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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
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| 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
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8.52379494668024
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[
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true
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B2Fe2O6
|
BFeO3
|
A3BC
|
[
"B",
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0.2,
0.6
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[
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8,
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| 3
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[
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data/MD/9649/MD_3350581822568755326329649.json
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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
|
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|
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[
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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
|
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7.459156710134728,
0
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[
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0,
11.315459011860193
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[
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2.8294152145804166
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0,
8.486043797279777
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0
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[
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[
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1.503785371034315,
2.8289674588719897
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] |
[
true,
true,
true
] |
Br12K4Sn2
|
Br6K2Sn
|
A6B2C
|
[
"Br",
"K",
"Sn"
] |
[
0.6666666666666666,
0.2222222222222222,
0.1111111111111111
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[
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
|
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|
[
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1.4918529804146072,
2.039852243709267
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6.472878150476823,
2.039852243697034
],
[
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6.786666328738203
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[
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5.433185408072252
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3.4168814850165217
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3.416881485017938
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2.246994172928648,
7.3565791153611135
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6.495728854090448
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1.6174083635996928,
6.495728854092913
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[
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6.329749440231035,
4.370641962051591
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] |
[
true,
true,
true
] |
IrN6Na3O12
|
IrN6Na3O12
|
A12B6C3D
|
[
"Ir",
"N",
"Na",
"O"
] |
[
0.045454545454545456,
0.2727272727272727,
0.13636363636363635,
0.5454545454545454
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[
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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PO_1001585661024738892750128
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| 2025-04-16T21:51:00
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DS_1nbddfnjxbjc_0
| 1
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VASP
|
DFT-HSE06
| null | null | null | null | 5.262213
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indirect
| null | null | null | null | null | null |
CO_1202636156328193580281479
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true
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H4Cs2O8P2
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CsH2O4P
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A4B2CD
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[
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8,
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| 4
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[
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data/MD/5369/MD_6787702540654400051675369.json
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data/MD/1280/MD_2131139598306892342931280.json
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PO_1001533238903622017824355
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| 2025-04-16T19:02:23
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DS_1nbddfnjxbjc_0
| 1
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VASP
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DFT-PBE
| null | null | null | null | 3.581324
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indirect
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CO_3565498811884475807906026
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true
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As8O12
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As2O3
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A3B2
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[
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[
0.4,
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33,
33,
33,
33,
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8
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| 2
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[
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data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/7759/MD_2302408174891684355927759.json
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PO_1001576474327598216676903
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| 2025-04-16T16:29:25
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.105103
|
indirect
| null | null | null | null | null | null |
CO_1193785522258033992982700
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1.9365189025716012,
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true
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Cl18Fe6
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Cl3Fe
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A3B
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[
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[
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[
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data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/5866/MD_1217509364866083482415866.json
| null |
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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_1001599961345414118429326
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| 2025-04-16T18:55:31
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DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.938063
|
indirect
| null | null | null | null | null | null |
CO_3082114646837067383565598
