JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format
•
33 items
•
Updated
Datasets:
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_1000859400539738342793454
|
10008594005397383427934549261913233858940094196273128044044137504736265833350397214435822627814187202881869769450689445268868780561341219149585946647714357
| 2025-04-16T16:33:14
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.216142
|
indirect
| null | null | null | null | null | null |
CO_1412317441752378895919528
|
1412317441752378895919528694638089834448926607638099347748911210808573996849455405810092199764354572627744531326853510879383896745379770260449918617866343
|
1957544690163789949477496471224097155157593258586848294493689904450239060192954540471373652058176718127553035605623927414311594245911899240263762577826813
|
[
[
2.33364224618342,
1.3473289790293268,
4.870739969531565
],
[
-2.33364224618342,
1.3473289790293268,
4.870739969531565
],
[
0,
-2.6946579580486874,
4.87073996953157
]
] |
[
[
0,
4.983125023727553e-12,
7.30610995429735
],
[
0,
0,
0
],
[
1.1102230246251565e-16,
7.474576513288866e-12,
10.959164931446026
],
[
0,
2.4915625118637763e-12,
3.653054977148675
],
[
1.639856089309332,
-0.1456561057282256,
6.088424961914458
],
[
-0.6937861568740885,
1.4929850847625357,
6.0884249619144555
],
[
-0.9460699324352434,
-1.3473289790218521,
6.088424961914459
],
[
0.6937861568740883,
-1.4929850847525696,
8.523794946680244
],
[
0.9460699324352436,
1.3473289790318184,
8.52379494668024
],
[
-1.639856089309332,
0.14565610573819213,
8.52379494668024
]
] |
[
true,
true,
true
] |
B2Fe2O6
|
BFeO3
|
A3BC
|
[
"B",
"Fe",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
26,
26,
5,
5,
8,
8,
8,
8,
8,
8
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-18067__1665__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/7142/MD_1246642962604835885677142.json
| null |
{"ICSD_number": "34474", "Magnetic_ordering": "AFM", "SNUMAT_id": "SM-18067", "Space_group_rlx": 167, "Structure_rlx": "Primitive cell \n 1.00000000000000 \n 2.3336422461834201 1.3473289790293268 4.8707399695315647\n -2.3336422461834201 1.3473289790293268 4.8707399695315647\n 0.0000000000000000 -2.6946579580486874 4.8707399695315701\n Fe B O \n 2 2 6\nSelective dynamics\nDirect\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 -0.0000000000000000 0.0000000000000000 T T T\n 0.7500000000000000 0.7500000000000000 0.7500000000000000 T T T\n 0.2500000000000000 0.2500000000000000 0.2500000000000000 T T T\n 0.7500000000000000 0.0472975647868683 0.4527024352131316 T T T\n 0.4527024352131316 0.7500000000000000 0.0472975647868683 T T T\n 0.0472975647868683 0.4527024352131316 0.7500000000000000 T T T\n 0.5472975647868683 0.2500000000000000 0.9527024352131317 T T T\n 0.9527024352131317 0.5472975647868683 0.2500000000000000 T T T\n 0.2500000000000000 0.9527024352131317 0.5472975647868683 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "12466429626048358856771420272404615013728366702049786412039366911134782207787939378648623534848229320887551573505036707077732283302046486681872453943489036", "id": "MD_1246642962604835885677142"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1000994938735376381499706
|
10009949387353763814997064833760339776218087597627003647582385703788539950604689490917099674398249702602682206290766216870652466254197146689239050582118204
| 2025-04-16T16:29:45
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 0.81904
|
indirect
| null | null | null | null | null | null |
CO_1077700899680707073024790
|
10777008996807070730247905449225702946573912892107079676810750676906223199622105816623918885655239349650432465731329012369041785728098259712262806428623402
|
11192318201466732728381468491099899687002783443087630171073923228138834352980397578619071881094701130285395310756001328560124400357883889610610941655581442
|
[
[
4.461560230608713,
0,
0
],
[
-2.2307801153043565,
3.863824500218531,
0
],
[
0,
0,
5.241139845908279
]
] |
[
[
0,
0,
0
],
[
2.230780115306576,
1.2879415000715624,
3.775203339021416
],
[
-2.219254033620667e-12,
2.575883000146969,
1.4659365068868637
],
[
0,
0,
3.256259377286143
],
[
0,
0,
1.9848804686221366
]
] |
[
true,
true,
true
] |
C2Na2Pd
|
C2Na2Pd
|
A2B2C
|
[
"C",
"Na",
"Pd"
] |
[
0.4,
0.4,
0.2
] |
[
46,
11,
11,
6,
6
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-17659__3614__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/5874/MD_1965597457814191201055874.json
| null |
{"ICSD_number": "411388", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-17659", "Space_group_rlx": 164, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 4.4615602306087130 0.0000000000000000 0.0000000000000000\n -2.2307801153043565 3.8638245002185312 0.0000000000000000\n -0.0000000000000000 -0.0000000000000000 5.2411398459082790\n Pd Na C \n 1 2 2\nSelective dynamics\nDirect\n -0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.6666666666669983 0.3333333333330017 0.7203019667503607 T T T\n 0.3333333333330017 0.6666666666669983 0.2796980332496394 T T T\n -0.0000000000000000 -0.0000000000000000 0.6212883977572706 T T T\n 0.0000000000000000 0.0000000000000000 0.3787116022427295 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "1965597457814191201055874173786937534738896061132106463212085500574978371947871098146271308942765340377036494271330336514939380200311157632321617615721382", "id": "MD_1965597457814191201055874"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1000945862370472078438473
|
10009458623704720784384731220709785173609013774610572620716418118065621449429819509424268770357924177150941590082481014410428605834133775345932650323921751
| 2025-04-16T21:38:17
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.586688
|
direct
| null | null | null | null | null | null |
CO_7413906560877644313143121
|
7413906560877644313143121933477080035405667672317844335310846088265647234857167207202412068334739054985086761920904543945160990132347773724883751994910716
|
11225600042753322182193953821981270235894594452384563766022947216420699060276414846255930407566504737835798242071939856438125717963470526180206270701667394
|
[
[
7.459156710134728,
0,
0
],
[
0,
7.459156710134728,
0
],
[
0,
0,
11.315459011860193
]
] |
[
[
0,
3.729578355067364,
2.8294152145804166
],
[
3.729578355067364,
0,
8.486043797279777
],
[
3.729578355067364,
3.729578355067364,
0
],
[
0,
0,
0
],
[
3.729578355067364,
3.729578355067364,
5.657729505930097
],
[
0,
0,
5.657729505930097
],
[
0,
3.729578355067364,
5.492108735244885
],
[
3.729578355067364,
0,
5.823350276615308
],
[
0,
3.729578355067364,
0.16547347090136427
],
[
3.729578355067364,
0,
11.149985540958829
],
[
2.225792984033049,
5.155173250062673,
2.8289674588719897
],
[
5.155173250062673,
2.225792984033049,
8.486491552988204
],
[
5.233363726101679,
2.3039834600720543,
2.8289674588719897
],
[
2.3039834600720543,
5.233363726101679,
8.486491552988204
],
[
5.955371339100413,
6.033561815139419,
8.486491552988204
],
[
1.503785371034315,
1.4255948949953094,
8.486491552988204
],
[
6.033561815139419,
5.955371339100413,
2.8289674588719897
],
[
1.4255948949953094,
1.503785371034315,
2.8289674588719897
]
] |
[
true,
true,
true
] |
Br12K4Sn2
|
Br6K2Sn
|
A6B2C
|
[
"Br",
"K",
"Sn"
] |
[
0.6666666666666666,
0.2222222222222222,
0.1111111111111111
] |
[
50,
50,
19,
19,
19,
19,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 18
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-17422__3307__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/9146/MD_6438263423993107761639146.json
| null |
{"ICSD_number": "30212", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-17422", "Space_group_rlx": 90, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 7.4591567101347280 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 7.4591567101347280 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 11.3154590118601934\n Sn K Br\n 2 4 12\nSelective dynamics\nDirect\n 0.0000000000000000 0.5000000000000000 0.2500486468657428 T T T\n 0.5000000000000000 0.0000000000000000 0.7499513531342572 T T T\n 0.5000000000000000 0.5000000000000000 0.0000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.5000000000000000 0.4853633184025838 T T T\n 0.5000000000000000 0.0000000000000000 0.5146366815974162 T T T\n 0.0000000000000000 0.5000000000000000 0.0146236640270558 T T T\n 0.5000000000000000 0.0000000000000000 0.9853763359729442 T T T\n 0.2983974020828484 0.6911201159051075 0.2500090766010317 T T T\n 0.6911201159051075 0.2983974020828484 0.7499909233989683 T T T\n 0.7016025979171516 0.3088798840948925 0.2500090766010317 T T T\n 0.3088798840948925 0.7016025979171516 0.7499909233989683 T T T\n 0.7983974020828484 0.8088798840948925 0.7499909233989683 T T T\n 0.2016025979171516 0.1911201159051075 0.7499909233989683 T T T\n 0.8088798840948925 0.7983974020828484 0.2500090766010317 T T T\n 0.1911201159051075 0.2016025979171516 0.2500090766010317 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "6438263423993107761639146268286042552807637078574450704619261476264502664746567727101338574352476329901588496546378335614656169100113110306825369175832580", "id": "MD_6438263423993107761639146"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1000976052329250865820617
|
10009760523292508658206171182731380142712917801573757433419451130945783189230102154051804971270321173506779339370515740626763889090325136499442513029549683
| 2025-04-16T17:25:18
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.572472
|
direct
| null | null | null | null | null | null |
CO_1240434180729422841781241
|
12404341807294228417812411032336825921325296053190438263701932004931260708124697455447866708303030839168269305436309247011454344357317184364998573580414781
|
2779632232891801307274435724517886503905719236651602558765556879153560313434447589452985978317616377851647256870183494660502143702096937966473885825670649
|
[
[
6.298628301270087,
1.4918529804146072,
2.039852243709267
],
[
-0.0138666541437993,
6.472878150476823,
2.039852243697034
],
[
-0.0138666541440427,
-0.0175733270607023,
6.786666328738203
]
] |
[
[
0,
0,
0
],
[
3.135447496491122,
3.9735789019153636,
5.433185408072252
],
[
1.6704880871227412,
2.1170235592588895,
2.8946654375399397
],
[
4.600406905859504,
5.8301342445718385,
7.971705378604564
],
[
1.2578540905090816,
1.5940890355620403,
6.430099647690451
],
[
1.0735031261459753,
5.411057408123251,
7.398689916879245
],
[
5.013040902486649,
2.3024708728672865,
7.398689916902975
],
[
5.013040902473164,
6.353068768268687,
4.436271168454053
],
[
5.197391866836269,
2.5361003957074764,
3.46768089926526
],
[
1.2578540904955955,
5.644686930963441,
3.4676808992415293
],
[
1.513152848978903,
1.9176312927616819,
5.244995017485921
],
[
2.3266468356646106,
5.448209735323165,
7.449489331127983
],
[
4.757742143998034,
3.529895818687386,
7.449489331126567
],
[
4.757742144003342,
6.0295265110690455,
5.621375798658583
],
[
3.944248157317635,
2.4989480685075622,
3.4168814850165217
],
[
1.5131528489842114,
4.417261985143342,
3.416881485017938
],
[
1.7730445092556355,
2.246994172928648,
7.3565791153611135
],
[
0.527037032888048,
4.750673718099998,
6.495728854090448
],
[
4.49785048372191,
1.6174083635996928,
6.495728854092913
],
[
