927510938060213172979875402735949223998662498256283023957214884095992380044806136498203074987537324750228808068328373
6762552832024892042136454108885733556274008052299877753143758238086461542613762656410546660193364586825656053268851803846394319078966257154367117892567415
[ [ 3.934600204176357, 0, 0 ], [ 0, 3.934600204176357, 0 ], [ -1.9673001020617196, -1.9673001020617196, 3.972274574286247 ] ]
[ [ 1.322945651177987e-11, 1.9673001021014078, 1.9861372871431235 ], [ 1.9673001021014078, 1.322945651177987e-11, 1.9861372871431235 ], [ 1.9673001020881784, 1.9673001020881784, 0 ], [ 0, 0, 0 ] ]
[ true, true, true ]
Al3Fe
Al3Fe
A3B
[ "Al", "Fe" ]
[ 0.75, 0.25 ]
[ 13, 13, 13, 26 ]
4
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__Al3Fe__139__34697" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/4939/MD_4884040463379928957984939.json
null
{"crystal_system": "tetragonal", "jid": "JQE-443449", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Fe_Al_kspace/POSCAR_bcc_13_vnscf_vol-mid_4'", "spacegroup_number": 139, "spacegroup_symbol": "I4/mmm", "hash": "4884040463379928957984939063178692679205019544832148816885093878226503895314177839389665274381398508158801530720950860246308523347944721154175885502098421", "id": "MD_4884040463379928957984939"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002597135556783397646947
10025971355567833976469478215950070548137471364419765047697494430889018498163695914956479607117265994613109811033410136871578644354460098614478560056926375
2025-04-16T20:43:32
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-265.986558
[ [ 0, 0, 5.651173611460079 ], [ 0, 0, 0.7912896766083197 ], [ 0, 0, -6.4424632880683985 ] ]
[ [ -0.005051046232941267, 0, 0 ], [ 0, -0.005051046232941267, 0 ], [ 0, 0, 0.04728074754035429 ] ]
false
0
indirect
11.8746
null
null
6.442463
4.294976
null
CO_1115690061922195667934249
11156900619221956679342494103729732865983935087873634464654290227071528805468873075436515256539171283548273185274527417415342609909674728394955591262934595
11805651371788836131948584224381405875170293150582987092513404384300225181331682525116452659175825977256792281943736103774765673092385384799505160910737262
[ [ 5.29177249, 0, 0 ], [ 0, 5.29177249, 0 ], [ 0, 0, 9.3135195824 ] ]
[ [ 0, 0, 2.460608878152912 ], [ 0, 0, 0 ], [ 0, 0, -1.7257560222879471 ] ]
[ true, true, true ]
CrLiNi
CrLiNi
ABC
[ "Cr", "Li", "Ni" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 3, 24, 28 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__LiCrNi__99__661278" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/5998/MD_7708325063471554179475998.json
null
{"crystal_system": "tetragonal", "jid": "JQE-383705", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Cr_Li_Ni_kspace/bac_line.in_vnscf_coords-small2_1'", "spacegroup_number": 99, "spacegroup_symbol": "P4mm", "hash": "7708325063471554179475998960381992602739120237335943296139790828245361419928004495099295881066777956719187419510021247180287961470235930061227692702524031", "id": "MD_7708325063471554179475998"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002569956480447802043672
10025699564804478020436722045906423455520330786128699758986461440807215872453604109055326620618097951795556926351487066454245930323821565019871710377661364
2025-04-16T18:54:22
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-255.287688
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.3739646776813285, -0.000006120753794699778, 0.000008809153402045147 ], [ 0.3739646776813285, 0.000006120753794699778, 0.000008809153402045147 ], [ 0.000006120753794699783, -0.3739646776813285, -0.000008809153402268152 ], [ -0.000006120753794699783, 0.3739646776813285, -0.000008809153401866742 ] ]
[ [ -0.10205380152900999, -2.9864047588659354e-17, 1.9909365059106152e-17 ], [ 2.9864047588659354e-17, -0.10205380152900999, -7.963746023642494e-17 ], [ 3.3683579486772143e-18, -7.963746023642494e-17, -0.08030464582619168 ] ]
false
0
indirect
1.8606
null
null
0.373965
0.24931
null
CO_1036910650385976585201701
10369106503859765852017010803604283732949232059238860745571039224115901909418650615425841941015023323711130654529775628374673492500490306827438551090926131
11074756284410591769888637686468153087072594609672399749525115438015442420244162900680510628780379145964579152665636475109562811537578632055397448146768940
[ [ 5.791079260051134, -5.001458497006226e-15, 0 ], [ 5.001458497006226e-15, 5.791079260051134, 0 ], [ -2.89553963002557, -2.895539630025567, 3.0745908176630907 ] ]
[ [ 0, 0, 0 ], [ 3.2146947659689923e-15, 2.895539630025567, 1.5372954088315447 ], [ 1.9833054894666926, 4.343311479122537, 0.7686447189180734 ], [ 3.80777377058445, 1.4477677809285938, 0.7686447189180734 ], [ -1.4477718490969713, -0.9122341405588794, 2.3059460987450184 ], [ 1.4477718490969724, 0.9122341405588773, 2.3059460987450184 ] ]
[ true, true, true ]
As4Cr2
As2Cr
A2B
[ "As", "Cr" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 24, 24, 33, 33, 33, 33 ]
6
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__CrAs2__122__584496" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/1866/MD_3770808193716375123451866.json
null
{"crystal_system": "tetragonal", "jid": "JQE-376158", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Cr_As_kspace/POSCAR_sis2_vnscf_vol_3'", "spacegroup_number": 122, "spacegroup_symbol": "I-42d", "hash": "3770808193716375123451866456091177148736807016305252932388092744449150084182658600957187148074974015785412652402826947808935054046384411312508231675081790", "id": "MD_3770808193716375123451866"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002587280126905338818226