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3082114646837067383565598987438941705964152324312960936909008317570063780368875079128550587364001641706133621494364933019678964396020085690231525737903404
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[
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2.9187503570153943,
6.319913657459508
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[
true,
true,
true
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N4S4
|
NS
|
AB
|
[
"N",
"S"
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[
0.5,
0.5
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[
16,
16,
16,
16,
7,
7,
7,
7
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| 2
| 0
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[
0,
0,
0
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[
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data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/4491/MD_1397946752797582943584491.json
| null |
{"ICSD_number": "165332", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-19619", "Space_group_rlx": 14, "Structure_rlx": "cif to poscar ['S', 'N'] \n 1.00000000000000 \n 3.8237158007153633 0.0000000000000000 0.0596246745310580\n 0.0000000000000000 4.8984702548962877 0.0000000000000000\n 0.1028998415878344 0.0000000000000000 7.1932321906969268\n S N \n 4 4\nSelective dynamics\nDirect\n 0.0490679206094626 0.7181991210873784 0.0607147924731599 T T T\n 0.4509320793905374 0.2181991210873783 0.4392852075268401 T T T\n 0.5490679206094626 0.7818008789126216 0.5607147924731598 T T T\n 0.9509320793905374 0.2818008789126217 0.9392852075268402 T T T\n 0.1327363827499747 0.4041506419074517 0.1285971062278412 T T T\n 0.3672636172500253 0.9041506419074518 0.3714028937721586 T T T\n 0.6327363827499748 0.0958493580925482 0.6285971062278413 T T T\n 0.8672636172500252 0.5958493580925482 0.8714028937721587 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", "hash": "1397946752797582943584491784447728888857502478242569279437398102543329316896748037849100230769620803838193278496203866981882193241800885710233189799412715", "id": "MD_1397946752797582943584491"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1001584403635286895298266
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| 2025-04-16T20:13:01
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.587878
|
indirect
| null | null | null | null | null | null |
CO_1156384446734237430940772
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1.530582172039145,
0
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[
true,
true,
true
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Ca2Li4O14Ta4
|
CaLi2O7Ta2
|
A7B2C2D
|
[
"Ca",
"Li",
"O",
"Ta"
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[
0.08333333333333333,
0.16666666666666666,
0.5833333333333334,
0.16666666666666666
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[
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73,
73,
20,
20,
3,
3,
3,
3,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 4
| 0
|
[
0,
0,
0
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[
"snumat__snumatid_SM-11717__3905__Band_gap_GGA"
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data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/3355/MD_2265795981137847019033355.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_1001678154828543915614164
|
10016781548285439156141648289590001190132065803176620264730166701995539763061954304966298000031167505437071370350965796774797725277635479935855578964837599
| 2025-04-16T21:29:37
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 3.627858
|
indirect
| null | null | null | null | null | null |
CO_7430112739809845805089821
|
7430112739809845805089821903755131538751817086325900199481313643880890325078449272605290371702893285215857077804530139884832225552414062384067568138507390
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[
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0.0105841964004661,
0.0754208793211817
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[
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6.360803860626019,
0.0532509600071091
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[
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6.661891015452324
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[
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1.4594366348647092,
3.783034716509773,
5.0952720904780575
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[
1.5817352939078304,
2.318565531498131,
1.6952907643025568
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3.873764381163958,
4.998576117232287
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2.2278358668439457,
1.791986737548327
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1.896414506371591
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[
0.8655848723755165,
0.7142526241869677,
4.894148348409071
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5.931526754739463,
5.185689952015154
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[
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1.910566294803058,
3.8409189516367315
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[
true,
true,
true
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F2O6Sc2Se2
|
FO3ScSe
|
A3BCD
|
[
"F",
"O",
"Sc",
"Se"
] |
[
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
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[
21,
21,
9,
9,
34,
34,
8,
8,
8,
8,
8,
8
] | 12
| 4
| 0
|
[
0,
0,
0
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[
"snumat__snumatid_SM-13898__6459__Band_gap_GGA"
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data/MD/5369/MD_6787702540654400051675369.json
|
data/MD/3078/MD_2709799304775851687123078.json
| null |
{"ICSD_number": "251184", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-13898", "Space_group_rlx": 2, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 4.1354696017794561 0.0105841964004661 0.0754208793211817\n -0.5776532904427328 6.3608038606260191 0.0532509600071091\n -0.5166443825641839 -0.2697878090185811 6.6618910154523236\n Sc F Se O \n 2 2 2 6\nSelective dynamics\nDirect\n 0.5344941725788033 0.6258233472934620 0.7537851286225106 T T T\n 0.4655058274211967 0.3741766527065380 0.2462148713774894 T T T\n 0.0340948105103180 0.6405395259589497 0.7448178453316530 T T T\n 0.9659051894896820 0.3594604740410503 0.2551821546683470 T T T\n 0.6795739020590545 0.8572862875891474 0.2701198688368720 T T T\n 0.3204260979409455 0.1427137124108526 0.7298801311631351 T T T\n 0.5978341380410370 0.9639190945872542 0.7639379189295212 T T T\n 0.4021658619589630 0.0360809054127458 0.2360620810704788 T T T\n 0.5804879458191508 0.6722783359416979 0.0743756612250053 T T T\n 0.4195120541808492 0.3277216640583021 0.9256243387749947 T T T\n 0.4967026152690082 0.6763694367055209 0.4317339966450717 T T T\n 0.5032973847309918 0.3236305632944791 0.5682660033549283 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": "2709799304775851687123078354866145598630992402332520970358232494486655495179400578291860299213518671068969517402267125621846881815467798500469411890020879", "id": "MD_2709799304775851687123078"}
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{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"}