4.49785048372661,
5.70016363090208,
3.509791700783391
],
[
5.743857960094197,
3.19648408573073,
4.370641962054056
],
[
1.7730445092603346,
6.329749440231035,
4.370641962051591
]
] |
[
true,
true,
true
] |
IrN6Na3O12
|
IrN6Na3O12
|
A12B6C3D
|
[
"Ir",
"N",
"Na",
"O"
] |
[
0.045454545454545456,
0.2727272727272727,
0.13636363636363635,
0.5454545454545454
] |
[
77,
11,
11,
11,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 4
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-4127__8188__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/0850/MD_9374482326166339186210850.json
| null |
{"ICSD_number": "39572", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-4127", "Space_group_rlx": 166, "Structure_rlx": "cif to poscar 'Ir', 'Na', 'N', 'O'] \n 1.00000000000000 \n 6.2986283012700870 1.4918529804146072 2.0398522437092672\n -0.0138666541437993 6.4728781504768227 2.0398522436970339\n -0.0138666541440427 -0.0175733270607023 6.7866663287382032\n Ir Na N O \n 1 3 6 12\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.2663875075235964 0.2663875075235538 0.2663875075236177 T T T\n 0.7336124924764036 0.7336124924764462 0.7336124924763823 T T T\n 0.2019660785836948 0.2019660785835100 0.8260517696073890 T T T\n 0.1739482303935702 0.7980339214169874 0.7980339214171792 T T T\n 0.7980339214184795 0.1739482303943660 0.7980339214188632 T T T\n 0.7980339214163052 0.7980339214164900 0.1739482303926110 T T T\n 0.8260517696064298 0.2019660785830126 0.2019660785828208 T T T\n 0.2019660785815205 0.8260517696056340 0.2019660785811368 T T T\n 0.2421493640676005 0.2421493640677639 0.6272736810781012 T T T\n 0.3727263189214796 0.7578506359320585 0.7578506359321082 T T T\n 0.7578506359315682 0.3727263189211172 0.7578506359314616 T T T\n 0.7578506359323995 0.7578506359322361 0.3727263189218988 T T T\n 0.6272736810785204 0.2421493640679415 0.2421493640678918 T T T\n 0.2421493640684318 0.6272736810788828 0.2421493640685384 T T T\n 0.2841328382854442 0.2841328382853590 0.9131730955661865 T T T\n 0.0868269044335790 0.7158671617144634 0.7158671617141792 T T T\n 0.7158671617138310 0.0868269044334440 0.7158671617136392 T T T\n 0.7158671617145558 0.7158671617146410 0.0868269044338135 T T T\n 0.9131730955664210 0.2841328382855366 0.2841328382858208 T T T\n 0.2841328382861690 0.9131730955665560 0.2841328382863608 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "9374482326166339186210850002606498812800058141862878124964444506444600537980324576179849545756704392978380062762777655446809237349227656739878375869804918", "id": "MD_9374482326166339186210850"}
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{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1000952679491450902747465
|
10009526794914509027474653353082701930514888871435869883168357229300009685998811570932331336484267354580338369418502958438912210640336219646887529275442637
| 2025-04-16T19:07:32
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 0.143524
|
direct
| null | null | null | null | null | null |
CO_9334678910038194255979338
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Be48P32
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Be3P2
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A3B2
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[
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[
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[
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data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/7318/MD_1307072498849905636437318.json
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0.3750000000000000 0.7500000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.5000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.5000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.5000000000000000 0.5000000000000000 0.0000000000000000 T T T\n 0.2500000000000000 0.2359885957453258 0.9859885957453258 T T T\n 0.2359885957453258 0.7500000000000000 0.9859885957453258 T T T\n 0.7359885957453258 0.7500000000000000 0.4859885957453258 T T T\n 0.2500000000000000 0.7359885957453258 0.4859885957453258 T T T\n 0.7500000000000000 0.2640114042546742 0.5140114042546742 T T T\n 0.7640114042546742 0.2500000000000000 0.0140114042546742 T T T\n 0.2640114042546742 0.2500000000000000 0.5140114042546742 T T T\n 0.7500000000000000 0.7640114042546742 0.0140114042546742 T T T\n 0.6322054486249513 0.3822054486249513 0.7644108972499168 T T T\n 0.1322054486249513 0.3677945513750487 0.2500000000000000 T T T\n 0.8822054486249513 0.1322054486249513 0.2644108972499168 T T T\n 0.3822054486249513 0.1177945513750487 0.7500000000000000 T T T\n 0.3677945513750487 0.6177945513750487 0.2355891027500832 T T T\n 0.8677945513750487 0.6322054486249513 0.7500000000000000 T T T\n 0.1177945513750487 0.8677945513750487 0.7355891027500832 T T T\n 0.6177945513750487 0.8822054486249513 0.2500000000000000 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "13070724988499056364373183762631547751864551071850950379467008517529327319888080658582228352576774492959564824966250310856815582946298670501110795931874756", "id": "MD_1307072498849905636437318"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1000985797942422720874146
|
10009857979424227208741468083105849762597571740586278969806038503235341434268896198087145534609073383864076296137697173366250741369413578146140164251518842
| 2025-04-16T16:06:20
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.999525
|
direct
| null | null | null | null | null | null |
CO_6015350134666177173700964
|
6015350134666177173700964855088247370917924121371145362386752758740293169898674969006842304567349042123318026042671012501971359042410359177604709202514060
|
7708030231561143442458950908790206720033258578713626672056293018191727862735875591393513619089248523046935102991952925368696215843582883306824514508771857
|
[
[
5.071839261943305,
0,
0
],
[
0,
6.5566771439011475,
0
],
[
0,
0,
10.966911348636394
]
] |
[
[
2.4409242441190284,
1.654373077713197,
7.843542306946661
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[
2.630915017824277,
4.93271164966377,
3.1233690416897324
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[
4.9768438750906805,
4.93271164966377,
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0.09499538685262425,
1.654373077713197,
2.3600866326284646
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[
2.5370170216003003,
3.295521346106683,
10.966114216711743
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[
2.534822240343005,
0.017182774156109727,
0.0007971319246508986
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[
0.0010973906286475185,
0.017182774156109727,
5.484252806242849
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[
5.070741871314658,
3.295521346106683,
5.482658542393546
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[
4.708073193758272,
1.6542492916836922,
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0.3637660681850325,
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2.172153562786584,
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6.5893513018575
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2.8996856991566853,
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9.839435246484193
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3.8917298376147196,
4.933834464448987,
1.1274761021522017
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3.716029055300238,
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6.610931776470398
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[
1.3558102066430666,
1.6554958924984136,
4.355979572165995
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[
4.077867971746957,
2.8913984299059585,
9.1207742977771
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[
0.9939712901963486,
6.169737001856532,
1.846137050859294
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[
1.5419483407753038,
6.169737001856532,
7.32959272517749
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[
3.5298909211680005,
2.8913984299059585,
3.637318623458903
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[
4.078601061847705,
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0.9932382000956012,
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1.8461350811509694
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[
1.5426814308760515,
3.6951712446770077,
7.329590755469165
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[
3.529157831067253,
0.4168326727264343,
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[
3.461769900688419,
1.6536687500422904,
5.827920894746875
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[
1.6100693612548862,
4.932007321992864,
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[
0.9258502697167663,
4.932007321992864,
10.622446128207716
],
[
4.145988992226539,
1.6536687500422904,
0.3444652204286788
]
] |
[
true,
true,
true
] |
Cd4Na4O16P4
|
CdNaO4P
|
A4BCD
|
[
"Cd",
"Na",
"O",
"P"
] |
[
0.14285714285714285,
0.14285714285714285,
0.5714285714285714,
0.14285714285714285
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[
48,
48,
48,
48,
11,
11,
11,
11,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 4
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-11802__4237__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/7481/MD_9384301755089284516697481.json
| null |
{"ICSD_number": "10153", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-11802", "Space_group_rlx": 33, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 5.0718392619433050 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 6.5566771439011475 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 10.9669113486363941\n Cd Na P O \n 4 4 4 16\nSelective dynamics\nDirect\n 0.4812700320443069 0.2523188257411839 0.7152006665871256 T T T\n 0.5187299679556931 0.7523188257411838 0.2847993334128744 T T T\n 0.9812700320443069 0.7523188257411838 0.7847993334128744 T T T\n 0.0187299679556931 0.2523188257411839 0.2152006665871256 T T T\n 0.5002163693626653 0.5026206527756353 0.9999273148200700 T T T\n 0.4997836306373347 0.0026206527756354 0.0000726851799299 T T T\n 0.0002163693626653 0.0026206527756354 0.5000726851799300 T T T\n 0.9997836306373347 0.5026206527756353 0.4999273148200701 T T T\n 0.9282772877061459 0.2522999463565828 0.8991607032843566 T T T\n 0.0717227122938540 0.7522999463565828 0.1008392967156433 T T T\n 0.4282772877061388 0.7522999463565828 0.6008392967156434 T T T\n 0.5717227122938541 0.2522999463565828 0.3991607032843567 T T T\n 0.2326787903519679 0.2524900732741299 0.8971929227555587 T T T\n 0.7673212096480322 0.7524900732741299 0.1028070772444413 T T T\n 0.7326787903519678 0.7524900732741299 0.6028070772444413 T T T\n 0.2673212096480321 0.2524900732741299 0.3971929227555587 T T T\n 0.8040215316651218 0.4409853293745694 0.8316629913226353 T T T\n 0.1959784683348783 0.9409853293745695 0.1683370086773647 T T T\n 0.3040215316651217 0.9409853293745695 0.6683370086773647 T T T\n 0.6959784683348782 0.4409853293745694 0.3316629913226353 T T T\n 0.8041660729376042 0.0635737681722153 0.8316631709272900 T T T\n 0.1958339270623959 0.5635737681722153 0.1683368290727101 T T T\n 0.3041660729376041 0.5635737681722153 0.6683368290727100 T T T\n 0.6958339270623958 0.0635737681722153 0.3316631709272899 T T T\n 0.6825472421146922 0.2522114043056841 0.5314095016799336 T T T\n 0.3174527578853078 0.7522114043056840 0.4685904983200664 T T T\n 0.1825472421146922 0.7522114043056840 0.9685904983200664 T T T\n 0.8174527578853078 0.2522114043056841 0.0314095016799337 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "9384301755089284516697481479309133658315146367994006627012611714642488767105853265231922379901947980226841690468948280697280177692042821216378713341802402", "id": "MD_9384301755089284516697481"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1001107395254316060913970