10025872801269053388182263669777899887032200874427305842356158914728713425706680537044661445137929911884696702465044799553173263300544431119986150467207629
2025-04-16T21:13:01
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-102.56665
[ [ 0, 0, 0 ], [ -2.1956528993692766e-47, -3.1226837844731383e-29, 0 ], [ 0, 0, 0 ] ]
[ [ 0.14324542033232227, 7.9738180400291e-17, 0 ], [ 6.981707125869326e-17, 0.14324542033232232, 0 ], [ -6.4338006190689775e-34, 3.7145565193318514e-34, -0.00038628383030816853 ] ]
false
0.687
indirect
0.9978
null
null
0
0
null
CO_4229281738102555553707000
4229281738102555553707000517456616148489622429502021005866118022883493745753046932246271689325932153241582257522663677295311965382837798278911572344490047
3177295621802471427591209271263973540275743419791486178766212866978019780423501482217347913151914487456155833815857340162591794892796461242081340864955259
[ [ 4.620855389228715, -3.2490624197601815e-18, 0 ], [ -2.3104276946143596, 4.0017781542862965, 0 ], [ 0, 0, 5.29177249 ] ]
[ [ -2.0520720186339835e-15, 2.6678521028575313, 0 ], [ 2.3104276946143574, 1.3339260514287659, 0 ], [ 1.828235224657519e-66, 3.166596297293926e-66, 0 ] ]
[ true, true, true ]
AsNaSr
AsNaSr
ABC
[ "As", "Na", "Sr" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 11, 38, 33 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__NaSrAs__187__417587" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/1967/MD_1166445236046345404721967.json
null
{"crystal_system": "hexagonal", "jid": "JQE-79381", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/As_Na_Sr_kspace/hex_trim_3.in_vnscf_2D-mid_2'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "11664452360463454047219678951109975097717175541578692374321223886747875599408179420073043332424628383574172654776253887279979163759390176002135610851275941", "id": "MD_1166445236046345404721967"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002517939064204376141182
10025179390642043761411828758489006074106575690677160333924233879979951116618374768982418336467318341689506543856240923288855838167685705985983456036295077
2025-04-16T20:04:32
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-136.855208
[ [ 0, 0, 0 ], [ 2.7617305418447886, 1.7840610704390783e-16, 0 ], [ -1.3808652709223943, 2.3917288076364946, 0 ], [ -1.3808652709223943, -2.391728807636494, 0 ] ]
[ [ 0.021467873429107154, 0, -1.2279908607937409e-34 ], [ 0, 0.021467873428955363, 7.089808540391601e-35 ], [ -1.2279908607937409e-34, 7.089808540391601e-35, -0.00007290489040770114 ] ]
false
0
indirect
1.1792
null
null
2.761731
2.071298
null
CO_8724259022426843177857777
8724259022426843177857777475749753676040659780655173355464263844481589422646243994021386542913823073841212650505625832943802683417594266208611288282363472
5322916442528659269263216620634145658272098056032653393057709690264101122782201206435935186346735942573858446663295960640067139253470264709193008471390749
[ [ 8.466835984, 0, 0 ], [ -4.233417992, 7.332495051846134, 0 ], [ 0, 0, 6.3501269879999995 ] ]
[ [ 0, 0, 0 ], [ 2.0495961235695517, 0, 0 ], [ -1.0247980617847758, 1.7750023105156156, 0 ], [ -1.0247980617847758, -1.7750023105156156, 0 ] ]
[ true, true, true ]
Cl3Tc
Cl3Tc
A3B
[ "Cl", "Tc" ]
[ 0.75, 0.25 ]
[ 43, 17, 17, 17 ]
4
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__TcCl3__189__778710" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7848/MD_4128605083566356427297848.json
null
{"crystal_system": "hexagonal", "jid": "JQE-803500", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Tc_Cl_kspace/ab3_molecule.in_vnscf_coords-small_3'", "spacegroup_number": 189, "spacegroup_symbol": "P-62m", "hash": "4128605083566356427297848587128181194037124919885696514690584032384979699027392833185641451117078341787781282639775844503275803261850832558868262027279786", "id": "MD_4128605083566356427297848"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002570451738066499694463
10025704517380664996944638038064311671926080678100806877826805841914769507588914136202027992555241453948315650214259244713491792724564706340019035285492717
2025-04-16T21:57:13
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-241.968225
[ [ -0.12948185644855634, -0.8187944134062543, 1.913621868954768 ], [ -0.33170132934952457, 0.203682657746265, -5.4466521182651375 ], [ 0.46118318579808093, 0.6151117556599893, 3.5330302493103694 ] ]
[ [ 0.061400793899244174, -0.04467126705064777, 0.010720778710700403 ], [ -0.04467126705064777, 0.20610983017575016, -0.002846060820612709 ], [ 0.010720778710700403, -0.002846060820612709, 0.3503860527185713 ] ]
false
0
indirect
3.4677
null
null
5.460543
3.72057
null
CO_8323495982899617796979837
832349598289961779697983779361296068631150300340418355876155004970688300745784642363040297286952303549175912304994275406742287882234399584461896382270816
4468838234058570885097599125971480673860952413250240975016755833655580159904599141867990996992408412290820068547493597747819546590698194655869375619473918
[ [ 2.512250001509172, -0.007981568914030976, -0.05682356891552581 ], [ 0.9974939578368985, -3.3027640916167686, -0.08682325965733503 ], [ 0.5098224606081, 1.854782969213225, -3.252456837731386 ] ]