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PO_1000095553511744451445315
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10000955535117444514453153806500196672166521348465197696346431776460128268492758274357590152176313667231028511259182941196005922452663799221222696858815152
| 2025-04-16T18:07:53
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.380106
|
indirect
| null | null | null | null | null | null |
CO_9391477082184475387467712
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9391477082184475387467712357748991649446141900519063563557976770455203607868384771628886296598598876486666292980340512964316877035923828101236171912929053
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[
true,
true,
true
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Mn2O26Te12
|
MnO13Te6
|
A13B6C
|
[
"Mn",
"O",
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[
0.05,
0.65,
0.3
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[
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data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/7169/MD_1326172421660795507027169.json
| null |
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|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1000096674708931384074041
|
10000966747089313840740416681568076876877786308768030025160113229290037506076581869572405393407119566290818948761789808116476788504613821398442668710135148
| 2025-04-16T18:47:56
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.96231
|
indirect
| null | null | null | null | null | null |
CO_5941124545620323028375983
|
5941124545620323028375983930779106708086267695251241190725195401841467930594994448036428642986591184666437710578590595048816438580663247157433322341043015
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[
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12.22480398367822,
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[
true,
true,
true
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H16Cr2N4O8
|
CrH8N2O4
|
A8B4C2D
|
[
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[
0.06666666666666667,
0.5333333333333333,
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| 4
| 0
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[
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data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/9906/MD_9391477056075836643119906.json
| null |
{"ICSD_number": "16047", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-12044", "Space_group_rlx": 12, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 3.2063331694649202 6.0935475718967229 0.0490530130097529\n -3.2063331694649202 6.0935475718967229 0.0490530130097529\n 0.0000000000000000 3.2965366663751987 7.0468159760051892\n Cr O N H \n 2 8 4 16\nSelective dynamics\nDirect\n 0.8240829000554442 0.8240829000554442 0.2269864237466095 T T T\n 0.1759170999445558 0.1759170999445558 0.7730135762533905 T T T\n 0.6754137913881237 0.6754137913881237 0.3725515458444022 T T T\n 0.3245862086118763 0.3245862086118763 0.6274484541555978 T T T\n 0.9071833329730765 0.9071833329730765 0.3496587635778141 T T T\n 0.0928166670269235 0.0928166670269235 0.6503412364221859 T T T\n 0.0686785582157441 0.6408558091958696 0.0942313207806507 T T T\n 0.6408558091958696 0.0686785582157441 0.0942313207806507 T T T\n 0.9313214417842559 0.3591441908041304 0.9057686792193493 T T T\n 0.3591441908041304 0.9313214417842559 0.9057686792193493 T T T\n 0.4838873979748612 0.4838873979748612 0.2518591037058684 T T T\n 0.5161126020251388 0.5161126020251388 0.7481408962941316 T T T\n 0.1617328900253625 0.1617328900253625 0.2602349937180364 T T T\n 0.8382671099746375 0.8382671099746375 0.7397650062819636 T T T\n 0.5653471688933323 0.5653471688933323 0.2649968431651715 T T T\n 0.4346528311066677 0.4346528311066677 0.7350031568348285 T T T\n 0.4132892734027678 0.4132892734027678 0.3921531711779451 T T T\n 0.5867107265972322 0.5867107265972322 0.6078468288220549 T T T\n 0.6066456981494852 0.3459361729359429 0.1794395708784506 T T T\n 0.3459361729359429 0.6066456981494852 0.1794395708784506 T T T\n 0.3933543018505148 0.6540638270640571 0.8205604291215494 T T T\n 0.6540638270640571 0.3933543018505148 0.8205604291215494 T T T\n 0.0798766159389004 0.0798766159389004 0.2497308631017745 T T T\n 0.9201233840610996 0.9201233840610996 0.7502691368982255 T T T\n 0.1423032981001739 0.1423032981001739 0.4055531879885876 T T T\n 0.8576967018998261 0.8576967018998261 0.5944468120114124 T T T\n 0.3442858095317050 0.0857154249156764 0.1937168953479826 T T T\n 0.0857154249156764 0.3442858095317050 0.1937168953479826 T T T\n 0.6557141904682950 0.9142845750843236 0.8062831046520174 T T T\n 0.9142845750843236 0.6557141904682950 0.8062831046520174 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": "9391477056075836643119906379153093315150371894488401470916502072137202102317324246812090913111199726462864877380131127640384281342476516259644150921595874", "id": "MD_9391477056075836643119906"}
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{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
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PO_1000076926813006737850656
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| 2025-04-16T18:47:29
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.37792
|
indirect
| null | null | null | null | null | null |
CO_2180657131264862492501838
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[
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[
true,
true,
true
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O16P4Pb2Ti2
|
O8P2PbTi
|
A8B2CD
|
[
"O",
"P",
"Pb",
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[
0.6666666666666666,
0.16666666666666666,
0.08333333333333333,
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22,
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8,
8,
8,
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8,
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8,
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8,
8
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0
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[
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data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/5251/MD_6932688551828975084235251.json
| null |
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{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1000085501041308903683289
|
10000855010413089036832897652173059488463083931865061848616467751579490717650485634667336493717571203976228886943917515014731038630899439090572063977392265
| 2025-04-16T15:44:34
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.243111
|
indirect
| null | null | null | null | null | null |
CO_4641363848161276902475593
|
4641363848161276902475593058758057131411402481457258157452624980640272423629822331188954494661664293375510691490491878820522813002424018714299507058711146
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[
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[
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6.227784344773947,
0.2673083825074774
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[
true,
true,
true
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Cu2Ge2La6Se14