|
10011073952543160609139700426025632677054293427316716598232979836564871036026134242778843924493129582028485098756794815869921900162679583116729169244756599
| 2025-04-16T17:20:02
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1233068267155793236178163
|
12330682671557932361781636358517035314737486122454984429434985539887890132083375494523766756062379454443861715520581916814821812931924154130257314268438403
|
10129439218552218571108985851689006628742211775953648172935202900150192375560535534923783113685693135494338699045258787824132360099418825810750984295505014
|
[
[
8.960612115717455,
1.79145958e-8,
0
],
[
-4.480306073373222,
7.760117716716211,
0
],
[
0,
0,
4.50436329683961
]
] |
[
[
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5.173411817118246,
1.1260908242099026
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[
4.480306052691686,
2.5867059175125604,
3.3782724726297078
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[
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6.3303097996817455,
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[
7.454533669800364,
0.2510114992988537,
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[
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[
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[
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7.509106235331953,
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[
3.509884499865614,
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3.3782724726297078
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[
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[
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[
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3.3782724726297078
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[
5.550673603927622,
4.917134079612549,
3.3782724726297078
]
] |
[
true,
true,
true
] |
Li2Mo6Se6
|
LiMo3Se3
|
A3B3C
|
[
"Li",
"Mo",
"Se"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
3,
3,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-9501__8627__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/0663/MD_7116545449579456991200663.json
| null |
{"ICSD_number": "604519", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-9501", "Space_group_rlx": 176, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 8.9606121157174545 0.0000000179145958 0.0000000000000000\n -4.4803060733732218 7.7601177167162110 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 4.5043632968396103\n Li Mo Se\n 2 6 6\nSelective dynamics\nDirect\n 0.3333333333330017 0.6666666666669983 0.2500000000000000 T T T\n 0.6666666666669983 0.3333333333330017 0.7500000000000000 T T T\n 0.9676536499485238 0.8157491952358384 0.2500000000000000 T T T\n 0.8480955452873076 0.0323463500514762 0.2500000000000000 T T T\n 0.1842508047641545 0.1519044547126995 0.2500000000000000 T T T\n 0.0323463500514762 0.1842508047641545 0.7500000000000000 T T T\n 0.1519044547126924 0.9676536499485238 0.7500000000000000 T T T\n 0.8157491952358455 0.8480955452873005 0.7500000000000000 T T T\n 0.3026316618374736 0.9362733464536319 0.2500000000000000 T T T\n 0.6336416846161441 0.6973683381625264 0.2500000000000000 T T T\n 0.0637266535463681 0.3663583153838630 0.2500000000000000 T T T\n 0.6973683381625264 0.0637266535463681 0.7500000000000000 T T T\n 0.3663583153838559 0.3026316618374736 0.7500000000000000 T T T\n 0.9362733464536319 0.6336416846161370 0.7500000000000000 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "7116545449579456991200663168401399671142782445544922253401900130919118187950534502881238496807092356658264812685136456625523275955077401539353334562166603", "id": "MD_7116545449579456991200663"}
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{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1001186568819124423740893
|
10011865688191244237408939621689747780348620003844912843987955606974652031114242593417204142697126879651344283626534203251092068012676189477390422229301352
| 2025-04-16T18:11:35
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.282528
|
direct
| null | null | null | null | null | null |
CO_1647100867111309038543812
|
1647100867111309038543812194841658302243842085395922099629911185293504379143265421203578851467854526854462887709211024267721723712567029115367850509084236
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10610205535736839266599176100867573613289667772538781538116522861461533693124435770146597695408315770940375658286859126377579374658892843811034467450968527
|
[
[
5.031765496053816,
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0.0000050378804805
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[
-0.000044442424209,
5.810207985293895,
-0.0000050378804792
],
[
0.0000015440519553,
-0.0000026743764353,
5.210486342947833
]
] |
[
[
3.354496176526406,
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3.586178664523919
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[
1.6772412888328823,
2.905063880367882,
3.7462363402835943
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1.2825879978183345
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[
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[
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1.282596538962475
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[
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[
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0.24614813324681395
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[
2.568889156095283,
1.3606844720340396,
2.41733036475916
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[
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2.41730560510443
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[
2.5688930050574963,
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2.417305605104429
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[
3.376675872374891,
2.9050397531920344,
0.07827899252165203
],
[
0.8275448918090829,
1.4332982955749294,
0.07827899252165137
]
] |
[
true,
true,
true
] |
LiMo3O8Y
|
LiMo3O8Y
|
A8B3CD
|
[
"Li",
"Mo",
"O",
"Y"
] |
[
0.07692307692307693,
0.23076923076923078,
0.6153846153846154,
0.07692307692307693
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[
3,
39,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-20197__8626__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/9997/MD_3763985576025107281509997.json
| null |
{"ICSD_number": "28526", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-20197", "Space_group_rlx": 8, "Structure_rlx": "cif to poscar 'Li', 'Y', 'Mo', 'O'] \n 1.00000000000000 \n 5.0317654960538158 -2.9051424809153232 0.0000050378804805\n -0.0000444424242090 5.8102079852938946 -0.0000050378804792\n 0.0000015440519553 -0.0000026743764353 5.2104863429478332\n Li Y Mo O \n 1 1 3 8\nSelective dynamics\nDirect\n 0.6666665866266399 0.3333334133733601 0.6882614691208175 T T T\n 0.3333362431453821 0.6666637568546179 0.7189804891472633 T T T\n 0.8536054573769576 0.1463945426229643 0.2461544567159635 T T T\n 0.2927962388776777 0.1463917260605925 0.2461566381667950 T T T\n 0.8536082739394075 0.7072037611224005 0.2461566381667950 T T T\n 0.9999997711752471 0.0000002288247529 0.5221854798981056 T T T\n 0.6666703018176250 0.3333296981823750 0.0472405909382800 T T T\n 0.5105385365481041 0.4894614634520593 0.4639356289355092 T T T\n 0.9789337667744675 0.4894648355584224 0.4639304241705133 T T T\n 0.5105351644415776 0.0210662332253690 0.4639304241705133 T T T\n 0.1644634733035346 0.8355365266967070 0.0150207300743688 T T T\n 0.6710791639509139 0.8355329779775431 0.0150235152475275 T T T\n 0.1644670220224569 0.3289208360488445 0.0150235152475275 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "3763985576025107281509997869151409583194299701427128396093323064297936913767138365458093645803764907080467799452357645225657238283588962735735017140439935", "id": "MD_3763985576025107281509997"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1001171812994818422966910
|
10011718129948184229669109898367746422445311306116476911028445818000037601723117514868178095427683096555327120203922821210299965648495632617994523598258519
| 2025-04-16T17:31:20
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.465651
|
direct
| null | null | null | null | null | null |
CO_7832147397754905124505968
|
7832147397754905124505968654029587322040840091999244056371078335121703317367110098743419517778141897860286943669931626854424458376432395779348109447379239
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[
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10.147490761708458,
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0
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[
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8.787984785819253,
0
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[
0,
0,
6.112498396802141
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[
[
7.08682788360652,
1.2801378631152986,
4.524863735364561
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[
2.6389633514375945,
2.0105428718087097,
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5.497304044919167,
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[
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0.9830617227706447
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4.039310921171715
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1.8473090956719067
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5.071259984241631,
3.1583201044700107
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7.939653391665091,
3.1583201044700107
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[
1.6560677076291868,
4.5650561927525475,
3.1583201044700107
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[
5.073745381718511,
2.9293282599448105,
3.237559854628497
],
[
1.713420488506854e-9,
5.858656522886403,
0.18131065622803408
]
] |
[
true,
true,
true
] |
Fe2La6Ni2S14
|
FeLa3NiS7
|
A7B3CD
|
[
"Fe",
"La",
"Ni",
"S"
] |
[
0.08333333333333333,
0.25,
0.08333333333333333,
0.5833333333333334
] |
[
57,
57,
57,
57,
57,
57,
28,
28,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-12432__6856__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/6715/MD_8777528792766429552186715.json
| null |
