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_1001674407483441521257422
|
10016744074834415212574220329676689439342888794501736900428136228771166421951855698269167322249383671264145205571789800788329423579624960661759700892831542
| 2025-04-16T20:51:28
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.549058
|
[] |
[] | null | 1.598779
|
unknown
| null | null | null | null | null | null |
CO_9761871314038069283718973
|
9761871314038069283718973317146334924549412386282266270135315291743723692599450519599254165058390393009706419907029557204847191143511823148780278059130230
|
10411464038856317511255175363679999145937624116776340653362547306771810825262320427547160791504470444526883823986257088180581172216904087867940070895913001
|
[
[
3.8531498544021026,
6.385068506470617e-18,
0
],
[
6.8518493421155585e-18,
3.8531575148055923,
0
],
[
1.4457136758580665e-17,
0,
17.50315800540038
]
] |
[
[
7.228583160979039e-18,
3.220201845763838e-15,
8.751599266577475
],
[
-1.0213446206116686e-16,
1.9265787574027962,
9.614045781837161
],
[
1.9265749272010513,
3.687274753010949e-17,
7.889145721540393
]
] |
[
true,
true,
true
] |
F2Ge
|
F2Ge
|
A2B
|
[
"F",
"Ge"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
32,
9,
9
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3247"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8372/MD_8189905058884456404738372.json
| null |
{"efermi": -3.0606549311597373, "id": "MD_8189905058884456404738372", "wf": 4.578276109796931, "hash": "8189905058884456404738372114467853551158590957654254548190557948756606103002908263742666250389166362457006218631293265947314187964791420767453359404754430"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1001939301691251565532133
|
10019393016912515655321337266898756751791799645061726048372227287546618188214373262018004682299750378031631243884840513204239571264501184029667866095831398
| 2025-04-16T16:06:23
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -28.113109
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1489805601506543668967305
|
1489805601506543668967305483551098764439057367344419326583092312328308393413710537097827849695605590606025029663468637329287310475391678980662998284568113
|
9636411523798548692105171640779730175910719516397834778059152502797683256938519445879229439625964739091233433865748263419185603658483448456392670124724462
|
[
[
3.8656716146804153,
-8.870558269350065e-19,
0
],
[
-2.4425103853551587e-18,
3.8656716066109955,
0
],
[
8.362568099279468e-19,
0,
18.34880952
]
] |
[
[
4.181284082717239e-19,
-8.791804301222442e-17,
9.17440480990771
],
[
1.9328358073402077,
1.9328358033054975,
9.174404717667787
],
[
3.553398852871769e-18,
1.9328358033054975,
7.30346624525665
],
[
1.9328358073402077,
4.74170378659721e-18,
11.045343280343412
]
] |
[
true,
true,
true
] |
Se2Ta2
|
SeTa
|
AB
|
[
"Se",
"Ta"
] |
[
0.5,
0.5
] |
[
73,
73,
34,
34
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1013"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7385/MD_1194892092820650504317385.json
| null |
{"efermi": -1.2177431312285028, "id": "MD_1194892092820650504317385", "wf": 5.384743245527172, "hash": "11948920928206505043173853172925965158716317974327150627307880138935356206495076286778889871302186503046884287607309423001248559421374309614756210888715410"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4937510251204031878777301
|
493751025120403187877730105671137047910053164283304277033908376989160018965039934910876606225637002408421600223043665132065874512596980526379525712412802
| 2025-04-16T21:37:17
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.582009
|
[] |
[] | null | 0.961516
|
unknown
| null | null | null | null | null | null |
CO_4153775256066352777802835
|
4153775256066352777802835637269104468299491500729907563726388337790844030013381193734191571118704372911554316784102483761117193667410463252025629399603044
|
6745946086717704612130264700691224737516923294370131480883316232689828359633814041532351913795466570768744188016877744908430054028511713122622093701619164
|
[
[
3.5669324875648543,
3.512929470545453e-19,
0
],
[
1.4685037122598963e-18,
6.106129137027138,
0
],
[
7.126951557977823e-18,
0,
17.488853419999998
]
] |
[
[
3.5632617046968005e-18,
-0.000580248959008617,
8.744266400573265
],
[
2.478321090784461e-17,
2.0165638774438177,
9.965075831453413
],
[
1.7834662483220274,
3.052767856068577,
8.74444546386545
],
[
1.0147403467776516e-18,
4.089134216469973,
7.523919639267993
]
] |
[
true,
true,
true
] |
Ag2S2
|
AgS
|
AB
|
[
"Ag",
"S"
] |
[
0.5,
0.5
] |
[
47,
16,
47,
16
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2997"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0134/MD_1660170819768072544160134.json
| null |
{"efermi": -3.3753320145820487, "id": "MD_1660170819768072544160134", "wf": 5.718389719063631, "hash": "1660170819768072544160134899999649602904693465658093252881382745873589650209807686895802744281555992852790927403119458542506425720163570941921867327390221"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1000571094190325189047228
|
10005710941903251890472286899987352037642911953470314215555218983936557244601039333824741970577030915517097821879079442172339176864001011866485473712900621
| 2025-04-16T20:32:45
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -32.873308
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1420219050910061749236956
|
1420219050910061749236956416472836261192188187207325197447611132246228388537043082111373781450069459098933677719835237777862088750430951351839843875049348
|
8971326173966216125967221637823268901160111291032126642716341080501508045985972571901117146476618087236915162241888547126322075273742999584418135314377733
|
[
[
3.19895027456435,
1.5130953540813172e-18,
0
],
[
1.844701458431777e-18,
5.732167559091567,
0
],
[
4.293839039157723e-18,
7.502107957565831e-38,
17.3992547
]
] |
[
[
2.146819904178541e-18,
-0.0003056792716223604,
8.699624991575876
],
[
-3.9622946252765657e-17,
1.8552832494547011,
9.610088604217212
],
[
1.5994751410263714,
2.865773050607957,
8.69963521007474
],
[
-1.804153745106263e-18,
3.8762759148527617,
7.789160102452492
]
] |
[
true,
true,
true
] |
O2Zr2
|
OZr
|
AB
|
[
"O",
"Zr"
] |
[
0.5,
0.5
] |
[
40,
8,
40,
8
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_679"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4068/MD_1103548931364137170234068.json
| null |
{"efermi": -1.3307524981155285, "id": "MD_1103548931364137170234068", "wf": 3.9346269966989667, "hash": "11035489313641371702340681419402721336578839964646999789562071503359738694112718398457902192472915838075129573996126310978978425135763683688805495174534198"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1000747787084143331366599
|
10007477870841433313665990114341724301603243623391258912041526993933810651256566089504693594337549973542538529928903027628994042683261130372017620393488936
| 2025-04-16T21:28:46
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -11.161561
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_6140965026727193757786474
|
6140965026727193757786474918739739263228820447512250947823799858494959875589564455786770384976176070767440866739238881658092591949388787859175353662404238
|
10784940225131957267210723533078589719054980961779398236938824958174703480531540060409900676633347688379728862883788081903908228405304449429278421212228679
|
[
[
2.6628193243009317,
-1.4631293306696483e-19,
0
],
[
6.2593423923499936e-18,
2.6628194231142523,
0
],
[
8.842972740636505e-18,
0,
18.351686142824235
]
] |
[
[
4.421486416048087e-18,
4.047081100613725e-16,
9.175843165305288
],
[
-6.449437447276278e-17,
1.3314097115571262,
11.094169819622422
],
[
1.3314096621504659,
-4.505028348906537e-18,
7.257516490846372
]
] |
[
true,
true,
true
] |
CuS2
|
CuS2
|
A2B
|
[
"Cu",
"S"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
16,
16
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_538"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0004/MD_1147864297365514887030004.json
| null |
{"efermi": -1.0195337718749475, "id": "MD_1147864297365514887030004", "wf": 5.550675465202694, "hash": "11478642973655148870300041592416290638155273485022569213349701307679046577730664505995546035791927140167087018455619127822568196606957005798629275009523035"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4906563138965868066281209
|
4906563138965868066281209609769793831388731471494248582162383467155177514679197381264030058520526529723209427298848055467761436087067547208975014668471822
| 2025-04-16T17:42:42
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -15.102927
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4949953370298035071975241
|
4949953370298035071975241307367208891427205034411490024767371154291921172824822953145539406784452394772836271398349608338794413005842951609911566867034416
|
1241176169333804752847784683576099999036193755387054836227473607631779110515640379626437609094811420057023109714540220187857030236137614797709604518062998
|
[
[
3.237661899347952,
-2.26245622434665e-18,
0
],
[
-1.618830949673976,
2.8038974537003023,
0
],
[
2.662918196827318e-17,
0,
19.5
]
] |
[
[
1.3258025930879992e-17,
4.983617824543346e-17,
9.69457500486088
],
[
1.6188309496739757,
0.9346324845667674,
11.625724413674817
],
[
-4.110010961087466e-17,
1.8692649691335348,
7.929689858575992
]
] |
[
true,
true,
true
] |
BrClTa
|
BrClTa
|
ABC
|
[
"Br",
"Cl",
"Ta"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
73,
35,
17
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_607"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6284/MD_1512236347897525732306284.json
| null |
{"efermi": 0.6240919628917512, "id": "MD_1512236347897525732306284", "wf": 3.6269116510221115, "hash": "1512236347897525732306284295661865782306931584448578569813388846652473162663958276071673351117821073163586565205808328838588890562596276911558209894426286"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4908227047256377303839991
|
4908227047256377303839991987316036538691117904488228925323629183659403268246434061802242750223382242427579163822219450561542312109843619308401527245449565
| 2025-04-16T21:29:37
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -42.956241
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_9817069921373837369160984
|
9817069921373837369160984676464569146838662021965231736155820093207160904076423222782357886915902871070670371793326226397576390482672792670542705816184292
|
11376633427664681256872746291780244168115728726571134685401059918985125341721492213480132012630216857876084651918127278691009600070443418321979637094738679
|
[
[
4.280758388187913,
2.8915758872158494e-18,
0
],
[
1.8006794817075667e-18,
3.4081285376761388,
0
],
[
6.400099683671437e-19,
0,
21.341805962036666
]
] |
[
[
2.1403791940939563,
-1.7206104444374675e-16,
9.906129911158727
],
[
-5.611048717917003e-16,
1.7040642688380692,
11.435676439081988
],
[
2.1403791940939563,
1.7040642688380692,
11.343946884679623
],
[
2.8835975004055455e-17,
5.3369699132545114e-17,
9.997864864000308
],
[
2.1403791940939563,
1.7040642688380692,
8.027177705169208
],
[
-1.0544401034689587e-17,
-3.172480781228131e-17,
13.314629968767921
]
] |
[
true,
true,
true
] |
Cl2Hf2O2
|
ClHfO
|
ABC
|
[
"Cl",
"Hf",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
72,
72,
8,
8,
17,
17
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1396"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2118/MD_1910128476377936532762118.json
| null |
{"efermi": -0.1468370381040362, "id": "MD_1910128476377936532762118", "wf": 4.187104629643447, "hash": "1910128476377936532762118108675230493379561955356848458599728123874822250870389890206555099055337761509771867903345072416395372917275517818631456936809042"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4912620964911336367909669
|
4912620964911336367909669992747448996209982731487142814794441268561864007030903294599849609979399317380551020140243397637516118513953715732226623594408774
| 2025-04-16T19:01:02
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -9.172133
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_6778807966729394858481453
|
677880796672939485848145314888481333637109150807415680816206260377642250451262781290602219055500458361247022206555454163614307126285423169199024835074107
|
7055299109364307669549129391298654272546535015540184937868142220224868763153346577700601563778656434818784230199240095546249347068553685156249494876614630
|
[
[
5.058825213767819,
-9.242740071266416e-20,
0
],
[
5.60589432976526e-18,
5.062192882793897,
0
],
[
1.7647875680024562e-17,
0,
19.256782822743016
]
] |
[
[
8.820443516533869e-18,
1.0227897178120973e-15,
9.624359736969577
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[
1.0721283694902604e-16,
2.5310964413969486,
9.632394598669666
],