|
CuGeLa3Se7
|
A7B3CD
|
[
"Cu",
"Ge",
"La",
"Se"
] |
[
0.08333333333333333,
0.08333333333333333,
0.25,
0.5833333333333334
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[
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
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] | null |
data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/5362/MD_5420753832588730026765362.json
| null |
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PO_1000285202516190830393537
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| 2025-04-16T16:04:40
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DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 0.220308
|
indirect
| null | null | null | null | null | null |
CO_1148653056146094986827534
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true,
true
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In12Ru4
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In3Ru
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A3B
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[
"In",
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[
0.75,
0.25
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49,
49,
49,
44,
44,
44,
44,
49,
49,
49,
49,
49,
49,
49,
49
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| 2
| 0
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[
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0,
0
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[
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data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/9780/MD_1148931154455544442919780.json
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PO_1000212695761787871059782
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| 2025-04-16T21:30:02
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DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.964415
|
indirect
| null | null | null | null | null | null |
CO_1068064290246269098015846
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5.3877158803743495
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[
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true
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CoO6V2
|
CoO6V2
|
A6B2C
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[
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[
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0.2222222222222222
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[
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23,
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8
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data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/5526/MD_1263605812716234646395526.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"}
|
PO_1000204234636781575133027
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10002042346367815751330277873544063841216214072004293223330911469445342708457278649022574021102612288251715235776038863922636586298654728333631173771685699
| 2025-04-16T19:49:42
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.492619
|
indirect
| null | null | null | null | null | null |
CO_4436709127152158563249277
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[
true,
true,
true
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I32Mo12
|
I8Mo3
|
A8B3
|
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data/MD/5369/MD_6787702540654400051675369.json
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data/MD/8049/MD_3347568468665666170408049.json
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{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"}
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PO_1000102211928070611274776
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| 2025-04-17T18:16:17
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.521763
|
indirect
| null | null | null | null | null | null |
CO_7976618762393972098829046
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true
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Cl24O4S4Ti4
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Cl6OSTi
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A6BCD
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[
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data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/9895/MD_4352885545390587465929895.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_1000172500085220627066092
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10001725000852206270660924074545736464058451070703476042509846440063900153642982869781771318117126505179021674306151553154715250310495877866775612007851223
| 2025-04-16T15:44:28
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.755564
|
indirect
| null | null | null | null | null | null |
CO_1042222671832983000406825
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5.550576627385515,
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[
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5.217857871914457
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[
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1.344605495514685,
-2.0606955432221823
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[
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2.861365636356116,
5.217857871914406
],
[
2.8613656363560858,
-1.3446054955147146,
9.339248958358823
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[
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5.550576627385515,
2.060695543222131
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[
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2.8613656363561155,
9.33924895835877
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[
2.8613656363561155,
1.344605495514685,
2.0606955432221823
],
[
0,
0,
7.278553415136588
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ba6Cl2In2S8
|
Ba3ClInS4
|
A4B3CD
|
[
"Ba",
"Cl",
"In",
"S"
] |
[
0.3333333333333333,
0.1111111111111111,
0.1111111111111111,
0.4444444444444444
] |
[
56,
56,
56,
56,
56,
56,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
17,
17
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-11364__2412__Band_gap_GGA"
] | null |
data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/7772/MD_8945504070782865535627772.json
| null |
{"ICSD_number": "427796", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-11364", "Space_group_rlx": 140, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n -4.2059711318708004 4.2059711318708004 7.2785534151365878\n 4.2059711318708004 -4.2059711318708004 7.2785534151365878\n 4.2059711318708004 4.2059711318708004 -7.2785534151365878\n Ba In S Cl\n 6 2 8 2\nSelective dynamics\nDirect\n 0.1536250401140578 0.6536250401140578 0.8072500802281155 T T T\n 0.8463749598859422 0.3463749598859422 0.1927499197718845 T T T\n 0.6536250401140578 0.8463749598859422 0.5000000000000000 T T T\n 0.3463749598859422 0.1536250401140578 0.5000000000000000 T T T\n 0.2500000000000000 0.2500000000000000 0.0000000000000000 T T T\n 0.7500000000000000 0.7500000000000000 0.0000000000000000 T T T\n 0.2500000000000000 0.7500000000000000 0.5000000000000000 T T T\n 0.7500000000000000 0.2500000000000000 0.5000000000000000 T T T\n 0.5182854155961607 0.0182854155961607 0.8196896634230200 T T T\n 0.1985957521731478 0.6985957521731478 0.1803103365769800 T T T\n 0.0182854155961607 0.1985957521731478 0.5000000000000000 T T T\n 0.6985957521731478 0.5182854155961607 0.5000000000000000 T T T\n 0.4817145844038393 0.9817145844038393 0.1803103365769800 T T T\n 0.8014042478268522 0.3014042478268522 0.8196896634230200 T T T\n 0.9817145844038393 0.8014042478268522 0.5000000000000000 T T T\n 0.3014042478268522 0.4817145844038393 0.5000000000000000 T T T\n 0.5000000000000000 0.5000000000000000 0.0000000000000000 T T T\n 0.0000000000000000 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", "hash": "894550407078286553562777281739522682321828398252890223555101327634842884833351777619131001354207100740929526889038806549437387375750183414169133535568846", "id": "MD_8945504070782865535627772"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