{"ICSD_number": "603955", "Magnetic_ordering": "AFM", "SNUMAT_id": "SM-12432", "Space_group_rlx": 173, "Structure_rlx": "Primitive cell \n 1.00000000000000 \n 10.1474907617084575 -0.0000000029880388 -0.0000000000000000\n -5.0737453782765263 8.7879847858192530 0.0000000000000000\n 0.0000000000000000 -0.0000000000000000 6.1124983968021409\n La Ni Fe S \n 6 2 2 14\nSelective dynamics\nDirect\n 0.7712168464183160 0.1456691035111282 0.7402641999434834 T T T\n 0.3744522570928122 0.2287831535816839 0.7402641999434834 T T T\n 0.8543308964888716 0.6255477429071878 0.7402641999434834 T T T\n 0.2287831535816839 0.8543308964888716 0.2402641999434833 T T T\n 0.6255477429071878 0.7712168464183160 0.2402641999434833 T T T\n 0.1456691035111282 0.3744522570928122 0.2402641999434833 T T T\n 0.0000000000000000 0.0000000000000000 0.5429658094188419 T T T\n 0.0000000000000000 0.0000000000000000 0.0429658094190408 T T T\n 0.6666666666669983 0.3333333333330017 0.1608281358871113 T T T\n 0.3333333333330017 0.6666666666669983 0.6608281358871113 T T T\n 0.8634277650413242 0.0893570546911102 0.3022183362270260 T T T\n 0.2259292896497861 0.1365722349586759 0.3022183362270260 T T T\n 0.9106429453088899 0.7740707103502139 0.3022183362270260 T T T\n 0.1365722349586759 0.9106429453088899 0.8022183362270260 T T T\n 0.7740707103502139 0.8634277650413242 0.8022183362270260 T T T\n 0.0893570546911102 0.2259292896497861 0.8022183362270260 T T T\n 0.9034669024352406 0.4229325484594234 0.0166987211187609 T T T\n 0.5194656460241827 0.0965330975647593 0.0166987211187609 T T T\n 0.5770674515405765 0.4805343539758172 0.0166987211187609 T T T\n 0.0965330975642620 0.5770674515405765 0.5166987211190666 T T T\n 0.4805343539758172 0.9034669024362425 0.5166987211190666 T T T\n 0.4229325484594234 0.5194656460241827 0.5166987211190666 T T T\n 0.6666666666669983 0.3333333333330017 0.5296622828273104 T T T\n 0.3333333333330017 0.6666666666669983 0.0296622828274098 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "8777528792766429552186715727912366192724315997552015552595512894750215274218647032304829527267647030167229959524664395222360009989160340520032082564840632", "id": "MD_8777528792766429552186715"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1001222746802634663781995
|
10012227468026346637819958800820775383111219706604682015578582863715602564636697036336551714532684323993646120287570245017697334061205444439223039878442871
| 2025-04-16T17:25:18
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.732944
|
indirect
| null | null | null | null | null | null |
CO_5571313697836411093546216
|
5571313697836411093546216323748177078784976031923832396588647815432124335794223069231950173750483238111918243177300507240656683434028930524384598802740939
|
11627289013074499400477904250397655394603977941684588540250714253100474657114337758355371182303724996913309393343643858465508689042561520637676514881082342
|
[
[
-4.215873498361992,
4.215873498361992,
1.8892740791959055
],
[
4.215873498361992,
-4.215873498361992,
1.8892740791959055
],
[
4.215873498361992,
4.215873498361992,
-1.8892740791959055
]
] |
[
[
1.329086143455616,
1.329086143455616,
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],
[
2.886787354906376,
2.8867873549063763,
1.8892740791959055
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[
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1.8892740791959055
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[
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1.8892740791959055
],
[
4.215873498361992,
1.2504845894661525,
9.135955704926662e-17
],
[
1.2504845894661525,
4.215873498361992,
9.135955704926662e-17
],
[
2.9653889088958394,
8.544984963932635e-17,
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],
[
8.544984963932635e-17,
2.9653889088958394,
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[
2.6084514766663727,
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[
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],
[
5.823295520057611,
-3.240630365645228e-17,
3.435655632906325e-17
]
] |
[
true,
true,
true
] |
Cu4Li4O4
|
CuLiO
|
ABC
|
[
"Cu",
"Li",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
29,
29,
29,
29,
3,
3,
3,
3,
8,
8,
8,
8
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-4574__5986__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/5359/MD_8788997504642930873845359.json
| null |
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PO_1001299098957627702956552
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| 2025-04-16T20:19:02
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DS_1nbddfnjxbjc_0
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VASP
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DFT-HSE06
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indirect
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CO_2842187778066721453953926
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H6I6N4
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H3I3N2
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A3B3C2
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data/MD/0533/MD_1235333423490469713120533.json
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PO_1001242672141745815604055
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DS_1nbddfnjxbjc_0
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VASP
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DFT-PBE
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direct
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CO_9446937889585267676597871
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Co4O16S4
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CoO4S
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A4BC
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data/MD/1367/MD_3705080176345577105981367.json
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{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
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PO_1001211318499061662594375
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| 2025-04-16T21:13:40
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DS_1nbddfnjxbjc_0
| 1
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VASP
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DFT-PBE
| null | null | null | null | 0.961268
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indirect
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CO_3082592450974489436440986
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K4O10S4
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K2O5S2
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A5B2C2
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data/MD/5750/MD_3594208559504778576845750.json
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data/MD/7768/MD_1105131518592121776497768.json
| null |
{"ICSD_number": "60025", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-3768", "Space_group_rlx": 11, "Structure_rlx": "cif to poscar ['K', 'S', 'O'] \n 1.00000000000000 \n 7.4958297756815586 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 6.8288415881279461 -1.8318115982675691\n 0.0000000000000000 -0.1585134805822934 7.6312134193637462\n K S O \n 4 4 10\nSelective dynamics\nDirect\n 0.2500000000000000 0.8075508495697074 -0.0059269432861991 T T T\n 0.7500000000000000 0.1924491504302927 0.0059269432861919 T T T\n 0.2500000000000000 0.3691276573687077 0.4635171644694129 T T T\n 0.7500000000000000 0.6308723426312929 0.5364828355305862 T T T\n 0.2500000000000000 0.2761959801499573 0.9328844114933298 T T T\n 0.7500000000000000 0.7238040198500424 0.0671155885066700 T T T\n 0.2500000000000000 0.8919285066732464 0.5689657511405172 T T T\n 0.7500000000000000 0.1080714933267543 0.4310342488594829 T T T\n 0.9096951770496458 0.8626040554655595 0.1236304116347172 T T T\n 0.5903048229503542 0.8626040554655595 0.1236304116347172 T T T\n 0.0903048229503538 0.1373959445344410 0.8763695883652830 T T T\n 0.4096951770496462 0.1373959445344410 0.8763695883652830 T T T\n 0.9122378496670934 0.2298556973763024 0.4389863896470501 T T T\n 0.5877621503329066 0.2298556973763023 0.4389863896470501 T T T\n 0.0877621503329067 0.7701443026236977 0.5610136103529502 T T T\n 0.4122378496670932 0.7701443026236977 0.5610136103529502 T T T\n 0.2500000000000000 0.4228059479250796 0.8198173060688391 T T T\n 0.7500000000000000 0.5771940520749207 0.1801826939311611 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "11051315185921217764977682862621553432409855585747639312810978457848758459915025063709318982228865609196491601917216824308618907820538300515799866615945533", "id": "MD_1105131518592121776497768"}
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{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1001217216528375548147703
|
10012172165283755481477030511531238518520935090961065828015944854131009126474290598472270352910180309262350245541942852186969989862309972218765749515723720
| 2025-04-16T15:09:27
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.408543
|
indirect
| null | null | null | null | null | null |
CO_1230315309786320850943495
|
12303153097863208509434954780002380142250767498776970335188236149023240405463242836663020267247013497363880266536228320447041971821003094399658383835838167
|
7857893891399014508827468647498820370949707017780925802392999430406190115300223009210691680889838555189166804109836138046577044789981712605359549644168049
|
[
[
5.9841018164520845,
0.3452167965696527,
3.0534179255138354
],
[
0.0482186969520265,
6.738537606713161,
0.3266165237858115
],
[
0.0064289158546242,
-0.0446905261177248,
6.84848853917564
]
] |
[
[
4.811247862615563,
1.0756274423587222,
3.907402097662329
],
[
1.2275015666431721,
5.963436434806366,
6.321120890812957
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[
4.807598892539502,
4.4845999362565445,
6.493377589457451
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[
1.2311505367192352,
2.554463940908546,
3.735145399017838
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[
4.25007507314568,
1.0296336812255953,
7.155617967587737
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[
1.7886743561130576,
6.009430195939541,
3.0729050208875517
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[
1.8059805992722722,
2.632714922005366,
7.071730647484191
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[
4.232768829986465,
4.406348955159722,
3.156792340991095
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[
3.69397909342231,
6.679496201801677,
6.727799504077176
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[
2.3447703358364227,
0.35956767536340994,
3.5007234843981103
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[
4.934237669789323,
1.9907227498148337,
6.270767708579035
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[
1.1045117594694127,
5.0483411273502545,
3.9577552798962516
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[
5.0233274014156555,
0.6312414036318262,
8.315388451903996
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[
1.0154220278430792,
6.407822473533263,
1.9131345365712882
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[
3.039613756363964,
1.8555942371172822,
7.880600711003487
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[
2.9991356728947727,
5.1834696400478055,
2.347922277471801