[
2.5294126068839096,
9.830795958287336e-18,
9.622038791369162
]
] |
[
true,
true,
true
] |
CsF2
|
CsF2
|
A2B
|
[
"Cs",
"F"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
55,
9,
9
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_865"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1430/MD_8672525331163048453201430.json
| null |
{"efermi": -6.013813317593872, "id": "MD_8672525331163048453201430", "wf": 6.988870166291718, "hash": "8672525331163048453201430833492997705684627061280774681385983837416408449388043914219105421493180519484963741104604855492016444876734587663499594434460187"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4922751983828096972145301
|
4922751983828096972145301888590949478828931520388040921449966359209909569680139551406549159357070385867024682928988119532985024574801652284724245882035350
| 2025-04-16T22:03:29
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -4.165705
|
[] |
[] | null | 0.153169
|
unknown
| null | null | null | null | null | null |
CO_1249186882377699955272434
|
12491868823776999552724340881143144599357855131577641908685091551639621551912340460850109483324212274453931927330423485803496979079081347479931265887120687
|
10138361231492564459357357095301456263398298472223242230252227124304101075386536780755702351699998285912154717406894754435923080819393599285151490528696318
|
[
[
4.731556197607269,
1.720116444817146e-17,
0
],
[
-2.3657780988036343,
4.097647866561597,
0
],
[
0,
0,
15.512709640130181
]
] |
[
[
2.3657780988036343,
1.3658826221871991,
8.012709640130183
],
[
3.482982941673398e-16,
2.731765244374398,
7.5
]
] |
[
true,
true,
true
] |
HgTe
|
HgTe
|
AB
|
[
"Hg",
"Te"
] |
[
0.5,
0.5
] |
[
80,
52
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2562"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0564/MD_3476573323346997818100564.json
| null |
{"efermi": -2.9607900415540165, "id": "MD_3476573323346997818100564", "wf": 5.029942884360732, "hash": "3476573323346997818100564914336220556623531605754911680604734679422976733397470849267099989478826750759842296496063550173076537658516852919738416297342940"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4921221074548670665328995
|
4921221074548670665328995380012614807234938329750446510022253724963780558901780044141962550458517143102568537167167736548680249972789617404984665581169520
| 2025-04-16T15:43:59
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -79.861008
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7115061407023634416591260
|
7115061407023634416591260247935729759813653299877555084922970760712984978778922428915881013285380389374320788245636292821968021371375433039196910018704281
|
10964152720086947673086561886688213390318245102105909935146487556976350089479756103062615188498214220693938286742638306091262117075252430048613521016413408
|
[
[
2.9033600691198282,
6.5513774527283e-19,
0
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[
-1.4516800345599148,
2.514383576191112,
0
],
[
1.4759960282631127e-15,
2.5565001127215824e-15,
24.10484442193061
]
] |
[
[
-9.10447139493945e-15,
1.676255717460741,
10.86829643004447
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[
1.451680034559916,
0.8381278587303724,
13.237788028290057
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[
1.1374750519282054e-15,
1.749475869224242e-15,
8.472855575821836
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[
1.9010170314208e-15,
3.307628566077703e-15,
15.633268792593142
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[
1.5239529330374627e-15,
2.541713827342208e-15,
12.053073840958817
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[
1.4516800345599152,
0.8381278587303714,
9.650081114076057
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[
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1.676255717460742,
14.456172618636634
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[
1.4516800345599163,
0.838127858730373,
16.585527120729854
],
[
-9.642523147003902e-15,
1.6762557174607409,
7.520639867848343
]
] |
[
true,
true,
true
] |
Mn4N3O2
|
Mn4N3O2
|
A4B3C2
|
[
"Mn",
"N",
"O"
] |
[
0.4444444444444444,
0.3333333333333333,
0.2222222222222222
] |
[
25,
25,
25,
25,
7,
7,
7,
8,
8
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_12"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0892/MD_6435231412978218409600892.json
| null |
{"efermi": 0.8289286224338805, "id": "MD_6435231412978218409600892", "wf": 6.603191803185699, "hash": "6435231412978218409600892051486377570626876476411154611096142515518054178326392036795591528126936134303106416965099778276489425666186000216406672107208671"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1001428091159278690856454
|
10014280911592786908564548078732749142955102919907931565835084663851359716035392506200531624106949270307312715554870804302541159165426273855439054491778901
| 2025-04-16T17:18:49
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -18.316037
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_5201639162296672629600315
|
5201639162296672629600315172676917483358056590275694205882325502032133817529730248797658590786572774090733132742219004683441293853222684771264137281344947
|
4557007889558296558709209753292416338182450591998160826394373843384877426373238015964169748209970575920587948957642252898852351534730735568871031861212280
|
[
[
3.2853037687362474,
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0
],
[
-1.6426518843681241,
2.8451565228743427,
0
],
[
3.56610655432679e-17,
0,
18.232485982860293
]
] |
[
[
1.9442976627520873e-17,
-7.238614438259998e-17,
9.099559608173927
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[
1.6426518843681233,
0.9483855076247808,
11.477858943003254
],
[
1.6426518843681233,
0.9483855076247808,
6.859109716440383
]
] |
[
true,
true,
true
] |
BiSbTa
|
BiSbTa
|
ABC
|
[
"Bi",
"Sb",
"Ta"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
73,
83,
51
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_606"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1367/MD_1028797255292337917421367.json
| null |
{"efermi": 1.6363741354678392, "id": "MD_1028797255292337917421367", "wf": 4.195638563062888, "hash": "10287972552923379174213670230273601424527440140694125086796202486226455068209892005863422502797906451393525218963831512938809856126636165368542096433943063"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4915753855738726754874734
|
4915753855738726754874734322884518287961704365457219182958393017285119077011080455317743567448911879223978176914064587926971888397102498135095094996504356
| 2025-04-16T20:48:50
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -16.216516
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_6810763192765234722052236
|
6810763192765234722052236992246815103640803601748993137571648057737283429505082082693732494931026521841255936496634098985954519364542314558484991843507835
|
1362541662734370757211427458465562498321828150859615900638494728281967664983125109046788307139526056519622859890266626900231785195659412445058098540797929
|
[
[
3.9527952130674304,
4.591087926749848e-19,
0
],
[
2.4258275739670176e-16,
3.9527952130674304,
0
],
[
-2.544643547772117e-18,
2.468902698452835e-38,
18.705239533417508
]
] |
[
[
7.304580143780985e-16,
8.525993653395555e-16,
11.105121434231396
],
[
1.9763976065337157,
1.9763976065337154,
7.600117477664422
],
[
1.9763976065337157,
6.130034025849633e-16,
9.352619695444123
],
[
7.288561912502166e-16,
1.9763976065337157,
9.352619695444123
]
] |
[
true,
true,
true
] |
Br2Rh2
|
BrRh
|
AB
|
[
"Br",
"Rh"
] |
[
0.5,
0.5
] |
[
35,
35,
45,
45
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_982"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5571/MD_1320773739277647644435571.json
| null |
{"efermi": -1.3056174114467916, "id": "MD_1320773739277647644435571", "wf": 4.486891925101901, "hash": "13207737392776476444355719602879225426377091773304101764543195822712331095208185268172252510336807493461046728104149946429028653775639125117670011892012843"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4917440800425622500613462
|
4917440800425622500613462853593517517297117016495163394130775202004340030187980519737263655672248450345966502480922377372428440506268339890083103287463276
| 2025-04-16T22:04:30
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -17.505993
|
[] |
[] | null | 1.195081
|
unknown
| null | null | null | null | null | null |
CO_8575366716168871256176433
|
8575366716168871256176433183175395360660589021565345456091518230693892320878046900310062222218019406332049669593449927040849318962974768617791443255054914
|
915607430035772057152420372701487474425167313653314144486000491204821314646117503967990865180603135108664914534211151845889188905203162708384198617926249
|
[
[
4.778055194830263,
-2.2916865457227386e-18,
0
],
[
7.902040281405352e-19,
3.6066929520745896,
0
],
[
-9.222292669501206e-18,
0,
17.10979291
]
] |
[
[
0.11917773572266546,
-0.0003192676091182356,
7.431663965790244
],
[
2.5082036480862286,
1.8030336748002909,
9.678113788704351
],
[
0.8113988812645334,
-0.00031964563311873877,
9.810717542624348
],
[
3.200424396503469,
1.8030322339039788,
7.299073465189952
]
] |
[
true,
true,
true
] |
Se2Si2
|
SeSi
|
AB
|
[
"Se",
"Si"
] |
[
0.5,
0.5
] |
[
34,
34,
14,
14
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3095"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9448/MD_3805098308523149990279448.json
| null |
{"efermi": -1.2431115414566694, "id": "MD_3805098308523149990279448", "wf": 4.426113266943622, "hash": "3805098308523149990279448996429221511136801249166034666083489123338959918381652191517181499867116484856606706199093591659423267739548737070097708800116844"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1005175506821934734085796
|
1005175506821934734085796081693171893761638766365083886877645096080415394458764595327735522072178452392283786519884753083554365472061328390250270532980137
| 2025-04-16T20:22:40
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -9.462632
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4022214530739214729643210
|
4022214530739214729643210176941071171852532705703834070723344991410890262184549243206319443477627581437195791515098338557307695104974582991287701791608082
|
8949979885130972345236252107087942202502778103564992162384785249470971802162381957471887334619423121615331260697423624486468233560571946038966759150789932
|
[
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3.509125019341956,
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[
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0,
17.232008513008186
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[
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[
true,
true,
true
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HgO2
|
HgO2
|
A2B
|
[
"Hg",
"O"
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[
0.3333333333333333,
0.6666666666666666
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[
80,
8,
8
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_222"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9679/MD_1002147972547273274539679.json
| null |
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|
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PO_1005104344157349118262504
|
10051043441573491182625048405174361199547019989196505183068030264269145604187955817561545945423507223746786683066498555014808287102923874128308998108612706
| 2025-04-16T16:29:25
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -23.970305
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1254687872613650347610636
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0
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0,
18.85580293064
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[
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2.2894936023447467,
8.747832045871904
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[
true,
true,
true
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Te2V2
|
TeV
|
AB
|
[
"Te",
"V"
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[
0.5,
0.5
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[
52,
52,
23,
23
] | 4
| 2
| 0
|
[
0,
0,
0
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[
"c2db_atoms_691"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9894/MD_3771599571682322935279894.json
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|
PO_1005107348845872194537079
|
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| 2025-04-16T15:42:56
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -9.915175
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[] |
[] | null | 1.0066
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unknown
| null | null | null | null | null | null |
CO_1006566659988427700454422
|