|
PO_1000111530591294872204177
|
10001115305912948722041771070191699599339920434684395636508856611170040019625313803129788501944228655392275933331244825636569115924148993780775070217764804
| 2025-04-16T18:30:27
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 0
|
unknown
| null | null | null | null | null | null |
CO_6660883343239927971957405
|
6660883343239927971957405776880714711885743069306670376286927728770806970104192950071856544211590551091073710123511011255023264510301426857858866330186184
|
6960569174727738038060589726390173369801655630282358055897691870288137132629748295655540775008527421406572648633816890633251149018552026754125524592284635
|
[
[
7.482945428884626,
0.0287758187890145,
-0.036001146145401
],
[
-0.0350274330226697,
4.344184386480135,
0.0223755284267615
],
[
0.0198779939751818,
-0.0206121214089361,
4.356322364217883
]
] |
[
[
1.574267778224153,
2.1998416312020144,
1.1810285890183987
],
[
5.3294289471605225,
2.1618695286486123,
3.3406077746658513
],
[
0.31237712728665784,
2.6655741691020816,
3.3675231867503483
],
[
6.602869961896864,
1.7439661873281769,
1.1521220692632184
],
[
5.227314218082601,
4.335220863512043,
3.3448846980776605
],
[
2.7720972968902045,
1.7613755767837302,
3.3505330860861156
],
[
4.069268966985584,
2.538657590671644,
1.1681804668078941
],
[
1.6145214806086337,
0.0035200794918551818,
1.170041861151528
]
] |
[
true,
true,
true
] |
LiN2Na5
|
LiN2Na5
|
A5B2C
|
[
"Li",
"N",
"Na"
] |
[
0.125,
0.25,
0.625
] |
[
7,
7,
11,
11,
11,
11,
11,
3
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-4041__8630__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/9368/MD_3183871257623099411359368.json
| null |
{"ICSD_number": "92316", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-4041", "Space_group_rlx": 1, "Structure_rlx": "cif to poscar ['N', 'Na', 'Li'] \n 1.00000000000000 \n 7.4829454288846264 0.0287758187890145 -0.0360011461454010\n -0.0350274330226697 4.3441843864801353 0.0223755284267615\n 0.0198779939751818 -0.0206121214089361 4.3563223642178830\n N Na Li\n 2 5 1\nSelective dynamics\nDirect\n 0.2120326513672153 0.5062655328743536 0.2702587068248153 T T T\n 0.7124886007276015 0.4965816161858104 0.7701787481103399 T T T\n 0.0425872221072392 0.6169683329886146 0.7702027312403792 T T T\n 0.8835303941755079 0.3968758047581388 0.2697343704194717 T T T\n 0.7011888937403852 0.9969383318096429 0.7684971404853002 T T T\n 0.3703132146560902 0.4066569389020765 0.7700912241724061 T T T\n 0.5458139274636740 0.5820448145627055 0.2696785809825468 T T T\n 0.2150450957623007 0.0006686279186577 0.2703584977647469 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", "hash": "3183871257623099411359368671603678393046500453124433745653263873601859379285365830537018006717182025340854069330799089916643301863245678799052063042731095", "id": "MD_3183871257623099411359368"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1000161980950572570891805
|
10001619809505725708918058402050377717390468191942584025995061977982739793323751247883843924605744087870606477903700901876278754113412419275637772641488536
| 2025-04-16T15:43:17
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.346836
|
indirect
| null | null | null | null | null | null |
CO_5130045445692224053727414
|
5130045445692224053727414823065274249063967142968615261341358219099161364590228790625272154729185193101034278579195094759004357409221022779963699058081699
|
2276695059955150520991431073129597855809770789416390344256262693964526510724990968793620019899894300880875132904203368171177352074284354652764993851028091
|
[
[
3.273816672709651,
7.963102155099863,
0
],
[
-3.273816672709651,
7.963102155099863,
0
],
[
0,
0,
6.929056790587621
]
] |
[
[
-2.138300890845928,
7.963102155099863,
5.1967925929407155
],
[
2.1383008908459282,
7.963102155099863,
1.7322641976469053
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[
0.7968400496753241,
9.00542112977238,
5.1967925929407155
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[
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9.00542112977238,
1.7322641976469053
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[
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6.920783180427346,
1.7322641976469053
],
[
0.7968400496753242,
6.920783180427346,
5.1967925929407155
],
[
-1.5016861432843345,
4.840493493682985,
5.1967925929407155
],
[
1.5016861432843345,
4.840493493682984,
1.7322641976469053
],
[
1.5016861432843345,
11.085710816516743,
1.7322641976469053
],
[
-1.5016861432843345,
11.085710816516741,
5.1967925929407155
],
[
-0.9752295777099069,
6.5716509422770875,
5.1967925929407155
],
[
0.975229577709907,
6.5716509422770875,
1.7322641976469053
],
[
0.9752295777098837,
9.354553367922582,
1.7322641976469053
],
[
-0.9752295777098838,
9.354553367922582,
5.1967925929407155
],
[
2.1146899107246157e-16,
12.19342235912991,
0
],
[
2.1146899107246157e-16,
12.19342235912991,
3.4645283952938106
],
[
1.0575613852569733e-17,
3.7327819510698155,
0
],
[
1.0575613852569733e-17,
3.7327819510698155,
3.4645283952938106
]
] |
[
true,
true,
true
] |
B4Li4S10
|
B2Li2S5
|
A5B2C2
|
[
"B",
"Li",
"S"
] |
[
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
5,
5,
5,
5,
3,
3,
3,
3
] | 18
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-15780__1783__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/1204/MD_6162146013856310306871204.json
| null |
{"ICSD_number": "401723", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-15780", "Space_group_rlx": 63, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 3.2738166727096512 7.9631021550998629 0.0000000000000000\n -3.2738166727096512 7.9631021550998629 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 6.9290567905876213\n S B Li\n 10 4 4\nSelective dynamics\nDirect\n 0.1734238498033989 0.8265761501966011 0.7500000000000000 T T T\n 0.8265761501966011 0.1734238498033989 0.2500000000000000 T T T\n 0.6871457334499738 0.4437478497756260 0.7500000000000000 T T T\n 0.4437478497756260 0.6871457334499738 0.2500000000000000 T T T\n 0.3128542665500262 0.5562521502243740 0.2500000000000000 T T T\n 0.5562521502243740 0.3128542665500262 0.7500000000000000 T T T\n 0.0745847224941656 0.5332805791688244 0.7500000000000000 T T T\n 0.5332805791688244 0.0745847224941656 0.2500000000000000 T T T\n 0.9254152775058344 0.4667194208311756 0.2500000000000000 T T T\n 0.4667194208311756 0.9254152775058344 0.7500000000000000 T T T\n 0.2636875063228885 0.5615751632095325 0.7500000000000000 T T T\n 0.5615751632095325 0.2636875063228885 0.2500000000000000 T T T\n 0.7363124936771044 0.4384248367904675 0.2500000000000000 T T T\n 0.4384248367904675 0.7363124936771044 0.7500000000000000 T T T\n 0.7656201139728438 0.7656201139728438 0.0000000000000000 T T T\n 0.7656201139728438 0.7656201139728438 0.5000000000000000 T T T\n 0.2343798860271562 0.2343798860271562 0.0000000000000000 T T T\n 0.2343798860271562 0.2343798860271562 0.5000000000000000 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": "6162146013856310306871204948622183511481406910927453224832929495546058445276308820556642327894208101561238695220124366589483417162000043179028477393919185", "id": "MD_6162146013856310306871204"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1000394356307813502307031