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[
0.8460627505933025,
2.825274535368848,
1.3058406330309584
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[
5.192686678665433,
4.213789341796241,
8.922682355444326
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[
1.397229283137495,
1.728455439390731,
6.00049057142269
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4.641520146121241,
5.3106084377743565,
4.2280324170525985
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[
2.397580523854083,
3.8745812278438674,
6.5836806529405525
],
[
3.6411689054046548,
3.164482649321222,
3.6448423355347366
]
] |
[
true,
true,
true
] |
Ag4O14S4
|
Ag2O7S2
|
A7B2C2
|
[
"Ag",
"O",
"S"
] |
[
0.18181818181818182,
0.6363636363636364,
0.18181818181818182
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[
47,
47,
47,
47,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-2418__433__Band_gap_GGA"
] | null |
data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/1368/MD_3520039952725221075051368.json
| null |
{"ICSD_number": "423166", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-2418", "Space_group_rlx": 2, "Structure_rlx": "cif to poscar ['Ag', 'S', 'O'] \n 1.00000000000000 \n 5.9841018164520845 0.3452167965696527 3.0534179255138354\n 0.0482186969520265 6.7385376067131606 0.3266165237858115\n 0.0064289158546242 -0.0446905261177248 6.8484885391756398\n Ag S O \n 4 4 14\nSelective dynamics\nDirect\n 0.8028168761332777 0.1198669285980339 0.2068947227597964 T T T\n 0.1971831238667222 0.8801330714019659 0.7931052772402036 T T T\n 0.7977275677413586 0.6283781579153218 0.5625099936783877 T T T\n 0.2022724322586418 0.3716218420846784 0.4374900063216124 T T T\n 0.7084733898605672 0.1212987742820428 0.7231864968322800 T T T\n 0.2915266101394330 0.8787012257179643 0.2768135031677200 T T T\n 0.2977769154437291 0.3812872773407246 0.8816483398396843 T T T\n 0.7022230845562712 0.6187127226592753 0.1183516601603156 T T T\n 0.6088130567301175 0.9644585494790390 0.6649395233057311 T T T\n 0.3911869432698820 0.0355414505209608 0.3350604766942689 T T T\n 0.8219110501911269 0.2568779004709895 0.5369402586896855 T T T\n 0.1780889498088731 0.7431220995290105 0.4630597413103145 T T T\n 0.8380917555857016 0.0562973315085898 0.8378427430570229 T T T\n 0.1619082444142982 0.9437026684914104 0.1621572569429768 T T T\n 0.5049076369497590 0.2555617020502235 0.9134038804464153 T T T\n 0.4950923630502412 0.7444382979497763 0.0865961195535848 T T T\n 0.1379401548266295 0.4129305523539581 0.1094813469820921 T T T\n 0.8620598451733705 0.5870694476460420 0.8905186530179076 T T T\n 0.2306598762340903 0.2497361343384822 0.7614266407459104 T T T\n 0.7693401237659099 0.7502638656615176 0.2385733592540898 T T T\n 0.3953331534938893 0.5597650501052343 0.7583767967195010 T T T\n 0.6046668465061111 0.4402349498947659 0.2416232032804992 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "3520039952725221075051368433446610212708560658486053869019319805916441081410033277210402751009587389289725582576379968565415835186924028726976554047037099", "id": "MD_3520039952725221075051368"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
|
PO_1001276909693714753344994
|
10012769096937147533449943721222207669451500004585542673052757716093037486853765122233245319512315963987671171792753639145802899291980972738757402564202262
| 2025-04-16T22:04:30
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.374556
|
indirect
| null | null | null | null | null | null |
CO_1276640755545553086308486
|
12766407555455530863084868097609798164655079485578021458051025629020938728126594085816834282824866156863786422454321443395012709141923645507278771270815566
|
6708723418920117688893095720642064075977922635804979834506355007579648591101167176610406288624089565473386485284684605876444173100676680248241512362586874
|
[
[
6.537271296988837,
0.0313431578513971,
0.0302175910414569
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[
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6.3963030836428425,
0.0310731946048615
],
[
-2.032435563685739,
-2.5259991649620273,
12.182136164899811
]
] |
[
[
0.8734275454115621,
4.265922094535199,
4.329311327154822
],
[
2.1724843234666493,
-0.3642750180029854,
7.914115623391307
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[
5.1729254826452085,
4.784440543279632,
1.1372225722961047
],
[
-2.1270136137669966,
-0.8827934667474199,
11.106204378250025
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[
0.5382776308484674,
3.5385700552819794,
7.252029117468063
],
[
2.5076342380297434,
0.36307702125023267,
4.991397833078068
],
[
3.414880119443396,
3.0583849481689853,
10.593617047082704
],
[
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0.8432621283632274,
1.6498099034634244
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[
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3.9413303143526006,
3.9844548613606245
],
[
4.737209549004082,
-0.03968323782038763,
8.258972089185505
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[
1.2105478715880578,
4.70124160325562,
1.5219803490331998
],
[
1.8353639972901532,
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10.721446601512929
],
[
3.783455894259339,
3.237279924217646,
7.2515200891691824
],
[
-0.737544025381128,
0.6643671523145667,
4.991906861376947
],
[
0.14938146149196072,
2.26038466335604,
10.35935132014086
],
[
2.8965304073862503,
1.6412624131761715,
1.88407563040527
]
] |
[
true,
true,
true
] |
K4Sb4Se8
|
KSbSe2
|
A2BC
|
[
"K",
"Sb",
"Se"
] |
[
0.25,
0.25,
0.5
] |
[
51,
51,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34,
19,
19,
19,
19
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-9275__8317__Band_gap_GGA"
] | null |
data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/9744/MD_1268333774639989695659744.json
| null |
{"ICSD_number": "100125", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-9275", "Space_group_rlx": 2, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 6.5372712969888367 0.0313431578513971 0.0302175910414569\n -1.4589238644248863 6.3963030836428425 0.0310731946048615\n -2.0324355636857390 -2.5259991649620273 12.1821361648998110\n Sb Se K \n 4 8 4\nSelective dynamics\nDirect\n 0.4225579534784828 0.8039869969816993 0.3522830594911183 T T T\n 0.5774420465215172 0.1960130030183008 0.6477169405088817 T T T\n 0.9926191183540951 0.7782466027197491 0.0889043917191984 T T T\n 0.0073808816459050 0.2217533972802509 0.9110956082808016 T T T\n 0.4416277385615071 0.7849270933438731 0.5922027057566449 T T T\n 0.5583722614384928 0.2150729066561269 0.4077972942433552 T T T\n 0.9732224480803672 0.8150250528399872 0.8651096190703419 T T T\n 0.0267775519196328 0.1849749471600129 0.1348903809296580 T T T\n 0.0085363523517641 0.7445550254554283 0.3251532536279811 T T T\n 0.9914636476482360 0.2554449745445719 0.6748467463720189 T T T\n 0.3974351791187898 0.7812087414794404 0.1219569494186744 T T T\n 0.6025648208812101 0.2187912585205596 0.8780430505813255 T T T\n 0.9265511854624349 0.7350058428880661 0.5910854112370981 T T T\n 0.0734488145375651 0.2649941571119339 0.4089145887629019 T T T\n 0.4394296520822318 0.6859397260478791 0.8475326770502382 T T T\n 0.5605703479177682 0.3140602739521209 0.1524673229497619 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "12683337746399896956597442295405959067859011335372295852288487502654145556792856008514656501907548998657626554150341722014096904382719711613871917198936815", "id": "MD_1268333774639989695659744"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
|
PO_1001217989763544492604698
|
10012179897635444926046983173042060917138685896292726443313774444118650919932380954785276905993839302498904710168654211375358146019812349670929082585121852
| 2025-04-16T21:44:51
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.622832
|
indirect
| null | null | null | null | null | null |
CO_6978900633158133189931849
|
6978900633158133189931849882227474817832179254742310230349479282984245952263525748108354462167082649376207849714538090536223934348903573812548125362220177
|
13271723141396345650854217216283587805633353482354955865421596311831834335513734429774181668255267855430601117741660351898475831604906178953007291690074203
|
[
[
5.884854895040609,
3.337406112447961,
-2.652358159694114
],
[
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10.41057693078365,
0.0433528127422549
],
[
-0.0583161883592758,
0.0391601984326346,
6.879441157578978
]
] |
[
[
1.4949003656043443,
1.163486293614691,
6.112665639027254
],
[
3.8265765967249235,
12.623656948049554,
-1.842229828400136
],
[
3.790515485339721,
4.349109696354341,
1.4577079019038035
],
[
1.5309614769895432,
9.438033545309906,
2.812727908723318
],
[
1.1205371737333294,
2.835350522633172,
2.8318560734990808
],
[
4.200939788595935,
10.951792719031072,
1.4385797371280415
],
[
1.5576033151771147,
8.04649043671399,
-0.6450933765021678
],
[
3.7638736471521543,
5.740652804950186,
4.915529187129284
],
[
1.0685769180396518,
6.1220721733334065,
2.7078207650239507
],
[
4.252900044289611,
7.665071068330839,
1.56261504560317
],
[
0.8611831471161729,
4.4847195991695665,
6.18951123190732
],
[
4.460293815213092,
9.30242364249475,
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[
2.2615852702419112,
10.992603108299598,
1.1010793361585094
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[
3.0598916920873545,
2.7945401333646465,
3.169356474468611
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true,
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true
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Na4O18Te8
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Na2O9Te4
|
A9B4C2
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[
"Na",
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[
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8,
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8,
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| 3
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[
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data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/8245/MD_1453498104686891548328245.json