[ [ -0.1218701839984709, 0.3570781749007528, 0.0005466871952982418 ], [ 2.417968932394437, 0.5556037705590277, -1.7981716151508245 ], [ 1.1356440268857435, 0.5935875894409149, -2.5409289667349997 ] ]
[ true, true, true ]
C2Zn
C2Zn
A2B
[ "C", "Zn" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 30, 6, 6 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__triclinic__ZnC2__1__796158" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/4646/MD_1107866223424996656314646.json
null
{"crystal_system": "triclinic", "jid": "JQE-850773", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Zn_C_kspace/rand_str_vnscf_ZnCC_1'", "spacegroup_number": 1, "spacegroup_symbol": "P1", "hash": "11078662234249966563146462465713737660496840179393688055827480130671744836563733809042335029837083886433602123145576474389252559828739680029871257061428553", "id": "MD_1107866223424996656314646"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002563132104687009898410
100256313210468700989841031469348550883271226259673508133775567109646521279517418789802470111771109870203382415688947587292531860426944740046086005863598
2025-04-16T21:23:51
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-187.45482
[ [ -2.539927381830261e-46, -6.245367568946271e-29, 1.7903263148461485e-94 ], [ 0, 0, 0 ], [ -5.408646970678933e-29, -1.8736102706838812e-28, 3.812409389571481e-77 ] ]
[ [ -0.0426971304251545, 4.803696383998589e-18, 3.429977891624001e-50 ], [ 4.745814757072599e-18, -0.042697130425154446, 6.067551706300844e-52 ], [ 2.0900526568403245e-49, 4.2957920331970323e-32, -0.018820481140667 ] ]
false
0
indirect
0.8346
null
null
0
0
null
CO_3994643978700899858907703
399464397870089985890770341020894202788654814605369295645359708502169809110523129652974656190254513811252394454611234708596526714990317391832046957152053
9380912933874798242617151642113719181153141604755548094494847649764478117149482545024326557115763104360890246115332764775604582225259730771199091905719559
[ [ 5.360873557419519, -2.180212675827662e-17, 1.197399153547622e-48 ], [ -2.680436778709759, 4.642652687201562, -4.490246825803585e-49 ], [ 2.3947983070952445e-48, 0, 3.3974889067497593 ] ]
[ [ 2.975882627775661e-16, 3.095101791467709, 1.6987444533748797 ], [ 0, 0, 0 ], [ 2.680436778709761, 1.5475508957338548, 1.6987444533748797 ] ]
[ true, true, true ]
BaPtSc
BaPtSc
ABC
[ "Ba", "Pt", "Sc" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 56, 21, 78 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__BaScPt__187__524746" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/8453/MD_3279708934697351450358453.json
null
{"crystal_system": "hexagonal", "jid": "JQE-169218", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ba_Pt_Sc_kspace/POSCAR_mgb2_3_vnscf_vol-mid_4'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "3279708934697351450358453131076486643391276615730980450628155620527820742178464980934687276799240284537968867751026127341115372791863376137221430833764217", "id": "MD_3279708934697351450358453"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002507938297326292181481
10025079382973262921814819340116168077357126360200869077438175794351760101291329500566754412553415494029797161666082520954352253632804348270087064266866074
2025-04-16T20:11:06
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-138.761614
[ [ -4.7806136875139424e-30, 0, 4.780613687513941e-30 ], [ 4.7806136875139424e-30, -4.780613687513941e-30, -9.561227375027879e-30 ], [ -4.7806136875139424e-30, 4.780613687513941e-30, 4.780613687513941e-30 ] ]
[ [ -0.04223776334355992, -1.7420694426717955e-17, -4.977341264776559e-18 ], [ -7.466011897164839e-18, -0.04223776334355992, -9.954682529553118e-18 ], [ -1.2443353161941397e-17, -1.2443353161941397e-17, -0.042237763343559886 ] ]
false
0
indirect
6.1266
null
null
0
0
null
CO_5253147769699050452876967
5253147769699050452876967108372443802446266175860654901617672353639453455742180968309986574650824484622930206827133815065155424732572468979148344858206923
9211961023367037811963948018696314709020644988845550104364250127059502910155397611588762087312140570432957243467032036644586266163013078413003313939648459
[ [ 0, 3.1590575542960577, 3.1590575542960577 ], [ 3.1590575542960573, 8.470195304660914e-22, 3.1590575542960577 ], [ 3.1590575542960573, 3.1590575542960577, 0 ] ]
[ [ 1.5795287771480284, 1.5795287771480284, 1.5795287771480284 ], [ 0, 0, 0 ], [ 4.738586331444085, 4.738586331444087, 4.738586331444087 ] ]
[ true, true, true ]
HIrNa
HIrNa
ABC
[ "H", "Ir", "Na" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 11, 77, 1 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__NaIrH__216__325892" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/2448/MD_1210988327218514595322448.json
null
{"crystal_system": "cubic", "jid": "JQE-486484", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/H_Ir_Na_kspace/POSCAR_hh2_vnscf_vol-mid_5'", "spacegroup_number": 216, "spacegroup_symbol": "F-43m", "hash": "12109883272185145953224484699513626985317041987504314258361108897632422838624166792107469126805982390253483885630164500391223014749312928103762980081039671", "id": "MD_1210988327218514595322448"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002671256404958626395583
10026712564049586263955839647129689629425055587398679605922954596643725466491118241028900168594141703557687723023291126086029064508002296691578872298222101
2025-04-16T20:10:51
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-40.67274