|
10003943563078135023070314157197691568741840443284308886441052643028059086504217729884742207092115831439827755985991539796657360025892918539697290441261726
| 2025-04-16T16:08:23
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.686518
|
indirect
| null | null | null | null | null | null |
CO_8793186727581243963856804
|
8793186727581243963856804300074641995891121523257348563917820898030023093492431492750206400868513736810777161927382580484064586866721863596321651217215616
|
11586095149130717710851376053869779071257525246018079383241963591413336542585500931001096105650434629358452296489500478197594358774472052903494128901102218
|
[
[
5.650652861810717,
0,
0
],
[
-2.8253264309053585,
4.89360892629312,
0
],
[
0,
0,
5.267736100917594
]
] |
[
[
2.825326430908169,
1.631202975429417,
3.825860590621345
],
[
-2.810822864126669e-12,
3.2624059508637027,
1.4418755102962486
],
[
0,
0,
0
],
[
0,
0,
3.2708763022651475
],
[
0,
0,
1.9968597986524463
]
] |
[
true,
true,
true
] |
C2Cs2Pd
|
C2Cs2Pd
|
A2B2C
|
[
"C",
"Cs",
"Pd"
] |
[
0.4,
0.4,
0.2
] |
[
55,
55,
46,
6,
6
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-16149__3542__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/8013/MD_3338147830794222281448013.json
| null |
{"ICSD_number": "94396", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-16149", "Space_group_rlx": 164, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 5.6506528618107170 0.0000000000000000 0.0000000000000000\n -2.8253264309053585 4.8936089262931199 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 5.2677361009175936\n Cs Pd C \n 2 1 2\nSelective dynamics\nDirect\n 0.6666666666669983 0.3333333333330017 0.7262817493752038 T T T\n 0.3333333333330017 0.6666666666669983 0.2737182506247962 T T T\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.6209263789230803 T T T\n 0.0000000000000000 0.0000000000000000 0.3790736210769197 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": "3338147830794222281448013019152905450840082089665942416968097202534473128518955839244778289085601636612141107014776254826511585506389704853168372043308623", "id": "MD_3338147830794222281448013"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1000350969482527950204299
|
10003509694825279502042998274496011452500996229391408710675794728029506473939635875341993006839870909688890326746402972966080196347615271145304610319119654
| 2025-04-17T18:26:41
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.476618
|
indirect
| null | null | null | null | null | null |
CO_5513008453112128168576841
|
5513008453112128168576841641112306834819684036820221299601575621349222819892967104940241934560322652889479805747396279523541116925707420255604088214540514
|
5674175656362251467010147862197924417956415278650078730694944543742544298214543861643639965489180359243673111524000613172301497087155749008018832953089456
|
[
[
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ClN3PtS4
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A4B3CD
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PO_1000454306012825414459387
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| 2025-04-16T18:11:35
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.659109
|
indirect
| null | null | null | null | null | null |
CO_1338437286415864169032985
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H12Cs2O16Te3
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Cs2H12O16Te3
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A16B12C3D2
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[
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| null |
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|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"}
|
PO_1000436546613541112142068
|
10004365466135411121420683278697942298452603743749331431173433316502817699915400116307636938043982597679608616677752447104101100462988053321906993346150209
| 2025-04-16T20:52:54
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.239565
|
indirect
| null | null | null | null | null | null |
CO_2783820516823946418144711
|
2783820516823946418144711591966625177301452705843578024824539057075701835389094692490187923087299232424900108099796136043018071404942179076645371257219522
|
760178797066246026378939844649759316979311276004708893665681950248865913428507588651185725390254710124133521327360619210253253349955774713517258908180318
|
[
[
2.658618955344015,
5.02103903867021,
0.1272442320904217
],
[
-2.658618955344015,
5.02103903867021,
0.1272442320904217
],
[
0,
5.6220795382456785,
6.723816559789442
]
] |
[
[
-2.106036966210364,
6.426558923231629,
1.808198372037782
],
[
2.106036966210364,
9.237598692354467,
5.170106651932503
],
[
0.2918402256565609,
11.330007955587883,
6.673172430591533
],
[
-0.2918402256565608,
8.518968186465042,
3.3112641506968115
],
[
-0.2918402256565614,
4.33414965999822,
0.30513259337875287
],
[
0.2918402256565616,
7.145189429121057,
3.667040873273473
],
[
1.3000003453677733,
11.37350446416545,
5.923466419816125
],
[
-1.3000003453677733,
8.56246469504261,
2.561558139921404
],
[
-1.3000003453677735,
4.29065315142065,
1.0548386041541595
],
[
1.3000003453677735,
7.101692920543489,
4.41674688404888
],
[
0.29051780511906444,
9.538868210003413,
3.8045671917496127
],
[
-0.2905178051190645,
6.727828440880573,
0.4426589118548901
],
[
-0.2905178051190639,
6.125289405582685,
3.173737832220674
],
[
0.29051780511906394,
8.936329174705524,
6.535646112115393
]
] |
[
true,
true,
true
] |
C4O8Sn2
|
C2O4Sn
|
A4B2C
|
[
"C",
"O",
"Sn"
] |
[
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] |
[
50,
50,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-3852__3620__Band_gap_GGA"
] | null |
data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/7104/MD_6502355681629364657477104.json
| null |