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[
true,
true,
true
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ISbSe
|
ISbSe
|
ABC
|
[
"I",
"Sb",
"Se"
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[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
51,
34,
53
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| 3
| 0
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[
0,
0,
0
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[
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data/MD/3729/MD_1255765500113773397993729.json
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data/MD/9239/MD_8725991088240589083149239.json
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|
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|
PO_1003951830803755171771129
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| 2025-04-16T20:40:01
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -55.730843
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[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_5098702480008221988912243
|
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10.654238167775201
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3.9413054243221786,
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10.90546786987436
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[
true,
true,
true
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Mo2P2Se6
|
MoPSe3
|
A3BC
|
[
"Mo",
"P",
"Se"
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[
0.2,
0.2,
0.6
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[
42,
42,
15,
15,
34,
34,
34,
34,
34,
34
] | 10
| 3
| 0
|
[
0,
0,
0
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[
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9565/MD_1289107574576834668989565.json
| null |
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|
PO_4949561203068886864478726
|
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| 2025-04-16T21:28:46
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -25.109572
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_9182681582064851823663232
|
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0
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5.1612785675099687e-17,
0,
21.341805962036666
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[
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[
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13.59484548398618
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[
true,
true,
true
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I2Pt2S2
|
IPtS
|
ABC
|
[
"I",
"Pt",
"S"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
78,
78,
16,
16,
53,
53
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_464"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7130/MD_1259885655716300541097130.json
| null |
{"efermi": -0.3697197885224711, "id": "MD_1259885655716300541097130", "wf": 4.313290560401193, "hash": "12598856557163005410971302561503642892431610221952323594104532529195357376429892478327284758889866987244041145696405240833892667230659628079165360111157484"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4952826891701829385273843
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| 2025-04-16T20:47:27
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -24.796019
|
[] |
[] | null | 0.005417
|
unknown
| null | null | null | null | null | null |
CO_6889013356806744362761633
|
68890133568067443627616338979626725597941784656451273676143024124699144219275489432078438651257059987336371265885015714144570122652374078801498946079148
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0
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[
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[
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3.0078604298641745,
10.86854146425896
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] |
[
true,
true,
true
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Co2I6
|
CoI3
|
A3B
|
[
"Co",
"I"
] |
[
0.25,
0.75
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[
27,
27,
53,
53,
53,
53,
53,
53
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2393"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4489/MD_1000015557210333578834489.json
| null |
{"efermi": -2.3754952731901446, "id": "MD_1000015557210333578834489", "wf": 5.319312381012059, "hash": "10000155572103335788344898494122764210636433660929327395491102223502865007764633702011241397001974140667728876803427041131099542080078323201604320595828092"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4951735826132399837777744
|
4951735826132399837777744895329632903525476108790156555589162706690424067966401950975776473600429596829442924061871990741393731217371448907182683345798986
| 2025-04-16T21:30:02
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -37.862825
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8863940001587044648264776
|
8863940001587044648264776659907673812732629560687969518237026914798702875912668810673443303258911466898959274769708694325929339033315017510439912550420264
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0
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[
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2.0847384728882086e-15,
19.656676836945753
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[
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[
1.5079980971197167,
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[
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[
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12.149934216535566
],
[
1.507998097119716,
0.8706431073095133,
7.506610283523944
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] |
[
true,
true,
true
] |
Cr2F2N
|
Cr2F2N
|
A2B2C
|
[
"Cr",
"F",
"N"
] |
[
0.4,
0.4,
0.2
] |
[
24,
24,
7,
9,
9
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_745"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0240/MD_8297180034726547846600240.json
| null |
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PO_4951305025223857232847245
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| 2025-04-16T18:33:21
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DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -34.668286
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[] |
[] | null | 0
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unknown
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CO_1310659520074776709326776
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2.0826304643411875e-15,
13.578993184489137
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[
true,
true,
true
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Br2Ca2CuO2
|
Br2Ca2CuO2
|
A2B2C2D
|
[
"Br",
"Ca",
"Cu",
"O"
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[
0.2857142857142857,
0.2857142857142857,
0.14285714285714285,
0.2857142857142857
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[
29,
8,
8,
20,
35,
20,
35
] | 7
| 4
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|
[
0,
0,
0
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[
"c2db_atoms_916"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1940/MD_9548248812203864612261940.json
| null |
{"efermi": -1.3877086502579377, "id": "MD_9548248812203864612261940", "wf": 5.648554302529032, "hash": "9548248812203864612261940477386292094977780985020853696080478308100257723258801583020997457264719361124838861136497616733214358655904746117026871974563636"}
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{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
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PO_4959927819872543368323993
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| 2025-04-16T17:06:11
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -18.580818
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[] |
[] | null | 0
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unknown
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CO_1288832903761468198377220
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0
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[
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1.7952043884772335,
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[
true,
true,
true
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S2V
|
S2V
|
A2B
|
[
"S",
"V"
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[
0.6666666666666666,
0.3333333333333333
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[
23,
16,
16
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| 2
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[
0,
0,
0
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[
"c2db_atoms_902"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7338/MD_6529476779924339198567338.json
| null |
{"efermi": -2.8962080235230463, "id": "MD_6529476779924339198567338", "wf": 5.560224197617992, "hash": "652947677992433919856733824172004003613681129871030651941342280281551977684530178353922036635910972267058670410194043388369141586917995861010354543914066"}
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|
PO_4959220623718840168626217
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| 2025-04-17T17:56:16
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -18.070325
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[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_5278392659793935089106154
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[
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0
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0
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18.127
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[
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1.4667484481942183,
0.8468276113983972,
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[
true,
true,
true
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As2V
|
As2V
|
A2B
|
[
"As",
"V"
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[
0.6666666666666666,
0.3333333333333333
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[
23,
33,
33
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| 2
| 0
|
[
0,
0,
0
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[
"c2db_atoms_2166"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2062/MD_4898483199320887057712062.json
| null |
{"efermi": 0.07555080850947588, "id": "MD_4898483199320887057712062", "wf": 5.025871433395329, "hash": "4898483199320887057712062986995178341163777263668012512372889175019781845520417502178836342458042904372492298149581243587987851518281790559026933831699699"}
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|
PO_4968201138742782026180380
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| 2025-04-17T18:06:06
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -15.983186
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_5000152428454766263896137
|
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0
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2.0251795039373904e-20,
0,
15.000000034893306
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[
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[
3.86677652008538e-18,
2.696383184739528,
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[
true,
true,
true
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S2Sb2
|
SSb
|
AB
|
[
"S",
"Sb"
] |
[
0.5,
0.5
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[
51,
51,
16,
16
] | 4
| 2
| 0
|
[
0,
0,
0
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[
"c2db_atoms_1623"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5071/MD_7418589993125261918845071.json
| null |
{"efermi": -2.236988068614699, "id": "MD_7418589993125261918845071", "wf": 4.783834444365599, "hash": "7418589993125261918845071977029132232557600355561582228741790125531361206460938149989309374958212989107553524905080997195082920793984746049382039750958769"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4965836938707660679437935
|
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| 2025-04-16T21:22:40
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -15.068605
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[] |
[] | null | 1.068202
|
unknown
| null | null | null | null | null | null |
CO_8582639628989141194393253
|
858263962898914119439325363511096573311523995451453814273410077153591514997043282854477722352202117976611016904696722287518857773538500437421930115489137
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[
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6.471778185292452,
0
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[
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0,
16.607680082532983