[ [ 0, -3.3804043566743334e-30, 0 ], [ 0, 3.3804043566743334e-30, 0 ] ]
[ [ 0.0005233474363018816, 0, 0 ], [ 0, 0.0005233474363018816, 0 ], [ 0, 0, 0.0005233474363018816 ] ]
false
0
indirect
2.5782
null
null
0
0
null
CO_4576373420976691946742082
4576373420976691946742082217024542499817295401195857110403601897531274899390089405901473136545281091802027856841849686949083266335857862559855472881596397
1230717848009693921660698094707367515671923870162548689187076781580415900939754734460841750108298402046680595190020107227538115777742343233427307070073165
[ [ 3.284189083200533, 0, 0 ], [ 0, 3.284189083200533, 0 ], [ 0, 0, 3.284189083200533 ] ]
[ [ 0, 0, 0 ], [ 1.6420945416002668, 1.6420945416002668, 1.6420945416002668 ] ]
[ true, true, true ]
CSr
CSr
AB
[ "C", "Sr" ]
[ 0.5, 0.5 ]
[ 38, 6 ]
2
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__SrC__221__772820" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/1744/MD_3148387085151875773201744.json
null
{"crystal_system": "cubic", "jid": "JQE-781163", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Sr_C_kspace/cscl.in_vnscf_vol-big_5'", "spacegroup_number": 221, "spacegroup_symbol": "Pm-3m", "hash": "3148387085151875773201744193215961910125746405411544302129502256972924196790226162309080314529431254310237931792158074211222160965078826117058434190632144", "id": "MD_3148387085151875773201744"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002672619273607877219327
1002672619273607877219327221047933480070987724208501762570056920645122222247818744094334527220860592991129984562762247773565335456414388320429712122334664
2025-04-16T16:41:55
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-68.732272
[ [ 0, 0, -0.8777313296117577 ], [ 0, 0, 1.445518233812607 ], [ 0, 0, -0.5677869042008489 ] ]
[ [ -0.005089468280635396, 0, 0 ], [ 0, -0.005089468280635396, 0 ], [ 0, 0, 0.01299680304307236 ] ]
false
0
indirect
8.9403
null
null
1.445518
0.963679
null
CO_9116287086798492978240658
9116287086798492978240658009998884337877874646210524507131172104397832198328051333183406945036266079363728917097692428279665234450383024062191310376590795
9421468652677047509007888922601623029401109549268386656618783712840052889310880237929680957980981056677408357031750658632036115449044093860625867243718033
[ [ 5.29177249, 0, 0 ], [ 0, 5.29177249, 0 ], [ 0, 0, 9.9485322812 ] ]
[ [ 0, 0, -2.6234110390929115 ], [ 0, 0, 0 ], [ 0, 0, 1.9895880394754042 ] ]
[ true, true, true ]
AlBMg
AlBMg
ABC
[ "Al", "B", "Mg" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 12, 13, 5 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__MgAlB__99__417218" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/3415/MD_1027358891700253496443415.json
null
{"crystal_system": "tetragonal", "jid": "JQE-40890", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Al_B_Mg_kspace/bac_line.in_vnscf_coords-small2_2'", "spacegroup_number": 99, "spacegroup_symbol": "P4mm", "hash": "10273588917002534964434156093332038157698030990893839656442881231732462660390577282011904523714811461781917213765483889597982566961192027639163938976591838", "id": "MD_1027358891700253496443415"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002637234363135694566537
1002637234363135694566537004452233797888532730331811612567233718834805874181294105872348644406190374001560771318445745945239121178223213751273574629030895
2025-04-16T18:29:58
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-154.281137
[ [ -4.780613687513941e-30, 4.780613687513941e-30, 4.780613687513941e-30 ], [ 1.1951534218784849e-30, -1.1951534218784849e-30, 1.1951534218784849e-30 ] ]
[ [ -0.024527223190541268, 4.977341264776559e-18, 9.954682529553118e-18 ], [ 4.977341264776559e-18, -0.024527223190541268, 0 ], [ 0, 4.977341264776559e-18, -0.024527223190541247 ] ]
false
0
indirect
0.5422
null
null
0
0
null
CO_1185380299427195256568437
11853802994271952565684375412373425594488667510012607975582246642631842132772606229652862699193422911948029774596450110692194243846087594841185868588505054
580119221901254430372653217693616652289122120046579577153328544207540619024837148715125154276963122297924075363705560598924893023153344037133538739704961
[ [ 3.3020851122402757, 3.3020851122402757, 0 ], [ 3.3020851122402757, 0, 3.3020851122402757 ], [ 0, 3.3020851122402757, 3.3020851122402757 ] ]
[ [ 0, 0, 0 ], [ 3.3020851122402757, 3.3020851122402757, 3.3020851122402757 ] ]
[ true, true, true ]
PbTl
PbTl
AB
[ "Pb", "Tl" ]
[ 0.5, 0.5 ]
[ 81, 82 ]
2
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__TlPb__225__782254" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/6236/MD_7751304691593417454736236.json
null
{"crystal_system": "cubic", "jid": "JQE-818102", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Tl_Pb_kspace/rocksalt.in_vnscf_vol-mid_4'", "spacegroup_number": 225, "spacegroup_symbol": "Fm-3m", "hash": "7751304691593417454736236089087158818619708340637540251103752848519126049488658984560141261021041787466205890752394965555779031109814447249803592198093665", "id": "MD_7751304691593417454736236"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002626759452009527461205
10026267594520095274612056060508425875871064405873633977517095983740797931126942335530868008952355948191191194206401590345877557234773900157939000402601049
2025-04-16T20:04:51
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-184.315297