{"ICSD_number": "54909", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-3852", "Space_group_rlx": 15, "Structure_rlx": "cif to poscar ['Sn', 'C', 'O'] \n 1.00000000000000 \n 2.6586189553440152 5.0210390386702102 0.1272442320904217\n -2.6586189553440152 5.0210390386702102 0.1272442320904217\n 0.0000000000000000 5.6220795382456785 6.7238165597894417\n Sn C O \n 2 4 8\nSelective dynamics\nDirect\n 0.1039227505737370 0.8960772494262629 0.2500000000000000 T T T\n 0.8960772494262629 0.1039227505737370 0.7500000000000000 T T T\n 0.6398999359962690 0.5301285732855876 0.9703258548755489 T T T\n 0.5301285732855876 0.6398999359962690 0.4703258548755488 T T T\n 0.3601000640037310 0.4698714267144127 0.0296741451244512 T T T\n 0.4698714267144127 0.3601000640037310 0.5296741451244511 T T T\n 0.8977022848126214 0.4087264792521144 0.8562444920615382 T T T\n 0.4087264792521144 0.8977022848126214 0.3562444920615381 T T T\n 0.1022977151873787 0.5912735207478858 0.1437555079384618 T T T\n 0.5912735207478858 0.1022977151873787 0.6437555079384618 T T T\n 0.7014489459175171 0.5921749920343918 0.5413534076642211 T T T\n 0.5921749920343918 0.7014489459175171 0.0413534076642209 T T T\n 0.2985510540824829 0.4078250079656079 0.4586465923357791 T T T\n 0.4078250079656079 0.2985510540824829 0.9586465923357789 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": "6502355681629364657477104759298515193157306510887530239038388327365361195257718474553583578828768304561099400821150375502219813747444396730347832226158133", "id": "MD_6502355681629364657477104"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
|
PO_1000470248517543181388475
|
10004702485175431813884754953625292868850722366273566068016664008445170192441752597661424719163390143070727105531674587234515281067355981645154420615488448
| 2025-04-16T16:45:12
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.476991
|
indirect
| null | null | null | null | null | null |
CO_5986060234990077809506452
|
5986060234990077809506452925738802121958254474079978190832162670393097914132649227440848663378955844902506532495811848888507989625288577745316801621620799
|
8187627253345815545292140514297949212657884139104634960674299558054526207506774136792247727825083897842981656560282773108028575232091044952079168803910903
|
[
[
12.31608341733042,
0,
0
],
[
0,
5.670158775418296,
0.0222564277017779
],
[
0,
0.3238674059568861,
8.312979066626456
]
] |
[
[
9.112588026976228,
4.3141281172999,
3.0811448991588395
],
[
2.9545463183110185,
1.517964361096839,
1.0976010618561667
],
[
3.2034953903541914,
1.6798980640752796,
5.254090595169336
],
[
9.361537099019401,
4.476061820278345,
7.2376344324721265
],
[
7.1960747155716325,
1.4435032041939109,
1.136590684952539
],
[
1.0380330069064225,
4.388589274202828,
3.042155276062467
],
[
5.120008701758787,
4.550522977181271,
7.198644809375695
],
[
11.278050410423997,
1.6054369071723538,
5.293080218265766
],
[
5.098047772064599,
4.142240363125984,
2.6658831364935796
],
[
11.25608948072981,
1.6898521152707553,
1.5128628245214266
],
[
7.21803564526582,
1.8517858182491982,
5.669352357834654
],
[
1.0599939366006101,
4.3041740661044265,
6.822372669806807
],
[
5.040648588265318,
1.7731235406638863,
3.0837072618958663
],
[
11.198690296930527,
4.058968937732852,
1.0950386991191394
],
[
7.2754348290651025,
4.220902640711295,
5.251528232432368
],
[
1.1173931203998917,
1.9350572436423294,
7.240196795209094
],
[
3.2804928139857408,
4.351114791264789,
1.0999748003109973
],
[
9.43853452265095,
1.4809776871319504,
3.078771160704009
],
[
9.035590603344678,
1.6429113901103936,
7.235260694017236
],
[
2.8775488946794687,
4.513048494243232,
5.256464333624225
],
[
6.961892287617355,
4.288438292955799,
1.2043671173243955
],
[
0.8038505789521455,
1.5436541854409398,
2.97437884369061
],
[
5.354191129713064,
1.705587888419383,
7.130868377003838
],
[
11.512232838378274,
4.450371995934242,
5.360856650637623
]
] |
[
true,
true,
true
] |
Na8S12Te4
|
Na2S3Te
|
A3B2C
|
[
"Na",
"S",
"Te"
] |
[
0.3333333333333333,
0.5,
0.16666666666666666
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
52,
52,
52,
52,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-9958__9359__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/2251/MD_2348023519064042235872251.json
| null |
{"ICSD_number": "430311", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-9958", "Space_group_rlx": 14, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 12.3160834173304199 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 5.6701587754182956 0.0222564277017779\n 0.0000000000000000 0.3238674059568861 8.3129790666264558\n Na Te S \n 8 4 12\nSelective dynamics\nDirect\n 0.7398933344470180 0.7397906594202226 0.3686620376726992 T T T\n 0.2398933344470180 0.2602093405797774 0.1313379623273008 T T T\n 0.2601066655529820 0.2602093405797774 0.6313379623272937 T T T\n 0.7601066655529820 0.7397906594202226 0.8686620376727063 T T T\n 0.5842827197358673 0.2468072848150769 0.1360640544618619 T T T\n 0.0842827197358673 0.7531927151849231 0.3639359455381381 T T T\n 0.4157172802641327 0.7531927151849231 0.8639359455381381 T T T\n 0.9157172802641327 0.2468072848150769 0.6360640544618619 T T T\n 0.4139341704109398 0.7123252409387320 0.3187821477750816 T T T\n 0.9139341704109398 0.2876747590612680 0.1812178522249184 T T T\n 0.5860658295890602 0.2876747590612680 0.6812178522249184 T T T\n 0.0860658295890602 0.7123252409387320 0.8187821477750816 T T T\n 0.4092736641562880 0.2915681041160383 0.3701703051100367 T T T\n 0.9092736641562880 0.7084318958839617 0.1298296948899633 T T T\n 0.5907263358437120 0.7084318958839617 0.6298296948899633 T T T\n 0.0907263358437120 0.2915681041160383 0.8701703051100367 T T T\n 0.2663584439002449 0.7599292544844118 0.1302856029252126 T T T\n 0.7663584439002449 0.2400707455155882 0.3697143970747874 T T T\n 0.7336415560997551 0.2400707455155882 0.8697143970747874 T T T\n 0.2336415560997551 0.7599292544844118 0.6302856029252126 T T T\n 0.5652683610295313 0.7481564355620307 0.1428748729170906 T T T\n 0.0652683610295313 0.2518435644379693 0.3571251270829094 T T T\n 0.4347316389704687 0.2518435644379693 0.8571251270829094 T T T\n 0.9347316389704687 0.7481564355620307 0.6428748729170906 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": "2348023519064042235872251391934269204882175938507502737134660318579207475258831864379725344468184715252649042060030596665885406650244415256783076200930766", "id": "MD_2348023519064042235872251"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1000500767993419852153401
|
10005007679934198521534015709282585327171907806461718863851973246294120550262657862621520158928953383285118160212251102116496488874137176942004451135441172
| 2025-04-16T20:28:32
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 0.765445
|
indirect
| null | null | null | null | null | null |
CO_8789541189623451130702882
|
8789541189623451130702882734447623389034980904442986991038332959154355007542931671993815331388563954559112142632910502237043387527856230185915451285365089
|
8733680354811772152072853384797103378606320740966081665582545561378107377373799480661883083584828208195396649301951158938773321082016579344038739783315292
|
[
[
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Mo3O9Tl
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A9B3C
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data/MD/2426/MD_4081459603630227375742426.json
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data/MD/9506/MD_2356181443964077369959506.json
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{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
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PO_1000523149552089532655726
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| 2025-04-16T17:32:32
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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_1302968753128600153226242