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{"ICSD_number": "75338", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-2879", "Space_group_rlx": 2, "Structure_rlx": "cif to poscar ['Te', 'Na', 'O'] \n 1.00000000000000 \n 5.8848548950406094 3.3374061124479608 -2.6523581596941139\n -0.5050617443520684 10.4105769307836500 0.0433528127422549\n -0.0583161883592758 0.0391601984326346 6.8794411575789782\n Te Na O \n 8 4 18\nSelective dynamics\nDirect\n 0.2658028350947336 0.0228221111695312 0.9908770783421628 T T T\n 0.7341971649052668 0.9771778888304686 0.0091229216578372 T T T\n 0.6661213900846880 0.2024563175721362 0.4674396192595972 T T T\n 0.3338786099153119 0.7975436824278639 0.5325603807404031 T T T\n 0.2126539762478021 0.2023285725222703 0.4923538107659853 T T T\n 0.7873460237521978 0.7976714274777297 0.5076461892340151 T T T\n 0.3223966528673608 0.6694625702629340 0.0263095398007279 T T T\n 0.6776033471326393 0.3305374297370594 0.9736904601992717 T T T\n 0.2303079197129017 0.5124285151329966 0.4791762240781177 T T T\n 0.7696920802870979 0.4875714848670036 0.5208237759218823 T T T\n 0.1874491559204791 0.3670452880678803 0.9696690373098319 T T T\n 0.8125508440795213 0.6329547119321265 0.0303309626901678 T T T\n 0.4653251605156532 0.9054785634930355 0.3337528772127704 T T T\n 0.5346748394843469 0.0945214365069644 0.6662471227872299 T T T\n 0.3480015395120039 0.3062765938186352 0.3344759194227206 T T T\n 0.6519984604879963 0.6937234061813721 0.6655240805772793 T T T\n 0.3058123494158889 0.6649229960764937 0.7113427445012501 T T T\n 0.6941876505841114 0.3350770039235063 0.2886572554987499 T T T\n 0.1487453953222597 0.3569366156143511 0.6290916053996031 T T T\n 0.8512546046777403 0.6430633843856487 0.3709083946003968 T T T\n 0.4835853615025799 0.1253370986157945 0.0452548664051926 T T T\n 0.5164146384974201 0.8746629013842059 0.9547451335948073 T T T\n 0.3152533578701828 0.6715839420214507 0.3306537379584165 T T T\n 0.6847466421298173 0.3284160579785493 0.6693462620415908 T T T\n 0.1298330124501523 0.0943404781822309 0.6745559696706642 T T T\n 0.8701669875498477 0.9056595218177762 0.3254440303293358 T T T\n 0.8934102370750623 0.3930458050595050 0.0485731009861740 T T T\n 0.1065897629249374 0.6069541949404952 0.9514268990138259 T T T\n 0.1357324705843756 0.8755501753670616 0.9410366685886676 T T T\n 0.8642675294156242 0.1244498246329382 0.0589633314113324 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "1453498104686891548328245807055497335646938445456581479874653827067932541071998741830938035096731849279246392649172364087289683834031397702662869149194056", "id": "MD_1453498104686891548328245"}
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{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
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PO_1001338319989988068977989
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10013383199899880689779893757271491210619612039856135255099645058449858957213644345054891318181528925623555521599858169946000390955236922698456325028332485
| 2025-04-16T21:09:01
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.016589
|
indirect
| null | null | null | null | null | null |
CO_1120002790248027425704323
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true,
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true
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Ba8N12Ta4
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Ba2N3Ta
|
A3B2C
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[
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[
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data/MD/9649/MD_3350581822568755326329649.json
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data/MD/7631/MD_3758312124500006403907631.json
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{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1001313708084528757737077
|
10013137080845287577370775360906566387994821045553094458576977233152440691695453709612576512729251599550944834205962191027643218975269974448221939121955501
| 2025-04-16T20:57:06
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.560197
|
direct
| null | null | null | null | null | null |
CO_2225797180633622862673085
|
2225797180633622862673085693237496131073007692514117174858185254281799795830328873029558996275306685068409118450301564731438679669286438149263139195214013
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true,
true,
true
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Au4Ba2F16
|
Au2BaF8
|
A8B2C
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[
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[
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0.09090909090909091,
0.7272727272727273
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| 3
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[
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] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/1455/MD_1212580406658062978431455.json
| null |
{"ICSD_number": "65289", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-1811", "Space_group_rlx": 82, "Structure_rlx": "cif to poscar 'Ba', 'Au', 'F'] \n 1.00000000000000 \n -4.9894794234408337 4.9894794064455228 3.8867852723205871\n 4.9894794234408337 -4.9894794064455228 3.8867852723205871\n 4.9894794064455228 4.9894794234408337 -3.8867852723205871\n Ba Au F \n 2 4 16\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.7500000000000000 0.2500000000000000 0.5000000000000000 T T T\n 0.5343667522064592 0.5946426010490740 0.3844653490133041 T T T\n 0.8500985968068377 0.4656332477935408 0.0602758488426147 T T T\n 0.4053573989509260 0.7898227479642301 0.9397241511573853 T T T\n 0.2101772520357699 0.1499014031931623 0.6155346509866959 T T T\n 0.5620383336877453 0.8559322617076504 0.4876039701617785 T T T\n 0.9255656364740261 0.4379616663122547 0.2938939280199051 T T T\n 0.1440677382923496 0.6316717084541210 0.7061060719800878 T T T\n 0.3683282915458790 0.0744343635259739 0.5123960298382215 T T T\n 0.8913450970457930 0.7311853584683732 0.1893057452755684 T T T\n 0.2979606482297683 0.1086549029542070 0.8398402614225802 T T T\n 0.2688146415316268 0.4581203868071881 0.1601597385774198 T T T\n 0.5418796131928119 0.7020393517702317 0.8106942547244316 T T T\n 0.4989248596224485 0.3267370049766853 0.2795540825669320 T T T\n 0.7806292229444765 0.5010751403775586 0.8278121453542440 T T T\n 0.6732629950233147 0.9528170775902396 0.1721878546457631 T T T\n 0.0471829224097604 0.2193707770555235 0.7204459174330680 T T T\n 0.1187343475957192 0.1995411038118746 0.3970382194968991 T T T\n 0.2783038719011799 0.8812656524042808 0.0808067562161483 T T T\n 0.8004588961881254 0.1974971156850245 0.9191932437838517 T T T\n 0.8025028843149755 0.7216961280988201 0.6029617805031009 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "12125804066580629784314556925605276923352645126191201863720766417675726525476768800807001656019957239739201454012756631281422809337471699609047826839057270", "id": "MD_1212580406658062978431455"}
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{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
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PO_1001358138641268039597364
|
10013581386412680395973642273146606064370269675893303212380124364435244000023050377854603603379286068366761751424199114200619199122688038372064992926317926
| 2025-04-16T17:27:47
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.038266
|
direct
| null | null | null | null | null | null |
CO_5606376906951674381005242
|
5606376906951674381005242140927552917656260765866728919691055173301994932221973501620130549072554226845536335928823188902897649903430415821259974370489881
|
4256184346772615885694705668024632067994771864238230602201004544923853529924012262443293023417995955239917147065530447337627817069496672311214465821870241
|
[
[
2.8357971037031464,
4.180581681928751,
0
],
[
-2.8357971037031464,
4.180581681928751,
0
],
[
0,
-4e-16,
6.2365923818166955
]
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[
[
0,
-2e-16,
3.1182961909083478
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[
0,
0,
0
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[
8.375589542633628e-17,
5.376734478796685,
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2.9844288850608174,
1.5591480954541739
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[
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[
1.5080723758399686,
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[
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3.9824840050262638,
1.5591480954541739
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1.5591480954541739
],
[
-1.5080723758399688,
4.3786793588312385,
4.677444286362522
]
] |
[
true,
true,
true
] |
Fe2O8V2
|
FeO4V
|
A4BC
|
[
"Fe",
"O",
"V"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
26,
26,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-15915__6930__Band_gap_GGA"
] | null |
data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/0734/MD_1169231970926089643650734.json
| null |
{"ICSD_number": "82161", "Magnetic_ordering": "AFM", "SNUMAT_id": "SM-15915", "Space_group_rlx": 63, "Structure_rlx": "Primitive cell \n 1.00000000000000 \n 2.8357971037031464 4.1805816819287509 0.0000000000000000\n -2.8357971037031464 4.1805816819287509 0.0000000000000000\n 0.0000000000000000 -0.0000000000000004 6.2365923818166955\n Fe V O \n 2 2 8\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.6430605700204950 0.6430605700204950 0.7500000000000000 T T T\n 0.3569394299795050 0.3569394299795050 0.2500000000000000 T T T\n 0.7637688113028389 0.7637688113028389 0.5336324064383930 T T T\n 0.2362311886971611 0.2362311886971611 0.4663675935616070 T T T\n 0.7637688113028389 0.7637688113028389 0.9663675935616070 T T T\n 0.2362311886971611 0.2362311886971611 0.0336324064383930 T T T\n 0.7895917997000836 0.2577933949867699 0.7500000000000000 T T T\n 0.7422066050132301 0.2104082002999164 0.2500000000000000 T T T\n 0.2104082002999164 0.7422066050132301 0.2500000000000000 T T T\n 0.2577933949867699 0.7895917997000836 0.7500000000000000 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "11692319709260896436507348086072901409601569047219947373567175213355111295689293644358408917805168516449118357629096810531613396075809559052895779308870157", "id": "MD_1169231970926089643650734"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
|
PO_1001305414191976881145418
|
10013054141919768811454189537406266107507881738383614578122416107232720255810002171973157450381119612001751035366890041198348470203833028268558589238321983
| 2025-04-16T16:59:46
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.356629
|
indirect
| null | null | null | null | null | null |
CO_1606743867277525144726618
|
1606743867277525144726618116105488202126048690556003325573103180354117140039062235549198136290948678827216528098839895051119880002150927455261793893822426
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1949934090085200123937749326978101924294111911456370853456235246700945083484240827648705950745108831716082312296501660897714560038476898349352095672273147
|
[
[
3.4672488485436013,
5.011912667126213,
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5.011912667126213,
-0.0114967881416288
],
[
0,
2.6109797026473873,
5.498427840309365
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[
[
0,
6.3174025184499065,
2.7377171320130538
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[
0,
5.011912667126213,
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2.743465526083868
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[
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2.743465526083868
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[
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1.0247015010978995
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4.00182753007063
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[
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8.228595621562974,
1.9287193338236979
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[
1.3058324323505384,
7.342931171149566,
4.00182753007063
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[