[ [ 0, 0, 0 ], [ 3.039661189327245e-47, -7.806709461182846e-30, 0 ], [ 1.3521617426697334e-29, -7.806709461182857e-30, 0 ] ]
[ [ -0.03419210834108465, 1.755382660644419e-17, -1.0704826648746805e-31 ], [ 1.7598203999686262e-17, -0.03419210834108471, -1.8541303641846754e-31 ], [ 1.0704826648746805e-31, 1.8541303641846754e-31, -0.015578136015366431 ] ]
false
0
indirect
-0.246
null
null
0
0
null
CO_9336794006583039060569286
9336794006583039060569286001664937818907195471031753834848082151354118683696722547649525865673523888229332245279065622753143569340765107800694409395214342
9806247883639481422276991053231666401024068223563762565114561847311140896769304966610591231342710162580730199322964392342343025355289097364176065808550423
[ [ 4.119094696495826, 1.6038322351252145e-17, 0 ], [ -2.0595473482479107, 3.567240647759134, 0 ], [ 0, 0, 5.443393761367647 ] ]
[ [ 2.059547348247914, 1.1890802159197118, 2.721696880683823 ], [ 0, 0, 0 ], [ 1.6005898204313626e-15, 2.3781604318394236, 2.721696880683823 ] ]
[ true, true, true ]
FFeSr
FFeSr
ABC
[ "F", "Fe", "Sr" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 38, 26, 9 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__SrFeF__187__115307" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/5667/MD_1195064088773308307925667.json
null
{"crystal_system": "hexagonal", "jid": "JQE-429594", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/F_Fe_Sr_kspace/POSCAR_mgb2_2_vnscf_vol-mid_4'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "1195064088773308307925667730914570508447442726001298478141815361519467627307977533574271840954372599342299469934976147723824376567743166472142468346913137", "id": "MD_1195064088773308307925667"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002677436419241029578631
10026774364192410295786312381170951716955020770742258311598612102725741158513341410122317151774758619788862891628328318296826179097972728180899320003752790
2025-04-16T17:23:25
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-71.842085
[ [ 0, 0, 0 ], [ 4.780613687513941e-30, -4.780613687513941e-30, -4.780613687513941e-30 ] ]
[ [ 0.6765650534028711, 7.963746023642494e-17, 0 ], [ 1.9909365059106227e-16, 0.6765650534028709, -2.3891238070927474e-16 ], [ 3.981873011821247e-17, -7.963746023642494e-17, 0.6765650534028711 ] ]
false
8.152
indirect
-2.232
null
null
0
0
null
CO_7101493392079605862560359
7101493392079605862560359458543878261221197075688934064452793430949692779371691527029896207926057837840214136323934889917543826231620660136251795367304135
3561797968111050949410792401839311316548227941001107202342427855896967371933811752690214789526836994832126770337242981287696913326243987449338930884571471
[ [ 2.045563165063366, 2.045563165063366, 0 ], [ 2.045563165063366, 0, 2.045563165063366 ], [ 0, 2.045563165063366, 2.045563165063366 ] ]
[ [ 0, 0, 0 ], [ 1.0227815825316828, 1.0227815825316828, 1.0227815825316828 ] ]
[ true, true, true ]
FNa
FNa
AB
[ "F", "Na" ]
[ 0.5, 0.5 ]
[ 11, 9 ]
2
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__NaF__216__506290" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/2796/MD_4022036148054427587482796.json
null
{"crystal_system": "cubic", "jid": "JQE-10142", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Na_F_kspace/znse.in_vnscf_vol-dense_1'", "spacegroup_number": 216, "spacegroup_symbol": "F-43m", "hash": "402203614805442758748279656798546245995693151810239584352761085217080776505323396367381899256121239204614522652855340917799069804714801974053648406597847", "id": "MD_4022036148054427587482796"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002688723520721008608731
10026887235207210086087317063609245521923696664147149191291992368796655730764830268589153766298802696295909395329931748549615840085043196856067432854104191
2025-04-16T21:23:51
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-348.796666
[ [ 0, 0, -0.0011989778680979411 ], [ 0, 0, 0.0006696199749553913 ], [ 0, 0, 0.0005293578931425503 ] ]
[ [ 0.0001796898191168367, 0, 0 ], [ 0, -0.00012636154165467905, -2.9164108973300145e-20 ], [ 0, -2.9164108973300145e-20, -0.00024507450837298284 ] ]
false
0
indirect
0.6939
null
null
0.001199
0.000799
null
CO_7039291058903810297282860
703929105890381029728286053766419743841366279587559514220427258363418059812739485144301122838180987297984063352477264804744761038513559456498123153572234
9388109842249573204495041039930390271916357386950189548432107617802292596689521165771456946616145470390148770936269389675094180433392087518759408387618984
[ [ 0, 2.5906248984404585, 0 ], [ 0, -1.2953124492202301, 3.4550539110624796 ], [ 2.948139765325451, 0, 0 ] ]
[ [ 0, 1.2953124492202297, 0.4842274835913953 ], [ 1.4740698826627252, -2.8761714104158053e-16, 2.0573150957609623 ], [ 1.4740698826627252, -6.741026743162042e-18, 0.049744398890608 ] ]
[ true, true, true ]
CNi2
CNi2
A2B
[ "C", "Ni" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 28, 28, 6 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__orthorhombic__Ni2C__38__677524" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/6317/MD_2261308503210104844276317.json
null
{"crystal_system": "orthorhombic", "jid": "JQE-662391", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ni_C_kspace/POSCAR_mgf2_vnscf_vol_2'", "spacegroup_number": 38, "spacegroup_symbol": "Amm2", "hash": "2261308503210104844276317823071012855023869077339970793874966249427443634640625836470790648352730367050757974605713782372396206167128623859043865144503217", "id": "MD_2261308503210104844276317"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002622774730603006999253