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[
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9.501888493864874
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[
2.9854904036819905,
3.9435299599425733,
7.1050955586493
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] |
[
true,
true,
true
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Cd2Te4
|
CdTe2
|
A2B
|
[
"Cd",
"Te"
] |
[
0.3333333333333333,
0.6666666666666666
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[
48,
48,
52,
52,
52,
52
] | 6
| 2
| 0
|
[
0,
0,
0
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[
"c2db_atoms_3045"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2649/MD_1065967187827386060962649.json
| null |
{"efermi": -1.2527539282114868, "id": "MD_1065967187827386060962649", "wf": 4.110573673479723, "hash": "10659671878273860609626494769866485521638674192417224134610227839203350160192704822556080014242652890690929545864149046137937725510982829210413908871549597"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4944567606783350923045091
|
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| 2025-04-16T16:50:24
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -42.754804
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1323832146401758789877324
|
13238321464017587898773248625850395576995563250009666711942024397255099614339595405558275094121935864830467062013757286749160783885864050872830374463176398
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[
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0
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1.2023652087443939e-15,
2.081292729826876e-15,
19.63611401395941
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[
[
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1.5434433603795348,
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[
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12.56137652349769
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[
1.5449197891647475,
0.7709019631390776,
7.074837209062974
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] |
[
true,
true,
true
] |
NNb2S2
|
NNb2S2
|
A2B2C
|
[
"N",
"Nb",
"S"
] |
[
0.2,
0.4,
0.4
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[
41,
41,
7,
16,
16
] | 5
| 3
| 0
|
[
0,
0,
0
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[
"c2db_atoms_583"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8529/MD_5491569069066730101648529.json
| null |
{"efermi": 0.8823767587553748, "id": "MD_5491569069066730101648529", "wf": 5.432823068451512, "hash": "5491569069066730101648529346831472949344156825462951585441149212131963381825654098626159193878536270375923727482980831420606246529069249270559335114655057"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4944645511660600059670582
|
4944645511660600059670582823757226706356194693180077941026244308945071391225456201280448358107740514954075778301335998532045647759108361522200910198512434
| 2025-04-16T20:08:41
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -26.458158
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_6434305693545246445404256
|
6434305693545246445404256855184116673665962066180832254141862649698323868940024410616739557477943752058712319930409090911176975514944305390889312426913155
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[
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2.5185173765957933,
0
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[
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0,
17.326908275011306
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[
[
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[
1.4540666853363315,
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9.832487290020808
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[
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1.6790115843971956,
7.494420984986435
]
] |
[
true,
true,
true
] |
MoO2
|
MoO2
|
A2B
|
[
"Mo",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
42,
8,
8
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_882"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9538/MD_4386631325499280991309538.json
| null |
{"efermi": -2.4991401682119196, "id": "MD_4386631325499280991309538", "wf": 6.388167158995248, "hash": "4386631325499280991309538040701509091542930772493994624179382599873001455016693552026744227171318664760762586595615537649666325501736121962743059717833632"}
|
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|
PO_4944616985739042262240334
|
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| 2025-04-16T16:20:57
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -26.113993
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1267825594468374580225984
|
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2.713396809226993,
0
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[
1.4456805030715184e-17,
0,
18.85580293064
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[
[
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0.0001674930335093483,
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[
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10.648142634138475
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[
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1.8076531680497352,
8.208855419010815
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[
true,
true,
true
] |
Cl2Ta2
|
ClTa
|
AB
|
[
"Cl",
"Ta"
] |
[
0.5,
0.5
] |
[
17,
17,
73,
73
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1135"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7923/MD_1010173309526814008817923.json
| null |
{"efermi": 2.6999821600815945, "id": "MD_1010173309526814008817923", "wf": 3.468180953869447, "hash": "10101733095268140088179237207773178136299302521954671373555173095161270578698925295949417387157419599971042381409875288723310531777226485731019497801913017"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4940162269583687096309740
|
4940162269583687096309740695200051840521275037955579021165148863742884767662294388963855412586349696123227805264523915240205036339428981498247119996497892
| 2025-04-17T18:16:17
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -21.760274
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_9164294872895563381288848
|
9164294872895563381288848174556502946462761332990589445302524381705904603631576625892911646905441756790358868346354703847667749246650109800081941505540129
|
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|
[
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2.890068145532123,
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0
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[
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3.4029894890225845,
0
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[
2.4701108757013353e-15,
0,
18.85580293064
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[
[
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0.7181332059249785,
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1.4444186074071472,
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10.210558522539593
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[
0.001024789825728062,
2.1186340131876586,
8.643837568790115
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[
true,
true,
true
] |
Cl2Ir2
|
ClIr
|
AB
|
[
"Cl",
"Ir"
] |
[
0.5,
0.5
] |
[
17,
17,
77,
77
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_662"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2752/MD_1748707968923911708662752.json
| null |
{"efermi": -0.15268260598019875, "id": "MD_1748707968923911708662752", "wf": 5.375285928575004, "hash": "1748707968923911708662752177347442595883068749971795887817847930253140894927956291254678907508874438465939107206347544749074348435927196416501456116333054"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4943338417103760766964682
|
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| 2025-04-16T18:34:51
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -11.094269
|
[] |
[] | null | 1.386955
|
unknown
| null | null | null | null | null | null |
CO_7507592040378374944289028
|
7507592040378374944289028844964957388570367429255080719581146710591189386991141675783449077876066132160759862680417789373660601602171846141075133277853840
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[
[
3.71741577731905,
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0
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[
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3.219376499587373,
0
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[
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0,
19.5
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[
[
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9.925405137185415
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[
1.8587078886595245,
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11.23201411500021
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[
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2.146250999724915,
8.091361209756917
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] |
[
true,
true,
true
] |
AsBrS
|
AsBrS
|
ABC
|
[
"As",
"Br",
"S"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
33,
16,
35
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3176"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9104/MD_5897936961579570105069104.json
| null |
{"efermi": -2.3450370105048126, "id": "MD_5897936961579570105069104", "wf": 5.441074906356521, "hash": "5897936961579570105069104034319640751882325249875279619053982321563542777978974582731938398974843931377948074762284391778181921426130060129433955995543249"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1005872601296278059094923
|
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| 2025-04-16T21:30:02
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -66.422759
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1240835908929550372136209
|
12408359089295503721362094899578904343343728713211321913868268556633617724843432044732608123407067060487938004065583793397728914707155382223110341871415904
|
2712920144715768712376590753368870950392222563564847449309915944282563411218550025474090017439896227923127793434737276436349057229937533323790687369802911
|
[
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0
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[
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2.439861845009877,
0
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[
1.443855587235337e-15,
2.5008312358838045e-15,
23.579951186588744
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[
[
1.4450954094004257e-15,
2.503194757766665e-15,
11.78997064889842
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[
1.408654893001953,
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14.800668819207726
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1.4086548930019522,
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13.147122881483234
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[
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10.43281664907737
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[
1.9679675600874085e-15,
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16.078301582793582
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[
9.190427395677519e-16,
1.592070981087606e-15,
7.501648852574303
]
] |
[
true,
true,
true
] |
N2O2W3
|
N2O2W3
|
A3B2C2
|
[
"N",
"O",
"W"
] |
[
0.2857142857142857,
0.2857142857142857,
0.42857142857142855
] |
[
74,
74,
74,
7,
7,
8,
8
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2232"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2547/MD_8405039280091215302992547.json
| null |
{"efermi": 1.8892695213848854, "id": "MD_8405039280091215302992547", "wf": 7.117395295500221, "hash": "8405039280091215302992547992985052200670550723127747489709608796065872242545729789868572880847001830809130509183894210612116679617540082469562880582234097"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1006372897949277866363004
|
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| 2025-04-16T18:34:37
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -49.715681
|
[] |
[] | null | 0.827418
|
unknown
| null | null | null | null | null | null |
CO_9395181925310363072366632
|
9395181925310363072366632509518015082293967497765398453947359977524601908796115475079353313091301584525952757304878274004910812383678506203887434373348028
|
1940513258030903998226108709280234449507459875312217446860021412884568491750965952795670292144537453836529654525204759265518313967621499560550090255742358
|
[
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0
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4.770340911320737,
0
