JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format
•
33 items
•
Updated
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"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Garrity, K. F., and Choudhary, K. JARVIS QE TB. ColabFit, 2023. https://doi.org/10.60732/9e9e5b29
Cite this dataset
Garrity, K. F., and Choudhary, K. JARVIS QE TB. ColabFit, 2023. https://doi.org/10.60732/9e9e5b29This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_e471qdt7c6db_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS QE TB
Description
The QE-TB dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations generated in Quantum ESPRESSO. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Kevin F. Garrity, Kamal Choudhary
Publication
https://doi.org/10.1103/PhysRevMaterials.7.044603
Original data link
https://ndownloader.figshare.com/files/29070555
License
CC-BY-4.0
Number of unique molecular configurations
829576
Number of atoms
2578920
Elements included
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, F, Fe, Ga, Ge, H, Hf, Hg, I, In, Ir, K, La, Li, Mg, Mn, Mo, N, Na, Nb, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Y, Zn, Zr
Properties included
energy, formation energy, atomic forces, electronic band gap, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 138