1.3058324323505388,
5.291873865750246,
1.473606733955478
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[
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3.546714930202409
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[
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1.473606733955478
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[
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6.779929372427471,
4.250788507125145
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[
2.1037699649052332e-16,
8.226214229033353,
0.9375049867595717
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[
2.0828557889073447,
6.779929372427471,
4.250788507125145
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[
2.082855788907345,
5.854875664472342,
1.2246457569009621
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[
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4.40859080786646,
4.537929277266535
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[
-2.082855788907345,
5.854875664472342,
1.2246457569009621
]
] |
[
true,
true,
true
] |
H6Cl2Cu3NiO6
|
Cl2Cu3H6NiO6
|
A6B6C3D2E
|
[
"Cl",
"Cu",
"H",
"Ni",
"O"
] |
[
0.1111111111111111,
0.16666666666666666,
0.3333333333333333,
0.05555555555555555,
0.3333333333333333
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[
28,
29,
29,
29,
17,
17,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1
] | 18
| 5
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-13164__4599__Band_gap_GGA"
] | null |
data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/7686/MD_9892497630863110513667686.json
| null |
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|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
|
PO_1001337585042998648878862
|
10013375850429986488788621732691923406948593176702184740150441760010834430943262967914833156686451654230280502509789055561657313116005461825352060644805286
| 2025-04-16T21:51:46
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.75736
|
direct
| null | null | null | null | null | null |
CO_1281394953924498454872899
|
12813949539244984548728992746607222188602511252315401764263693896931830726246958764337910463707020684170907026809339634923343700895127098131796055065314622
|
4987638684566940741214497375238591327300836566322615748100457760056745543717203655749087925851078784803068398991707698355950042963399359705817032356291372
|
[
[
4.77727499949812,
0,
0
],
[
0,
13.95238834572551,
0
],
[
0,
0,
14.491727347856509
]
] |
[
[
1.19431874987453,
9.387007731626788,
0.275861762593386
],
[
1.19431874987453,
2.410813558764034,
6.970001911334766
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[
3.58295624962359,
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14.215865585263122
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11.541574786961476,
7.521725436521641
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9.766128321181988
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8.881279660355746,
6.538697943513021
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1.905085487492991,
0.7071657304152342
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5.071108685369764,
7.953029404343489
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[
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12.047302858232518,
13.784561617441273
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13.131660148183677,
5.210423614120562
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[
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6.155465975320922,
2.0354400598076925
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[
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0.8207281975418325,
9.281303733735948
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[
3.58295624962359,
7.796922370404587,
12.456287288048816
],
[
1.19431874987453,
10.822308291954602,
10.307298422491574
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[
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3.846114119091847,
11.43029259929319
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[
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3.1300800537709073,
4.184428925364937
],
[
3.58295624962359,
10.106274226633662,
3.0614347485633187
]
] |
[
true,
true,
true
] |
Ag4Br12Cs8
|
AgBr3Cs2
|
A3B2C
|
[
"Ag",
"Br",
"Cs"
] |
[
0.16666666666666666,
0.5,
0.3333333333333333
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
47,
47,
47,
47,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-16994__65__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/9188/MD_1299728169937112540869188.json
| null |
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{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
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PO_1001319615576244979022098
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| 2025-04-16T16:54:17
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DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.081172
|
indirect
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CO_4284053072697604183655256
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42840530726976041836552563510913019256819940694346848066953245152693607265575558356284671212458468416271631138341830291793363442513522664804768673941118
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Br4Cu4P16S12
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BrCuP4S3
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A4B3CD
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[
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[
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data/MD/9649/MD_3350581822568755326329649.json
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data/MD/8375/MD_3799088532356728190688375.json
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{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
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PO_1001494992972525235989244
|
10014949929725252359892445532249244576519817044812866789046005753903845300340145766243694696700700423278388559413310709715064292868735673485973961097798171
| 2025-04-16T21:13:40
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 0.826571
|
indirect
| null | null | null | null | null | null |
CO_9992361147396135181942654
|
9992361147396135181942654825668115054256951221788491673862972139518129738490986898655374309653112063627434598301322557688432727916854906401389533702670585
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true,
true
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Mn4O14Y4
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Mn2O7Y2
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A7B2C2
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[
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[
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8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 3
| 0
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[
0,
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0
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[
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] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/8612/MD_2242470748501069706528612.json
| null |
{"ICSD_number": "202516", "Magnetic_ordering": "FM", "SNUMAT_id": "SM-9762", "Space_group_rlx": 227, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 0.0000000000000000 5.0104011532254686 5.0104011532254686\n 5.0104011532254686 0.0000000000000000 5.0104011532254686\n 5.0104011532254686 5.0104011532254686 0.0000000000000000\n Y Mn O \n 4 4 14\nSelective dynamics\nDirect\n 0.6250000000000000 0.1250000000000000 0.1250000000000000 T T T\n 0.1250000000000000 0.6250000000000000 0.1250000000000000 T T T\n 0.1250000000000000 0.1250000000000000 0.6250000000000000 T T T\n 0.1250000000000000 0.1250000000000000 0.1250000000000000 T T T\n 0.1250000000000000 0.6250000000000000 0.6250000000000000 T T T\n 0.6250000000000000 0.1250000000000000 0.6250000000000000 T T T\n 0.6250000000000000 0.6250000000000000 0.1250000000000000 T T T\n 0.6250000000000000 0.6250000000000000 0.6250000000000000 T T T\n 0.2500000000000000 0.2500000000000000 0.2500000000000000 T T T\n -0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.7053501579404087 0.7053501579404087 0.2946498420595913 T T T\n 0.2946498420595913 0.2946498420595913 0.7053501579404087 T T T\n 0.7053501579404087 0.2946498420595913 0.7053501579404087 T T T\n 0.2946498420595913 0.7053501579404087 0.2946498420595913 T T T\n 0.2946498420595913 0.7053501579404087 0.7053501579404087 T T T\n 0.7053501579404087 0.2946498420595913 0.2946498420595913 T T T\n 0.5446498420595913 0.5446498420595913 0.9553501579404087 T T T\n 0.9553501579404087 0.9553501579404087 0.5446498420595913 T T T\n 0.5446498420595913 0.9553501579404087 0.5446498420595913 T T T\n 0.9553501579404087 0.5446498420595913 0.9553501579404087 T T T\n 0.9553501579404087 0.5446498420595913 0.5446498420595913 T T T\n 0.5446498420595913 0.9553501579404087 0.9553501579404087 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "2242470748501069706528612561571664659490380397853252848538583467755554859043715318093636507966641187062096231296200744679810615032975334602359814374258631", "id": "MD_2242470748501069706528612"}
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{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1001488522628892505418097
|
10014885226288925054180974538120910343239562628418029581466245829259559319313879957370634118829553386869568061084632993404627197328805637076938353880270632
| 2025-04-16T17:41:42
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.659223
|
indirect
| null | null | null | null | null | null |
CO_6016887629924370165065492
|
6016887629924370165065492821751378220697900689842525729374635340042297550718388694532559539377846214556413838857041077442434790363635840139949149678176146
|
3416887544047240634457571020269550131357239596907450958984337059153941206067690385682773033401890983220781136756830215201444415578952548166084087746744486
|
[
[
-1.6965940668449981,
1.6965940668449981,
6.711607954359077
],
[
1.6965940668449981,
-1.6965940668449981,
6.711607954359077
],
[
1.6965940668449981,
1.6965940668449981,
-6.711607954359077
]
] |
[
[
0,
0,
0
],
[
-2.7251914941297162e-17,
2.7251914941297162e-17,
9.087068991325555
],
[
2.7251914941297162e-17,
-2.7251914941297162e-17,
4.336146917392598
],
[
-8.710153700340525e-17,
8.710153700340525e-17,
11.412782083558787
],
[
-1.5499559139196297e-17,
1.5499559139196297e-17,
2.0104338251593674
]
] |
[
true,
true,
true
] |
HgNa2O2
|
HgNa2O2
|
A2B2C
|
[
"Hg",
"Na",
"O"
] |
[
0.2,
0.4,
0.4
] |
[
80,
11,
11,
8,
8
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-8851__7730__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/9475/MD_1208704390917143919139475.json
| null |