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[
1.0886985325846373e-15,
1.8846359822927533e-15,
17.77979631911228
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[
[
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[
1.075836554169246,
2.5604669545317553,
8.890291514647382
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[
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2.767476789272985,
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[
2.1251396767145856,
3.9763493920460378,
9.975059597479847
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[
1.7795878272345613,
0.9407625587159085,
9.977246823734106
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[
2.8304906197532653,
2.7605306808780816,
7.803146912776363
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[
0.37378842177492416,
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7.805462931087008
],
[
0.023408265401176943,
3.970306493129886,
7.795942241785105
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] |
[
true,
true,
true
] |
CoF6Hf
|
CoF6Hf
|
A6BC
|
[
"Co",
"F",
"Hf"
] |
[
0.125,
0.75,
0.125
] |
[
72,
27,
9,
9,
9,
9,
9,
9
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2920"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0556/MD_7562082997208458050790556.json
| null |
{"efermi": -4.002967958176787, "id": "MD_7562082997208458050790556", "wf": 6.2074369276542525, "hash": "756208299720845805079055602452558931697678922900955491350428035003870826962828716540931221054282627462890801110428568529612367028474434156339367266424776"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1006525546646902969314994
|
10065255466469029693149942889401992056893807540388772465964902049186344308818198545727176557774635827261536633291889143736117457559233512246496210516771000
| 2025-04-16T21:29:37
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -16.961073
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1045960138930945819207872
|
1045960138930945819207872474915522916855503542239403379632800620974629030923395513759701589545550216812121208200015470563800713443409525591185674394596640
|
6445356633132666990746617927735774839194654306189851580429463732887727987080582357191298709126956678005594138362993123670369031269550824694657801070524736
|
[
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3.8227840419165857,
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0
],
[
2.387626972000482e-18,
3.8227843768895515,
0
],
[
1.1407809496039345e-17,
6.323411826226348e-37,
18.662813126546318
]
] |
[
[
5.703904684253755e-18,
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9.331406906360323
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[
2.347815052130411e-16,
1.9113921884447758,
10.652500027559606
],
[
1.9113920209582929,
6.4785725089785836e-18,
8.010313334251105
]
] |
[
true,
true,
true
] |
MnSe2
|
MnSe2
|
A2B
|
[
"Mn",
"Se"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
25,
34,
34
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1481"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4763/MD_1931928654983218960124763.json
| null |
{"efermi": -2.6973728811274533, "id": "MD_1931928654983218960124763", "wf": 5.260006947368803, "hash": "1931928654983218960124763331714848353038961676061731897530050446594938599151572672918720475691620594129204136267860063840707191339163443784144665862619396"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4970234850078457264534705
|
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| 2025-04-16T17:18:25
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -34.707338
|
[] |
[] | null | 0.466981
|
unknown
| null | null | null | null | null | null |
CO_7851551520042781839000802
|
7851551520042781839000802372253177394344003082379719790800911405257899639484183849326771430805285157248619524217858129052282595046349911490624468885747061
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[
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0
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[
1.086007448225267e-15,
1.8795851466473545e-15,
17.735847576319763
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[
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10.280838430635503
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7.4662562969668995
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[
-0.9532829754074453,
1.7083399823368928,
7.467727122080108
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] |
[
true,
true,
true
] |
Cl6Cu2Re
|
Cl6Cu2Re
|
A6B2C
|
[
"Cl",
"Cu",
"Re"
] |
[
0.6666666666666666,
0.2222222222222222,
0.1111111111111111
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[
75,
29,
29,
17,
17,
17,
17,
17,
17
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2748"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8158/MD_1127104368712202127618158.json
| null |
{"efermi": -2.5557492673867115, "id": "MD_1127104368712202127618158", "wf": 5.4278076507058, "hash": "11271043687122021276181586168817913132011266677256815410326332905061477470632758763019575652360329691315935385976452438087350026182308661754462385376145785"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4975341755892405559019322
|
4975341755892405559019322831496258433000951300613379332167119024108103154092287989982525691373726369377928706146227769649605041620313348273006441654402054
| 2025-04-16T16:25:12
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -21.98792
|
[] |
[] | null | 0.08932
|
unknown
| null | null | null | null | null | null |
CO_1195725905467347805772618
|
11957259054673478057726181845038040718494222967825477811384169347896564929551779831573661534197292932970763590298358826009883987680894678736507052053417338
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0
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0
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17.763884487239118
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[
[
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0.00020768664659076374,
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[
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1.8473941802636074,
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10.269311076015082
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[
1.8473941802636074,
6.034132822620902,
7.4945771517099
]
] |
[
true,
true,
true
] |
Br4Rh2
|
Br2Rh
|
A2B
|
[
"Br",
"Rh"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
45,
35,
35,
45,
35,
35
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2512"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3375/MD_9877058883072352268573375.json
| null |
{"efermi": -1.6362849708474085, "id": "MD_9877058883072352268573375", "wf": 4.71008514686586, "hash": "9877058883072352268573375381965674839862888085914573119486960138384759171533121081503262535691297320101050843876672612284178028355237517584544345905713493"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4971958687005976932659554
|
4971958687005976932659554230409550024120672004790931917850722067752275808672701859818606062551182274835872544610521440748872954647655587645757459598203752
| 2025-04-16T21:44:51
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -17.088269
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1271841848213732366423709
|
12718418482137323664237095383707621225278016241176859273218402403404811047669761885070051801704859725263673597110905924112856771141342177535295041858799504
|
2461102152568686564788350641113212049606572926186109848704350239354454390757028908047936379823565619292416435120108764075035284969034753075875421602700041
|
[
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0
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2.8971094192713998,
0
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[
1.432298832289608e-16,
0,
19.5
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[
[
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9.683252404814931
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[
1.6726469030881423,
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12.208315877085603
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[
-1.1701739291569282e-16,
1.9314062795142664,
7.26922905238218
]
] |
[
true,
true,
true
] |
BiSbZr
|
BiSbZr
|
ABC
|
[
"Bi",
"Sb",
"Zr"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
40,
83,
51
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1247"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5005/MD_5623128926807006502115005.json
| null |
{"efermi": 0.8659691934640481, "id": "MD_5623128926807006502115005", "wf": 4.549961811483116, "hash": "5623128926807006502115005129472414537228866977940434914043170911934841284020663587747430944194356939026396704434289388450154085030117880259334998658826699"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1006636792352162494617313
|
1006636792352162494617313307877441898986834940108758511540026032420991457279285095771158865625404151295665834421083899468177640107245328518051510193343394
| 2025-04-16T17:54:59
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -20.114608
|
[] |
[] | null | 0.109752
|
unknown
| null | null | null | null | null | null |
CO_1239372607774674386327995
|
12393726077746743863279950718462068118358232307111595109676712757315635755530810402415107174379536666996485609243180218830252502554343749051500684305382732
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[
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0,
0
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[
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3.0997444804990026,
0
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[
0,
0,
20.881725274111723
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[
[
0.00011345378926231296,
2.066889309944529,
11.637319808412297
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[
1.7898012848325404,
1.0332882179124272,
7.5
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[
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0.00035829382726113246,
13.381725274111723
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[
-0.00011398723342433798,
2.067697849539278,
9.244405288091652
]
] |
[
true,
true,
true
] |
Te2Ti2
|
TeTi
|
AB
|
[
"Te",
"Ti"
] |
[
0.5,
0.5
] |
[
22,
52,
52,
22
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2525"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1663/MD_5196676829409882148561663.json
| null |
{"efermi": 0.33866815331674965, "id": "MD_5196676829409882148561663", "wf": 4.597777816799045, "hash": "5196676829409882148561663835653987235237935765884646795110937684316195342244862557060404747030533132115590125114002771644305800432300450530595456680650579"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1006899299336286578273867
|
10068992993362865782738673209176562780927366152600590521079847077982533446782818451270900265214489706417816403792492631283113034848111367720233148651483896
| 2025-04-16T16:32:54
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -22.453929
|
[] |
[] | null | 1.024733
|
unknown
| null | null | null | null | null | null |
CO_1282241314246642529416064
|
12822413142466425294160646187267802514212174349195821128489888409589789841551243183748661133833330337888871370686635959927981781694800936980082381007615932
|
2431403053713108063087671767328708194272626147498628204067697749526820463960863418902459634781929236122508055627927953635880949489191072703391380777862029
|
[
[
5.611809334557659,
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0
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[
5.429207017847037e-16,
8.770343993917812,
0
],
[
1.1125759958055494e-15,
1.1125759958055494e-15,
18.169744886120114
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] |
[
[
5.493834553826288,
8.38926141465946,
7.144772421837185
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[
2.6921215087688553,
8.022776652890137,
11.015540756727225
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[
3.0221010993633417,
5.029338389124624,
7.961513648919164
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[
0.21759694539617538,
2.6168918638685406,
10.213628260158702
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[
4.695042688918868,
5.1053722141881295,
10.255561877590411
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[
1.8917573971399226,
2.541164784016679,
7.921434197465543
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[
3.8674138091973176,
0.9425837901114538,
9.08620886004132
],
[
1.0495882782476185,
6.703028598471075,
9.080585956968054
]
] |
[
true,
true,
true
] |
Ag2I2Te4
|
AgITe2
|
A2BC
|
[
"Ag",
"I",
"Te"
] |
[
0.25,
0.25,
0.5
] |
[
53,
53,
52,
52,
52,
52,
47,
47
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3030"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4520/MD_1181279746017396176914520.json