10026227747306030069992534542547984888954744510385786537446665737966478676430081353731348535070396042618071539584084465070709955195428358919410412690655767
2025-04-17T18:06:06
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-370.514186
[ [ 0, 0, 0 ], [ 0.505802230966576, -0.5086401640020889, -0.5086401640020889 ], [ -0.505802230966576, 0.5086401640020889, 0.5086401640020889 ] ]
[ [ 0.21300928682657716, -0.007820277660291454, -0.007820277660291475 ], [ -0.007820277660284465, 0.21350268292471666, 0.007852570804666763 ], [ -0.007820277660284447, 0.007852570804666743, 0.21350268292471666 ] ]
false
0
indirect
2.7609
null
null
0.879355
0.586237
null
CO_1216589777884609895908930
12165897778846098959089301484676274110068274939657580328877476113665451042251253074518337382792294174364852765486486451083299976641946934719415800865310863
7084909087854721972449887202016852485892327575488381515219389451481872148208665510698805657552671551238693110019086861765185185847017518544491671935665279
[ [ 1.9446544103272363, 1.9377253011446682, -0.004790717307543607 ], [ 1.9446544103272363, -0.004790717307543607, 1.9377253011446682 ], [ 0.6165102483329385, 5.227786583243788, 5.227786583243788 ] ]
[ [ 0, 0, 0 ], [ 0.10521436794955266, 1.843004496850894, 1.843004496850894 ], [ 0.511295880383386, 3.3847820863928946, 3.3847820863928946 ] ]
[ true, true, true ]
Co2Tl
Co2Tl
A2B
[ "Co", "Tl" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 81, 27, 27 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__trigonal__TlCo2__164__406166" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/1829/MD_4087123393384664657621829.json
null
{"crystal_system": "trigonal", "jid": "JQE-375422", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Co_Tl_kspace/fcc_21.in_vnscf_vol_1'", "spacegroup_number": 164, "spacegroup_symbol": "P-3m1", "hash": "4087123393384664657621829871461556062712042185127979087611128680658181192741970638867104185411404812737538290747849974897686099547369212148565222551782979", "id": "MD_4087123393384664657621829"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002623314414062679732184
10026233144140626797321849813401607733737391589029293546234655713432724190163441637937590094518558633601242125871208709713032937357807807774246473393869770
2025-04-17T18:37:27
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-157.144078
[ [ -2.967140367970728e-47, 6.245367568946271e-29, 0 ], [ 2.967140367970728e-47, -6.245367568946271e-29, 0 ], [ 2.967140367970728e-47, -6.245367568946271e-29, 0 ] ]
[ [ -0.024773376256295925, 7.477781594293072e-18, 0 ], [ 7.481704826669149e-18, -0.024773376256295884, 0 ], [ 1.102122854506261e-50, -2.3197966657827475e-32, -0.016059549492398885 ] ]
false
0
indirect
2.0244
null
null
0
0
null
CO_1037439180508326628473057
10374391805083266284730575722348113683754189270878207913019282817536831472954566517605538874764800735779464447050982635497898215558372574224694325514334124
3522639518214589379118605213033946471228040617530422051720534508498759618620692322051538809723268986759404690182800508654782954407921332736625445856646453
[ [ 5.69857501101691, 2.7073621797972626e-18, 0 ], [ -2.849287505508454, 4.935110724911835, 0 ], [ 0, 0, 3.343890791995172 ] ]
[ [ 0, 0, 0 ], [ 6.326689184784531e-16, 3.2900738166078902, 1.6719453959975852 ], [ 2.849287505508455, 1.645036908303946, 1.6719453959975852 ] ]
[ true, true, true ]
BaMgTi
BaMgTi
ABC
[ "Ba", "Mg", "Ti" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 56, 12, 22 ]
3
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__hexagonal__BaMgTi__187__346018" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/2712/MD_1321300625857783402312712.json
null
{"crystal_system": "hexagonal", "jid": "JQE-155521", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Ba_Mg_Ti_kspace/POSCAR_mgb2_1_vnscf_vol-mid_4'", "spacegroup_number": 187, "spacegroup_symbol": "P-6m2", "hash": "13213006258577834023127124219021105613888413169672733346177793808509059452991734974647248864641278704122229186047538473292117414837748823559284314271043951", "id": "MD_1321300625857783402312712"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002684878027171099812309
1002684878027171099812309182590588540245422410415800683083167752615385551901034261740059623591858829300484007548018439426439778601500265864014678862285530
2025-04-16T15:09:30
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-35.949511
[ [ -5.829980714199753, 0, -23.97566485923358 ], [ -5.829980714199753, 0, 23.97566485923358 ], [ 11.659961428399505, 0, 0 ] ]
[ [ 0.6748629329329743, 0, 0 ], [ 0, 0.05471695830429734, 0 ], [ 0, 0, 1.1051008471124897 ] ]
false
0
indirect
11.5434
null
null
24.674302
20.336188
null
CO_7179203785527503319837566
7179203785527503319837566489638954848045151154057267983810995095124847119642233272945514126494599872033282739823936779876031340507270688605483628714218672
6790728733000717585672707873212183380010069634686224490835777284441020028657490813430974111129604879462962311398791612175314798020051378403784117388898659
[ [ 3.2365238507405767, 0, 0 ], [ 0, 2.894834936420482, 0 ], [ 0, 0, 4.176077668241482 ] ]
[ [ 1.2946095402962305, 0, 0 ], [ 0, 0, 3.340862134593186 ], [ 0, 0, 0.8352155336482965 ] ]
[ true, true, true ]
BCl2
BCl2
A2B