{"ICSD_number": "25511", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-8851", "Space_group_rlx": 139, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n -1.6965940668449981 1.6965940668449981 6.7116079543590770\n 1.6965940668449981 -1.6965940668449981 6.7116079543590770\n 1.6965940668449981 1.6965940668449981 -6.7116079543590770\n Hg Na O \n 1 2 2\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.6769666116614914 0.6769666116614914 0.0000000000000000 T T T\n 0.3230333883385086 0.3230333883385086 0.0000000000000000 T T T\n 0.8502271110864257 0.8502271110864257 0.0000000000000000 T T T\n 0.1497728889135743 0.1497728889135743 0.0000000000000000 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "12087043909171439191394755912624438340456315080212445368726937547422358803421956523638116589778835286443677576883668937528026178788474950447053669805122194", "id": "MD_1208704390917143919139475"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1001598289318587813008590
|
10015982893185878130085908944623860404733345428546236674924448918297456305363642607907152049302723215500759956115919028397681843399393791227944807338037445
| 2025-04-16T18:12:42
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.528321
|
indirect
| null | null | null | null | null | null |
CO_2295162036407988739132622
|
2295162036407988739132622989061256503214337653095155446519179189541650609706975059186003558699659622752459871306017687621117240614612294716536491392110099
|
12172566756068575638212964158252633763573644027799974518263998212689063465235599059944148100710112195924069910254808104500289013333101606254432815596008874
|
[
[
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2.1751740769578167,
4.161822566106107
],
[
2.1751740769578167,
-2.1751740769578167,
4.161822566106107
],
[
2.1751740769578167,
2.1751740769578167,
-4.161822566106107
]
] |
[
[
0,
0,
0
],
[
2.1751740769578167,
0,
0
],
[
0,
2.1751740769578167,
0
],
[
-3.3083010997432166e-17,
3.3083010997432166e-17,
6.299738204263461
],
[
-1.756608289492498e-17,
1.756608289492498e-17,
2.023906927948753
]
] |
[
true,
true,
true
] |
F4Pb
|
F4Pb
|
A4B
|
[
"F",
"Pb"
] |
[
0.8,
0.2
] |
[
82,
9,
9,
9,
9
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-871__6645__Band_gap_GGA"
] | null |
data/MD/5369/MD_6787702540654400051675369.json
|
data/MD/4121/MD_1139172253042761201664121.json
| null |
{"ICSD_number": "78895", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-871", "Space_group_rlx": 139, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n -2.1751740769578167 2.1751740769578167 4.1618225661061068\n 2.1751740769578167 -2.1751740769578167 4.1618225661061068\n 2.1751740769578167 2.1751740769578167 -4.1618225661061068\n Pb F \n 1 4\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.0000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.5000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.7568484845520018 0.7568484845520018 0.0000000000000000 T T T\n 0.2431515154479982 0.2431515154479982 0.0000000000000000 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "11391722530427612016641218949572930461364472142263189906610321113807918219765649129508202576308886242255768905813937341406026255425660752368754505996725576", "id": "MD_1139172253042761201664121"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"}
|
PO_1001527018236112537888747
|
10015270182361125378887473810947809386567300531635588333148982272239181517510261106452816700801643372459978096836244557966796722944805036444837830841100598
| 2025-04-16T21:14:40
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 0.107766
|
direct
| null | null | null | null | null | null |
CO_5691428473910228022207096
|
5691428473910228022207096279514119670432595330523998243859388004733343918041284823373788861796806566443244942536359950929402997319447788030874089083491410
|
5329039297368098155250569503786056387386458407684939111171915987950335290980243045009380875425748860656896635299085663575162808822049587864692129730990785
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[
[
6.689420027926337,
0,
0
],
[
0,
6.662588741019586,
0
],
[
0,
0,
9.419285490706233
]
] |
[
[
3.6164079531715774,
0.0012980303319316364,
2.3548213726765583
],
[
6.4177220887179285,
3.3325924008417247,
2.3548213726765583
],
[
3.0730120747547596,
6.661290710687654,
7.064464118029675
],
[
0.27169793920840885,
3.329996340177861,
7.064464118029675
],
[
5.018169602390725,
4.997609649347159,
9.22593163032653
],
[
5.01596043949878,
1.6663152788373663,
4.90299660573282
],
[
1.6712504255356118,
1.6649790916724265,
4.516288884973414
],
[
1.673459588427557,
4.996273462182219,
0.19335386037970323
],
[
1.6712504255356118,
1.6649790916724265,
0.19335386037970323
],
[
1.673459588427557,
4.996273462182219,
4.516288884973414
],
[
5.018169602390725,
4.997609649347159,
4.90299660573282
],
[
5.01596043949878,
1.6663152788373663,
9.22593163032653
],
[
3.3370842247558556,
3.3317486932057077,
2.3548213726765583
],
[
0.0076257892073125525,
0.00045432269591504196,
2.3548213726765583
],
[
3.352335803170481,
3.330840047813878,
7.064464118029675
],
[
6.681794238719025,
6.662134418323624,
7.064464118029675
],
[
0,
3.331294370509793,
0
],
[
3.3447100139631685,
0,
4.709642745353117
],
[
0,
3.331294370509793,
4.709642745353117
],
[
3.3447100139631685,
0,
0
]
] |
[
true,
true,
true
] |
Ca12Ge4O4
|
Ca3GeO
|
A3BC
|
[
"Ca",
"Ge",
"O"
] |
[
0.6,
0.2,
0.2
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
32,
32,
32,
32,
8,
8,
8,
8
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-16535__4061__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/9233/MD_2577581597301590249589233.json
| null |
{"ICSD_number": "413383", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-16535", "Space_group_rlx": 62, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 6.6894200279263369 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 6.6625887410195856 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 9.4192854907062333\n Ca Ge O \n 12 4 4\nSelective dynamics\nDirect\n 0.5406160680707970 0.0001948237212872 0.2500000000000000 T T T\n 0.9593839319292030 0.5001948237212872 0.2500000000000000 T T T\n 0.4593839319292030 0.9998051762787128 0.7500000000000000 T T T\n 0.0406160680707970 0.4998051762787128 0.7500000000000000 T T T\n 0.7501651236491895 0.7501002753746988 0.9794725554745654 T T T\n 0.7498348763508105 0.2501002753746988 0.5205274445254346 T T T\n 0.2498348763508105 0.2498997246253012 0.4794725554745654 T T T\n 0.2501651236491895 0.7498997246253012 0.0205274445254346 T T T\n 0.2498348763508105 0.2498997246253012 0.0205274445254346 T T T\n 0.2501651236491895 0.7498997246253012 0.4794725554745654 T T T\n 0.7501651236491895 0.7501002753746988 0.5205274445254346 T T T\n 0.7498348763508105 0.2501002753746988 0.9794725554745654 T T T\n 0.4988600223673387 0.5000681901155204 0.2500000000000000 T T T\n 0.0011399776326613 0.0000681901155204 0.2500000000000000 T T T\n 0.5011399776326613 0.4999318098844796 0.7500000000000000 T T T\n 0.9988600223673387 0.9999318098844725 0.7500000000000000 T T T\n 0.0000000000000000 0.5000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.5000000000000000 0.0000000000000000 0.0000000000000000 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "257758159730159024958923333016661624699679920073148503592331416233154007951363611826707153495308273313644613800571556227498929440584179007425758935318825", "id": "MD_2577581597301590249589233"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1001531272561186938470501
|
10015312725611869384705017348020185918614606249008455022860695382222739787158136099790187219401455845147091644134856169729680197704846716818475362205540718
| 2025-04-16T16:04:01
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.009932
|
direct
| null | null | null | null | null | null |
CO_5174620135100149369469385
|
5174620135100149369469385594704947176734444099837781537570432475489251034339696000525031401592374007232822185747138965518060018364873162424527845119073518
|
6806579957459523913145732446197233409055275705392492560949730877327059894504435631099370636333690002381916723625413572154080471378274315612333475905734048
|
[
[
4.241067272350402,
0,
0
],
[
-2.120533636175201,
3.6728719970143597,
0
],
[
0,
0,
6.332180925211534
]
] |
[
[
0,
0,
3.166090462605767
],
[
0,
0,
0
],
[
-2.1097191171874103e-12,
2.4485813313441245,
1.5830452313028835
],
[
2.1205336361773104,
1.2242906656702353,
4.74913569390865
]
] |
[
true,
true,
true
] |
Te2V2
|
TeV
|
AB
|
[
"Te",
"V"
] |
[
0.5,
0.5
] |
[
23,
23,
52,
52
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-5972__10471__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/7748/MD_9980684438821744524847748.json
| null |
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DS_1nbddfnjxbjc_0
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VASP
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DFT-HSE06
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indirect
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CO_1202636156328193580281479
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DS_1nbddfnjxbjc_0
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indirect
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data/MD/5750/MD_3594208559504778576845750.json
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data/MD/7759/MD_2302408174891684355927759.json
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|
End of preview. Expand
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Cite this dataset
Kim, S., Lee, M., Hong, C., Yoon, Y., An, H., Lee, D., Jeong, W., Yoo, D., Kang, Y., Youn, Y., and Han, S. JARVIS SNUMAT. ColabFit, 2023. https://doi.org/10.60732/d2b06d5a
Cite this dataset
Kim, S., Lee, M., Hong, C., Yoon, Y., An, H., Lee, D., Jeong, W., Yoo, D., Kang, Y., Youn, Y., and Han, S. JARVIS SNUMAT. ColabFit, 2023. https://doi.org/10.60732/d2b06d5aThis 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_1nbddfnjxbjc_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
JARVIS SNUMAT
Description
The JARVIS_SNUMAT dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains band gap data for >10,000 materials, computed using a hybrid functional and considering the stable magnetic ordering. Structure relaxation and band edges are obtained using the PBE XC functional; band gap energy is subsequently obtained using the HSE06 hybrid functional. Optical and fundamental band gap energies are included. Some gap energies are recalculated by including spin-orbit coupling. These are noted in the band gap metadata as "SOC=true". JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Dataset authors
Sangtae Kim, Miso Lee, Changho Hong, Youngchae Yoon, Hyungmin An, Dongheon Lee, Wonseok Jeong, Dongsun Yoo, Youngho Kang, Yong Youn, Seungwu Han
Publication
https://doi.org/10.1038/s41597-020-00723-8
Original data link
https://ndownloader.figshare.com/files/38521736
License
CC-BY-4.0
Number of unique molecular configurations
10481
Number of atoms
216749
Elements included
Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, F, Fe, Ga, Ge, H, He, Hf, Hg, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Ne, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Th, Ti, Tl, V, W, Xe, Y, Zn, Zr
Properties included
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
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Size of downloaded dataset files:
41.1 MB
Size of the auto-converted Parquet files:
41.1 MB
Number of rows:
41,925