| null |
{"efermi": -2.020442353278306, "id": "MD_1181279746017396176914520", "wf": 4.890012307783362, "hash": "11812797460173961769145204589484616259987525537494158241611666285128916845754560432671952688808353199794153313188029798661466444493057853127279466511724512"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1007295361022220398658211
|
10072953610222203986582115831921253445318543326331279868532525667582318229469897707831005585798585901848456455128126437310197108541939955765737266431175046
| 2025-04-16T22:03:29
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -23.012886
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_9239677086096404749218163
|
9239677086096404749218163233547216717593288555894532246477318940855840384758227818499069453466468981214545952751091900585220798320181348803614797905863918
|
3429165167772003989520714917038545947391138765854259797866740874568966374799573495780550217945294047319395205829853188812494730776003321941766420793289822
|
[
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4.1317075482448296,
1.038296785300266e-18,
0
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[
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3.5781636977879367,
0
],
[
4.827637506696239e-18,
0,
18.63185271432166
]
] |
[
[
2.0658537741224148,
1.1927212325959788,
8.282943299849967
],
[
2.0658537741224148,
1.1927212325959788,
10.347235813823445
],
[
1.631575666789933e-17,
2.3854424651919577,
7.468247939728443
],
[
9.558831067474876e-18,
2.3854424651919577,
11.163452428611455
]
] |
[
true,
true,
true
] |
Fe2Te2
|
FeTe
|
AB
|
[
"Fe",
"Te"
] |
[
0.5,
0.5
] |
[
26,
26,
52,
52
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1607"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6894/MD_7245550657426709952996894.json
| null |
{"efermi": -0.7581336348672002, "id": "MD_7245550657426709952996894", "wf": 4.530301069421012, "hash": "7245550657426709952996894524430902254450446034985589505952976507927529624811394376497939981131539169167180787613026439472789507450654874889946011191719933"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1007419940722800938291120
|
10074199407228009382911205846305444799572646924567700663819728994134035437154466674773243428713768142056584605780866316014548753957717272189751937159310117
| 2025-04-16T18:07:46
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -27.316101
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7139527350881365197372292
|
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0
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4.087574709585302,
0
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[
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0,
18.25642858
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[
[
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0,
9.128214082158818
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7.5200513915813
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[
2.043787187016921,
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10.736377160796454
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[
true,
true,
true
] |
Os2Te2
|
OsTe
|
AB
|
[
"Os",
"Te"
] |
[
0.5,
0.5
] |
[
76,
76,
52,
52
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2115"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8784/MD_6816042290902938625138784.json
| null |
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|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1008586486668199508850977
|
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| 2025-04-16T21:13:01
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -22.763227
|
[] |
[] | null | 0.411512
|
unknown
| null | null | null | null | null | null |
CO_7591149524212117210581186
|
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|
[
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0
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3.5529411345978295,
0
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[
1.3570913879027556e-15,
2.3502390005846255e-15,
22.162984280000003
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[
[
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[
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14.481241325877058
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[
1.645861714735975,
1.929529659079796,
11.081414391638575
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] |
[
true,
true,
true
] |
Bi2S2Se
|
Bi2S2Se
|
A2B2C
|
[
"Bi",
"S",
"Se"
] |
[
0.4,
0.4,
0.2
] |
[
83,
16,
83,
16,
34
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2705"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8464/MD_4438996486683665437768464.json
| null |
{"efermi": -1.4576824462184823, "id": "MD_4438996486683665437768464", "wf": 6.201997104016915, "hash": "4438996486683665437768464815651335487229561603939724750308634656271928317898304463660603545290568757002487147398461723195033748601661376318132624018521715"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1007915194488385994358051
|
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| 2025-04-16T21:37:17
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -12.266058
|
[] |
[] | null | 0.438074
|
unknown
| null | null | null | null | null | null |
CO_1163336301960963885237715
|
11633363019609638852377159832758512184315906118526473797482425646803640301032083840852342652492076949429510904271045911147220742633630675207119607631665677
|
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|
[
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0
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3.741293387309172,
0
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[
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0,
18.85580293064
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[
[
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0.0007670552647318394,
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10.752002781788198
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[
0.00046769613615119777,
2.4934668618160614,
8.105090329175964
]
] |
[
true,
true,
true
] |
Br2Pb2
|
BrPb
|
AB
|
[
"Br",
"Pb"
] |
[
0.5,
0.5
] |
[
35,
35,
82,
82
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2727"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1806/MD_1083875514989278168531806.json
| null |
{"efermi": -0.785573777663634, "id": "MD_1083875514989278168531806", "wf": 5.020035849266403, "hash": "10838755149892781685318064057199824249136882308965824729553060051748355653717073796969393219097225442431361767861852463598581805895208052696879252201555637"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4983557762836652428592891
|
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| 2025-04-16T16:51:20
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -48.806208
|
[] |
[] | null | 0.031826
|
unknown
| null | null | null | null | null | null |
CO_1180748885571254855448383
|
11807488855712548554483834284084495643311399392967539066594858901282319446498223764262349646400836586033051977148105519905544370276591176310328955637956256
|
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|
[
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0
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[
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5.591423396841657,
0
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[
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0,
18.411642845202184
]
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[
[
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0.00010349038793723647,
9.205386947142262
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[
0.0000224587619926701,
3.7275857654039846,
9.205523591269555
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[
3.2272015102714557,
1.8637327800762853,
10.327594394634142
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[
2.0234983962542503,
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7.750428729538563
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[
5.634113790150313,
1.8635471926148839,
7.750449243703426
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[
2.02365905160061,
3.949402277511008,
7.750429653382924
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[
4.431421976075049,
3.9512567742460813,
10.660715133741686
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[
0.8186019708456436,
1.863823716890705,
10.660697819647659
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[
4.431806933597107,
-0.22298146651143164,
10.66072401988995
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] |
[
true,
true,
true
] |
P2Rh2Se6
|
PRhSe3
|
A3BC
|
[
"P",
"Rh",
"Se"
] |
[
0.2,
0.2,
0.6
] |
[
45,
45,
15,
15,
34,
34,
34,
34,
34,
34
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2447"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6169/MD_1305445690453569319096169.json
| null |
{"efermi": -0.8682526076408084, "id": "MD_1305445690453569319096169", "wf": 4.5863086934234625, "hash": "1305445690453569319096169011697208517034617890464218172329519867035767962010361650265811301106981354432450729982716078779234510203488158519888360858054037"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4977807886650020497385656
|
4977807886650020497385656600765030426910299073340742743387614830905532482236307592506032396159635861718499704319895729891856855365213644804976483658419532
| 2025-04-16T20:48:21
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -8.373913
|
[] |
[] | null | 1.925838
|
unknown
| null | null | null | null | null | null |
CO_1231184634932727599748242
|
12311846349327275997482427757310490171113649219578750207972446254127476281778960099668377904287351380979695114239354173381601310998752399349968459823325533
|
13159229716874762410493643057715405181169098244697938544205810208418359519236122640287829436427771865060496489125582207179710212565458295822721232897655312
|
[
[
4.419541689612334,
0,
0
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[
-2.209770844806167,
3.8274353762886815,
0
],
[
0,
0,
19.027709593161607
]
] |
[
[
0,
0,
9.513854796580803
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[
2.209770844806167,
1.275811792096227,
11.527709593161607
],
[
2.209770844806167,
1.275811792096227,
7.5
]
] |
[
true,
true,
true
] |
I2Sn
|
I2Sn
|
A2B
|
[
"I",
"Sn"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
50,
53,
53
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3310"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0488/MD_7374505502614714147690488.json
| null |
{"efermi": -1.5893032544316574, "id": "MD_7374505502614714147690488", "wf": 4.913505520180333, "hash": "7374505502614714147690488868252782345036879992405621848852204850420146515129870899130565466009839430063294076055378722429185166417126703967250271808964292"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1009252574714841548292783
|
1009252574714841548292783355754872911754680599792450217232254443352013360502809981768358627769096696332859074005657261330070728885662444186242158315352085
| 2025-04-16T21:21:56
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -33.786709
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8872244332396111965821433
|
8872244332396111965821433190288067412385783480910323009554906266330077537742353933820985463329163343514100087509603053975358232445934585142350740171387464
|
12042083671270475425731843851915506337352741221353285994187777536814145625697271422311061414792182802478634379517547206742290228216415604895253319604241095
|
[
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3.5796942659305877,
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0
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[
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3.579694271659053,
0
],
[
-1.9917904517826984e-18,
0,
17.63285714
]
] |
[
[
-9.95895225071208e-19,
2.5011512362229126e-17,
8.816428568981083
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[
1.7898471329652939,
1.7898471358295265,
8.816428570085543
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[
1.2828538972379975e-19,
1.7898471358295265,
7.5239737672410385
],
[
1.7898471329652939,
-1.0284846595874212e-17,
10.10888337261669
]
] |
[
true,
true,
true
] |
O2W2
|
OW
|
AB
|
[
"O",
"W"
] |
[
0.5,
0.5
] |
[
74,
74,
8,
8
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1954"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0074/MD_5413394597162599002020074.json
| null |
{"efermi": -1.5033153000692452, "id": "MD_5413394597162599002020074", "wf": 5.205559738504891, "hash": "5413394597162599002020074406961433825167042416076534111106362422473612261533923265329583169431350981651217401458002653371845803011187096888414938659296842"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4989386821810070829334192