[ "B", "Cl" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 5, 17, 17 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__orthorhombic__BCl2__25__210974" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7790/MD_2217626538886681936067790.json
null
{"crystal_system": "orthorhombic", "jid": "JQE-106631", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/B_Cl_kspace/trimer.in.ba2_vnscf_coords_trimer_ab_1'", "spacegroup_number": 25, "spacegroup_symbol": "Pmm2", "hash": "2217626538886681936067790757497623160644908745713272647998757903386821314111062880241323937077875916732371771430050221944843084642662517749365798152396932", "id": "MD_2217626538886681936067790"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002652757118928942718952
10026527571189289427189521953963183785490440019899896798702654801676155089052416132751556778802179170321917332290975908212046663659423502886776482581036217
2025-04-16T16:48:31
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-546.593733
[ [ -5.783057109188121, 0, -6.3181661700530745 ], [ -5.783057109188121, 0, 6.3181661700530745 ], [ 11.566114218376248, 0, 0 ] ]
[ [ 0.16235859875070743, 0, 0 ], [ 0, -0.039747445525819, 0 ], [ 0, 0, 0.11806862486614866 ] ]
false
0
indirect
6.1896
null
null
11.566114
9.565517
null
CO_9823453516369451227038759
9823453516369451227038759226763669144459727178065344258766247752739547095292654598332312849727547656835316616868817266513436372059637380489316830181794751
704779352461713511019526472797219967032371512222588078844987427227262385621739240336467783278209668265119616632752958847237051395757843175343789339006188
[ [ 4.284343023132354, 0, 0 ], [ 0, 3.8320328954387786, 0 ], [ 0, 0, 5.395837841902095 ] ]
[ [ 0, 0, 4.316670273521676 ], [ 0, 0, 1.0791675683804187 ], [ 1.7137372092529415, 0, 0 ] ]
[ true, true, true ]
RhZn2
RhZn2
A2B
[ "Rh", "Zn" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 30, 30, 45 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__orthorhombic__Zn2Rh__25__781037" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/7133/MD_1050975511829061894607133.json
null
{"crystal_system": "orthorhombic", "jid": "JQE-742599", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Rh_Zn_kspace/trimer.in.ba2_vnscf_coords_trimer_ab_1'", "spacegroup_number": 25, "spacegroup_symbol": "Pmm2", "hash": "1050975511829061894607133406649749196068804632898643267907339378677950726789099516066237123870667033901919217102076987029580655445699693099682878274960873", "id": "MD_1050975511829061894607133"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002649679778847860825721
10026496797788478608257214229147437741491570493278075926830509632513564751029816720406389385072808846588228875336862916830194817314640344797040090016309504
2025-04-17T18:48:22
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-98.982653
[ [ 0, 0, 1.307789531974707 ], [ 0, 0, -1.307789531974707 ] ]
[ [ -0.008767452833735444, 0, 0 ], [ 0, -0.008767452833735444, 0 ], [ 0, 0, 0.008855762428245742 ] ]
false
0
indirect
9.6438
null
null
1.30779
1.30779
null
CO_2647570868580914105770566
2647570868580914105770566213691473173982146439497832259844833505603364070792792024824632641003954756030005690563198680925806622486932089388660064232011383
9068196028757153725261607885059725355831386782077978999886740592975936128487204969101691807658182713122284420606722787447469704104611322808665061771231038
[ [ 5.29177249, 0, 0 ], [ 0, 5.29177249, 0 ], [ 0, 0, 7.4084814859999994 ] ]
[ [ 0, 0, -2.315157788514237 ], [ 0, 0, 2.315157788514237 ] ]
[ true, true, true ]
KTa
KTa
AB
[ "K", "Ta" ]
[ 0.5, 0.5 ]
[ 19, 73 ]
2
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__KTa__99__358774" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/9702/MD_1848322661279304084989702.json
null
{"crystal_system": "tetragonal", "jid": "JQE-543866", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/K_Ta_kspace/dimer2.in_vnscf_coords_13'", "spacegroup_number": 99, "spacegroup_symbol": "P4mm", "hash": "1848322661279304084989702519728659701928118276310787598047706687128834586711752322542527171428373546292824812028957942300325231912882418436857591571978621", "id": "MD_1848322661279304084989702"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002651550192802980111639
1002651550192802980111639760662193532398617205595304602045200809427276556796667868041261848895445253872246221123823348808701578361518721756496533670735687
2025-04-16T18:09:14
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-371.947456
[ [ -0.5968861753541966, -0.5032627050760037, 0.3181009212482694 ], [ 0.9324143172154337, -1.1637523425749448, 0.6332264141332187 ], [ -0.08728770976496346, 0.8629375677509811, -1.5703038072120612 ], [ -0.24824043209627325, 0.8040774798999674, 0.6189764718305738 ] ]
[ [ -0.0391011578791867, 0.008607239610235094, -0.016153502425341987 ], [ 0.008607239610235094, 0.020637952862399337, -0.033881476406900465 ], [ -0.016153502425342147, -0.03388147640690043, 0.03231161987544746 ] ]
false
0
indirect
2.5208
null
null
1.793916
1.325427
null
CO_1927775500547665972640261
1927775500547665972640261023604883917812538033753915092451679137941625204058373497230383708926121065926534266782381653469328574526363185933207190915952542
3215877740462190062043309778697861722765650807757572996286537371181048265344388017596595039924369697866731286566103359459198622639572766864134651937338175