|
4989386821810070829334192167257324124662738148858713010085404505706163621257464699657266831825901360342352109589279661293236798999548389817334172668362625
| 2025-04-16T16:22:12
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -15.588215
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1276916391491710128269493
|
12769163914917101282694937486267583379009087791329267445229660562398842240220530130893746893257564814334263463810081981672606319762050394053813745079669221
|
4630336755766575076423896538718942237588957372617003625003616973415464495112551416095056449430142474028785624959396793628535140736729314528954782464666338
|
[
[
4.041565916520898,
2.1017596281169232e-18,
0
],
[
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4.041568528409321,
0
],
[
-5.043855639783564e-18,
3.5228856969890445e-37,
18.917371567773472
]
] |
[
[
-2.5219279100651847e-18,
3.5091179780831414e-16,
9.4586901803795
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[
-4.3234593235613505e-16,
2.0207842642046603,
10.98923324002632
],
[
2.020782958260449,
-4.120085086537048e-18,
7.9281444741656975
]
] |
[
true,
true,
true
] |
MnTe2
|
MnTe2
|
A2B
|
[
"Mn",
"Te"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
25,
52,
52
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1337"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8135/MD_4988308141230611874088135.json
| null |
{"efermi": -2.1775996283812464, "id": "MD_4988308141230611874088135", "wf": 4.968737518092458, "hash": "4988308141230611874088135880798018094497423863172919267969631928085013417436167540757263996096636486015467141135616958009817271815599938103074412648456409"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
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PO_4985525446889526950802550
|
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| 2025-04-16T18:06:12
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -29.246796
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3256819760778119579409822
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1.853090043225788,
4.582645783922843,
7.59752142149171
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[
true,
true,
true
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Cl4Re2
|
Cl2Re
|
A2B
|
[
"Cl",
"Re"
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[
0.6666666666666666,
0.3333333333333333
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[
75,
17,
17,
75,
17,
17
] | 6
| 2
| 0
|
[
0,
0,
0
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[
"c2db_atoms_1827"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4042/MD_7727055016215890700324042.json
| null |
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|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
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PO_4993420251719886459457353
|
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| 2025-04-17T18:48:22
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -31.721137
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_9497721446980926549293510
|
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0
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13.635522324757432
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[
true,
true,
true
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Br2Se2V2
|
BrSeV
|
ABC
|
[
"Br",
"Se",
"V"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
23,
23,
34,
34,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
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[
"c2db_atoms_1252"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8994/MD_2200813728968005004738994.json
| null |
{"efermi": -1.5906139836588387, "id": "MD_2200813728968005004738994", "wf": 5.3091397419474, "hash": "2200813728968005004738994169274380196308580932588315187012074052044391634218300785232208218115035726341649477371242557725902123990496181033393862687192639"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4437397809533089899501280
|
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| 2025-04-16T17:50:49
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.022141
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1947404485783937591190045
|
1947404485783937591190045832486165388118812148589572584079315483853180281711488131882509284834663856289599233314236916571135791336235149452735504585585387
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2.860878183545482,
0
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[
4.434465451792293e-19,
0,
17.899137802864846
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[
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10.295902710777295
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[
1.4304389932985615,
6.75065936620166e-20,
7.603235560250986
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] |
[
true,
true,
true
] |
O2Pd
|
O2Pd
|
A2B
|
[
"O",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
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[
46,
8,
8
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1488"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3568/MD_9304436437319523609843568.json
| null |
{"efermi": -4.83305728104142, "id": "MD_9304436437319523609843568", "wf": 7.897591360520966, "hash": "930443643731952360984356852426472028803423291087066980603404092437871140523865569870668834568039635061541811633134803841238102438957918266599658935605463"}
|
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|
PO_4437705189898552986596243
|
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| 2025-04-16T21:28:46
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -28.959194
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1204989827415180945456012
|
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0
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1.1619463914722134e-15,
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18.976024634714364
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[
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9.488011904006969
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[
4.139888855769137,
4.139888855769137,
11.13577450082701
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] |
[
true,
true,
true
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Li2Ni2Sb2
|
LiNiSb
|
ABC
|
[
"Li",
"Ni",
"Sb"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
51,
3,
51,
28,
28,
3
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1902"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4811/MD_6600338471178224896894811.json
| null |
{"efermi": -0.40892395401602594, "id": "MD_6600338471178224896894811", "wf": 3.4988434659363064, "hash": "6600338471178224896894811328400356229483947136197809361703204083092954565960406879613460646468448681834277256024826653495055789419929810518905770824978028"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4440152162199537789955529
|
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| 2025-04-16T16:09:58
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -60.362114
|
[] |
[] | null | 0.007418
|
unknown
| null | null | null | null | null | null |
CO_9963237419314080006494265
|
9963237419314080006494265050212681724142889473142281039682803697720313018019338568606979537631878088734990131502501461644410135862334395987647426269729103
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0
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[
9.659476599318104e-21,
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[
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0.7261481160902128,
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10.449247530368144
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[
3.6363675932397412,
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10.61960327889769
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] |
[
true,
true,
true
] |
P2S6W2
|
PS3W
|
A3BC
|
[
"P",
"S",
"W"
] |
[
0.2,
0.6,
0.2
] |
[
74,
74,
15,
15,
16,
16,
16,
16,
16,
16
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2400"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1490/MD_6875226071321512174551490.json
| null |
{"efermi": -1.0773129004125552, "id": "MD_6875226071321512174551490", "wf": 5.021761938348228, "hash": "6875226071321512174551490235516304367046386140858216500570227443555643022291747418341275174997845544395977482611577621454466620745388895876389429699314841"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4435813699606657070786017
|
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| 2025-04-16T21:28:46
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -25.233319
|
[] |
[] | null | 3.829588
|
unknown
| null | null | null | null | null | null |
CO_9415987898000040920879378
|
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[
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0,
17.752912271178154
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[
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10.252044828170824
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[
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1.9328465744839274,
10.252044828170824
]
] |
[
true,
true,
true
] |
Cl6Ga2
|
Cl3Ga
|
A3B
|
[
"Cl",
"Ga"
] |
[
0.75,
0.25
] |
[
31,
31,
17,
17,
17,
17,
17,
17
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3457"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8124/MD_4160400191101921891418124.json
| null |
{"efermi": -3.2573928227800413, "id": "MD_4160400191101921891418124", "wf": 6.085778707167746, "hash": "4160400191101921891418124206556403416537428251435718915785637681373931760658447979098230185707114281771080089133214983321317300450884280894352944813239782"}
|
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|
PO_4435932979885271965665008
|
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| 2025-04-16T21:43:25
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -11.570345
|
[] |
[] | null | 4.18014
|
unknown
| null | null | null | null | null | null |
CO_1222703534298597837933470
|
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0
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[
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0,
19.808326112068528
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[
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[
1.016915013969725e-15,
3.3175509835631902,
9.904162979225642
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] |
[
true,
true,
true
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Br2Rb2
|
BrRb
|
AB
|
[
"Br",
"Rb"
] |
[
0.5,
0.5
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[
35,
35,
37,
37
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3477"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2053/MD_5153748115375859918942053.json
| null |
{"efermi": -2.6279323650492725, "id": "MD_5153748115375859918942053", "wf": 3.767770708388288, "hash": "5153748115375859918942053098763219307314363581390315640428981525386639679765565070317159652837574261938587672103148988498390023858988932815215735807826208"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4441626016567724024747204
|
4441626016567724024747204758458605372997309654299618415283846904518636329940662898757567980334515715374540368311320430792869855057921138712993476199463324
| 2025-04-16T20:20:45
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -6.453145
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7307009226811046982490937
|
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0
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3.8822414200313364,
0
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[
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0,
18.865959106813637
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[
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[
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2.5881609466875557,
7.479379902155444
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[
true,
true,
true
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I2Tl
|
I2Tl
|
A2B
|
[
"I",
"Tl"
] |
[
0.6666666666666666,
0.3333333333333333
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[
81,
53,
53
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| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_410"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0814/MD_8240863537551206771260814.json
| null |
{"efermi": -2.5288475264405443, "id": "MD_8240863537551206771260814", "wf": 5.745263565925601, "hash": "824086353755120677126081407541934117007289010791248965001771443645191727494328137883948743562297436355984075475162127182865715808475648875157644891823564"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4441332357001093518242861
|
4441332357001093518242861540049256819365040836985292838027255697767789342565428674646366978129083031861891541197755072012952336136316414308155676001639715
| 2025-04-16T18:52:09
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.865574
|
[] |
[] | null | 0.813785
|
unknown
| null | null | null | null | null | null |
CO_2003118655220441028572348
|
2003118655220441028572348019028519230251032842986082062926471587328245912122695937814083496747686270962448378936225208459079973885485170375151025718767309
|
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[
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0
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3.098378235822817,
0
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[
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0,
18.232485982860293
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[
[
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10.919404232451349
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[
1.7888495085035805,
1.0327927452742722,
7.249860258214704
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[
true,
true,
true
] |
ClHfI
|
ClHfI
|
ABC
|
[
"Cl",
"Hf",
"I"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
72,
17,
53
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2910"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4502/MD_2147730773088380120214502.json
| null |
{"efermi": 1.250377932477139, "id": "MD_2147730773088380120214502", "wf": 3.0386257363498843, "hash": "2147730773088380120214502639449851735191271072989768485440437675149495317626568791110738454863064992229580910814559916641752842172712274774611659262610348"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1011470224169326555497768
|
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| 2025-04-16T20:38:45
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -20.029328
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1140216477548661908208901
|
11402164775486619082089010884422468998615536330341118220087105953168034451870513000081194215363259674482990164001676150386813205371605744995932838394737241
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6.872680225301363,
0
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[
8.958044612710702e-18,
0,
16.5885410339314
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[
[
3.535148006704125,
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[
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9.24743320481762
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[
2.7715738885086307,
4.104061281735526,
7.341108354541323
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] |
[
true,
true,
true
] |
Sb2Te4
|
SbTe2
|
A2B
|
[
"Sb",
"Te"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
51,
51,
52,
52,
52,
52
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2008"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0671/MD_5692838144959623792300671.json
| null |
{"efermi": -2.1500186290788514, "id": "MD_5692838144959623792300671", "wf": 4.704643848867428, "hash": "5692838144959623792300671187892442732978052260340764101131117634299877115839818504631298345379247137448524491458821611131937138210318711290691979082390278"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1011696098189447575557272
|
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| 2025-04-16T20:26:39
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -51.958282
|
[] |
[] | null | 0.028215
|
unknown
| null | null | null | null | null | null |
CO_1684122648556525782086779
|
1684122648556525782086779751696238564705059916254936929933390983360992765440982270385695984226249176308727872069699300686021639572533354814288227179341754
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0
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[
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8.929426588334389e-39,
18.411642845202184
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[
[
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7.677512282578948
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[
1.9133037061379154,
3.434169242213543,
7.677262094132837
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[
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3.434629163560435,
10.734237748674888
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[
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1.6876019631339048,
10.734728864076528
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[
3.92965325086544,
-0.05983756865494295,
10.734488313599156
]
] |
[
true,
true,
true
] |
Ni2P2S6
|
NiPS3
|
A3BC
|
[
"Ni",
"P",
"S"
] |
[
0.2,
0.2,
0.6
] |
[
28,
28,
15,
15,
16,
16,
16,
16,
16,
16
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2439"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2097/MD_3275458544795575443892097.json
| null |
{"efermi": -1.4679124883437393, "id": "MD_3275458544795575443892097", "wf": 5.2229684797559255, "hash": "3275458544795575443892097351203827427918041958214778735273350240525654932582611184135555673229392915889319502469561691853245175513251161311732629459548941"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1010267132895103702723449
|
10102671328951037027234496812187576611432580421150260857325176895702449455031009027280383147006505546095816464062142402205528526139534407424521029751451455
| 2025-04-16T15:44:44
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -36.849178
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1020232496441230660091250
|
10202324964412306600912508924270577612856314179376148559987034410379507903771962698383181106594450573243182281705354818368629477114682203964276259622054348
|
4329267421626836048249261373130082231912044691933982293563091365368214877257752670183652245747879110110135140478889974554484178793008051935411823757208434
|
[
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0
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[
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5.372675017925401,
0
],
[
7.140813388724984e-21,
0,
18.217071482466398
]
] |
[
[
3.10191536786761,
1.7908916726418007,
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[
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9.10854301002625
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[
4.178216832753326,
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[
1.012807520865811,
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[
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[
2.0256139027612914,
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10.713048806113774
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[
2.0891078471116145,
3.618442248604194,
10.713048806113774
],
[
-1.0128063820053124,
1.7542334267792428,
10.713048806113774
]
] |
[
true,
true,
true
] |
Br6Nb2
|
Br3Nb
|
A3B
|
[
"Br",
"Nb"
] |
[
0.75,
0.25
] |
[
41,
41,
35,
35,
35,
35,
35,
35
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1234"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9479/MD_6594868789489298136539479.json
| null |
{"efermi": -1.2431562610376856, "id": "MD_6594868789489298136539479", "wf": 4.637899970823473, "hash": "6594868789489298136539479176119200277825071759252152367553642226520584831668473172879544687630883771339257407194836820396736255793770296030983492292414145"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1010327965763989886129454
|
10103279657639898861294548558500538348424220480583865499630268058720622907991901105062076074931382796890976045055782516606671425770733210534565051119273831
| 2025-04-16T20:32:44
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -27.448427
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8226838865760914319721797
|
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Ru2S2
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RuS
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AB
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[
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[
0.5,
0.5
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44,
16,
16,
44
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[
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data/MD/3729/MD_1255765500113773397993729.json
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data/MD/3178/MD_1052291777734704043963178.json
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DS_8hgxhsfkcfa7_0
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GPAW
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DFT-PBE
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unknown
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DS_8hgxhsfkcfa7_0
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GPAW
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DFT-PBE
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HgO
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HgO
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AB
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| 2025-04-17T18:37:27
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DS_8hgxhsfkcfa7_0
| 1
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GPAW
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DFT-PBE
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unknown
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CO_1686138027193384693816926
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Ga2Te4
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GaTe2
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A2B
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data/MD/3729/MD_1255765500113773397993729.json
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PO_1013020242230391289002496
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| 2025-04-16T16:23:01
|
DS_8hgxhsfkcfa7_0
| 1
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GPAW
|
DFT-PBE
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unknown
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CO_6333170680318105669853925
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HfTe2
|
HfTe2
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A2B
|
[
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PO_4443275731326496284909028
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| 2025-04-16T21:13:40
|
DS_8hgxhsfkcfa7_0
| 1
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GPAW
|
DFT-PBE
| -20.315589
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unknown
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CO_7194431643269617252578956
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S2Zr
|
S2Zr
|
A2B
|
[
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data/MD/2338/MD_1522936963573878510302338.json
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|
End of preview. Expand
in Data Studio
Cite this dataset
Haastrup, S., Strange, M., Pandey, M., Deilmann, T., Schmidt, P. S., Hinsche, N. F., Gjerding, M. N., Torelli, D., Larsen, P. M., Riis-Jensen, A. C., Gath, J., Jacobsen, K. W., Mortensen, J. J., Olsen, T., and Thygesen, K. S. JARVIS C2DB. ColabFit, 2023. https://doi.org/10.60732/37c26dae
Cite this dataset
Haastrup, S., Strange, M., Pandey, M., Deilmann, T., Schmidt, P. S., Hinsche, N. F., Gjerding, M. N., Torelli, D., Larsen, P. M., Riis-Jensen, A. C., Gath, J., Jacobsen, K. W., Mortensen, J. J., Olsen, T., and Thygesen, K. S. JARVIS C2DB. ColabFit, 2023. https://doi.org/10.60732/37c26daeThis 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_8hgxhsfkcfa7_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS C2DB
Description
The JARVIS-C2DB dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configurations from the Computational 2D Database (C2DB), which contains a variety of properties for 2-dimensional materials across more than 30 differentcrystal structures. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Sten Haastrup, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per S Schmidt, Nicki F Hinsche, Morten N Gjerding, Daniele Torelli, Peter M Larsen, Anders C Riis-Jensen, Jakob Gath, Karsten W Jacobsen, Jens Jørgen Mortensen, Thomas Olsen, Kristian S Thygesen
Publication
https://doi.org/10.1088/2053-1583/aacfc1
Original data link
https://ndownloader.figshare.com/files/28682010
License
CC-BY-4.0
Number of unique molecular configurations
3520
Number of atoms
17990
Elements included
Ag, Al, As, Au, B, Ba, Bi, Br, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, F, Fe, Ga, Ge, H, Hf, Hg, I, In, Ir, K, 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, Te, Ti, Tl, V, W, Y, Zn, Zr
Properties included
energy, electronic band gap
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
- 20
Size of downloaded dataset files:
2 MB
Size of the auto-converted Parquet files:
2 MB
Number of rows:
3,521