[ [ 4.707663417455797, 0.2509531262088785, -0.09802232632994524 ], [ -1.269767011280628, -3.5784894083583167, 0.04059363101103676 ], [ 0.41333100735727735, 1.3031553931256334, -4.006315631168316 ] ]
[ [ -0.3580774959249819, -0.1825072750839822, -0.24846636599594782 ], [ 0.5436708251019666, -2.8151632961331208, -1.1511086251855644 ], [ 0.2147529779403366, -0.939698783653717, -2.575379585478094 ], [ 2.528987373591205, -0.029464094281452358, -3.6630173973918922 ] ]
[ true, true, true ]
Ir2Re2
IrRe
AB
[ "Ir", "Re" ]
[ 0.5, 0.5 ]
[ 75, 75, 77, 77 ]
4
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__triclinic__ReIr__1__790298" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/3770/MD_1160035508963151578463770.json
null
{"crystal_system": "triclinic", "jid": "JQE-729663", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Re_Ir_kspace/rand_str_vnscf_ReReIrIr_1'", "spacegroup_number": 1, "spacegroup_symbol": "P1", "hash": "1160035508963151578463770626600526054483727440658276563133662202675263898181344360976518961961922350396484851980159129531921456739170636573301875926551214", "id": "MD_1160035508963151578463770"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002647057646884914818605
10026470576468849148186050210320891911294808302145924883617476342975809789748152401121949447199997034100028189185741561476465093001983395963232463859060609
2025-04-16T21:12:44
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-428.571844
[ [ 6.119185520017846e-28, -6.119185520017846e-28, -6.119185520017846e-28 ], [ 5.813226244016952e-27, -5.813226244016952e-27, -1.529796380004461e-27 ], [ 7.037063348020522e-27, -7.037063348020522e-27, 2.1417149320062457e-27 ] ]
[ [ -0.11346939133269966, 0, 0 ], [ 0, -0.11346939133269966, 0 ], [ 0, 0, -0.11346939133269966 ] ]
false
0
indirect
2.5347
null
null
0
0
null
CO_8468393499341346075196652
8468393499341346075196652660960413395004566802740175467571751446149274534375575295156698200144394162564173028395618477414555967043941385116426337211209170
193039914526709853348157359036600821610185169139756487892564638448795040437020634756468796640562583320399610167714031485862161451430669045617421863025957
[ [ 0, 2.901645043852871, 2.901645043852871 ], [ 2.901645043852871, 0, 2.901645043852871 ], [ 2.901645043852871, 2.901645043852871, 0 ] ]
[ [ 4.352467565779307, 4.352467565779307, 4.352467565779307 ], [ 1.4508225219264355, 1.4508225219264355, 1.4508225219264355 ], [ 0, 0, 0 ] ]
[ true, true, true ]
Ni2Rh
Ni2Rh
A2B
[ "Ni", "Rh" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 28, 28, 45 ]
3
2
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__cubic__Ni2Rh__225__747599" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/4204/MD_4159813508917477302474204.json
null
{"crystal_system": "cubic", "jid": "JQE-738662", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Rh_Ni_kspace/POSCAR_simg2_vnscf_vol-mid_4'", "spacegroup_number": 225, "spacegroup_symbol": "Fm-3m", "hash": "4159813508917477302474204266451578234169635569674646226002640485843153945165358230789382778629438767376565245841875425909455671257763563715826764160894753", "id": "MD_4159813508917477302474204"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}
PO_1002660667907474505838269
10026606679074745058382698796858098432900179952291893933114417457212905472820394076064036927739384914365445829548354227864156864314953379811383479864171675
2025-04-16T21:17:32
DS_e471qdt7c6db_0
1
Quantum ESPRESSO
DFT-PBEsol
-129.708198
[ [ 0, 0, -0.9193661898101797 ], [ 0, 0, 0.5185823899530381 ], [ 0, 0, 0.14820335072881172 ], [ 0, 0, 0.2525804491283297 ] ]
[ [ 0.07604828134502535, 0, 0 ], [ 0, 0.07604828134502535, 0 ], [ 0, 0, 0.07777952182329666 ] ]
false
0
indirect
-0.1412
null
null
0.919366
0.459683
null
CO_5975540830838491631283357
5975540830838491631283357454770485335440955752538416682093928281154742079857884659126920561507616765106525126224882745362914794057435138787147733439726347
796744877700006604003389677694204795183116009684000959230738628224098259543191288634653626276415313615674896202764748849368432287834619930796736708113288
[ [ 3.4797057966431826, 0, 0 ], [ 0, 3.4797057966431826, 0 ], [ 0, 0, 6.292901049742473 ] ]
[ [ 1.7398528983215913, 1.7398528983215913, 3.544293168101215 ], [ 0, 0, 0.40833693675974714 ], [ 0, 0, 3.0994650903973207 ], [ 1.7398528983215913, 1.7398528983215913, -0.6962651350187539 ] ]
[ true, true, true ]
BeSe2Tl
BeSe2Tl
A2BC
[ "Be", "Se", "Tl" ]
[ 0.25, 0.5, 0.25 ]
[ 4, 81, 34, 34 ]
4
3
0
[ 0, 0, 0 ]
[ "jqe_tb_folder__tetragonal__BeTlSe2__99__154863" ]
null
data/MD/7747/MD_2791133998191121683317747.json
data/MD/9843/MD_6470578002522274578769843.json
null
{"crystal_system": "tetragonal", "jid": "JQE-258023", "source_folder": "'/rk2/knc6/UniveralTB/julia_data/Be_Se_Tl_kspace/POSCAR_p4mmm_vnscf_3D_tern_1'", "spacegroup_number": 99, "spacegroup_symbol": "P4mm", "hash": "6470578002522274578769843472671571597441493098627394988168213639529328661823352906909239535798369773025512638799174770425430514003776231558016757137557928", "id": "MD_6470578002522274578769843"}
{"input": {"encut": {"value": "45", "units": "rydberg"}, "k-point-grid-density": {"value": 29, "units": "Ang^-1"}, "pseudopotentials": "GBRV", "smearing": "Gaussian", "smearing-energy": {"value": 0.01, "units": "rydberg"}}, "hash": "2791133998191121683317747254579517899041923753927646492989719074109411968051608881159368323945973746459564334373743289239481534378672777428226098866420670", "id": "MD_2791133998191121683317747"}