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Mn4Mo6O16
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Mn2Mo3O8
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A8B3C2
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[
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data/MD/4557/MD_5374822440040663039664557.json
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{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"}
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PO_1000612626522182495535545
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| 2025-04-16T18:05:35
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.931815
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direct
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CO_4287831478753704425404723
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1.9695286923021589
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4.893614054706786,
0.5912807751922751
],
[
1.5209404151751509,
1.0659248756749564,
4.110322644318022
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[
4.562821245525453,
2.761764303356873,
8.81192606382832
],
[
4.562821245525453,
6.589453482388703,
5.292884194702572
],
[
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5.776220156656482,
0.12970415583845488
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[
1.5209404151751509,
1.948530977624652,
4.571899263671842
],
[
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1.8791582014071775,
9.273502683182139
],
[
4.562821245525453,
5.706847380439007,
4.8313075753487515
]
] |
[
true,
true,
true
] |
H4O20Pb4V4Zn4
|
HO5PbVZn
|
A5BCDE
|
[
"H",
"O",
"Pb",
"V",
"Zn"
] |
[
0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111
] |
[
82,
82,
82,
82,
30,
30,
30,
30,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1
] | 36
| 5
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-13284__7491__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/2671/MD_3904319518341844216462671.json
| null |
{"ICSD_number": "40083", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-13284", "Space_group_rlx": 62, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 6.0837616607006035 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 7.6553783580636594 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 9.4032068390205943\n Pb Zn V O H \n 4 4 4 20 4\nSelective dynamics\nDirect\n 0.2500000000000000 0.6305747571468245 0.3234445816285358 T T T\n 0.2500000000000000 0.1305747571468245 0.1765554183714642 T T T\n 0.7500000000000000 0.3694252428531755 0.6765554183714642 T T T\n 0.7500000000000000 0.8694252428531755 0.8234445816285358 T T T\n 0.0000000000000000 0.5000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.5000000000000000 0.5000000000000000 0.0000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.7500000000000000 0.8685079149147796 0.1848233018765129 T T T\n 0.7500000000000000 0.3685079149147796 0.3151766981234871 T T T\n 0.2500000000000000 0.1314920850852204 0.8151766981234871 T T T\n 0.2500000000000000 0.6314920850852204 0.6848233018765129 T T T\n 0.7500000000000000 0.6869518848133254 0.0686170152695880 T T T\n 0.7500000000000000 0.1869518848133254 0.4313829847304120 T T T\n 0.2500000000000000 0.3130481151866746 0.9313829847304120 T T T\n 0.2500000000000000 0.8130481151866746 0.5686170152695880 T T T\n 0.7500000000000000 0.0455304884443422 0.0755627569009221 T T T\n 0.7500000000000000 0.5455304884443422 0.4244372430990779 T T T\n 0.2500000000000000 0.9544695115556578 0.9244372430990779 T T T\n 0.2500000000000000 0.4544695115556578 0.5755627569009221 T T T\n 0.9896905265208318 0.8796676258978735 0.2905471265261141 T T T\n 0.5103094734791682 0.3796676258978735 0.2094528734738859 T T T\n 0.4896905265208318 0.1203323741021265 0.7094528734738859 T T T\n 0.0103094734791682 0.6203323741021265 0.7905471265261141 T T T\n 0.0103094734791682 0.1203323741021265 0.7094528734738859 T T T\n 0.4896905265208318 0.6203323741021265 0.7905471265261141 T T T\n 0.5103094734791682 0.8796676258978735 0.2905471265261141 T T T\n 0.9896905265208318 0.3796676258978735 0.2094528734738859 T T T\n 0.2500000000000000 0.6392386928272700 0.0628807581620592 T T T\n 0.2500000000000000 0.1392386928272700 0.4371192418379408 T T T\n 0.7500000000000000 0.3607613071727300 0.9371192418379408 T T T\n 0.7500000000000000 0.8607613071727300 0.5628807581620592 T T T\n 0.2500000000000000 0.7545309828575881 0.0137936087187001 T T T\n 0.2500000000000000 0.2545309828575881 0.4862063912812999 T T T\n 0.7500000000000000 0.2454690171424119 0.9862063912812999 T T T\n 0.7500000000000000 0.7454690171424119 0.5137936087187001 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", "hash": "3904319518341844216462671970107375077357164081608398308563397956763563788538787055720738388755663743151727940545243623328515689983716494731389900716576179", "id": "MD_3904319518341844216462671"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1000683741285411514532430
|
10006837412854115145324301010061042252007179261395289504790996364971870800638015927395393263095525938281934748588277794224780921740325817696576412294045191
| 2025-04-16T21:43:16
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.479085
|
indirect
| null | null | null | null | null | null |
CO_1292791820275153820819885
|
12927918202751538208198858556989069061971688568602430750443458299264713582777335355819986340455095579268424930020642561046838373918255171865997305101182900
|
5465704488356341398023862142636803615263231674016014154689103668029622963422513442824580930196983517025504796760615038212011826204280730748386982481414437
|
[
[
2.9836595789186475,
1.722616657338955,
4.116757283644489
],
[
-2.9836595756948654,
1.7226166629227035,
4.116757283644489
],
[
-3.2237796e-9,
-3.445233320251667,
4.116757283644804
]
] |
[
[
2.6674212810364094e-15,
9.771875281281327e-12,
12.078549759578795
],
[
1.9164507994266686e-15,
7.239075574469662e-12,
8.947912325417807
],
[
-1.2058157785372967,
-1.3509183582247741,
8.98889810924409
],
[
-0.5670217273995849,
1.7197262756202436,
8.988898109243904
],
[
1.772837505936887,
-0.36880791737365337,
8.988898109244031
]
] |
[
true,
true,
true
] |
BiFeO3
|
BiFeO3
|
A3BC
|
[
"Bi",
"Fe",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
83,
26,
8,
8,
8
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-18375__2674__Band_gap_GGA"
] | null |
data/MD/5369/MD_6787702540654400051675369.json
|
data/MD/8964/MD_5262331549579994077528964.json
| null |
{"ICSD_number": "162264", "Magnetic_ordering": "FM", "SNUMAT_id": "SM-18375", "Space_group_rlx": 146, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 2.9836595789186475 1.7226166573389550 4.1167572836444890\n -2.9836595756948654 1.7226166629227035 4.1167572836444890\n -0.0000000032237796 -3.4452333202516670 4.1167572836448043\n Bi Fe O \n 1 1 3\nSelective dynamics\nDirect\n 0.9779986955239011 0.9779986955239011 0.9779986955239011 T T T\n 0.7245113656944540 0.7245113656944540 0.7245113656944540 T T T\n 0.3950559475282063 0.7991958120236262 0.9892381792298082 T T T\n 0.7991958120236262 0.9892381792298082 0.3950559475282063 T T T\n 0.9892381792298082 0.3950559475282063 0.7991958120236262 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": "5262331549579994077528964458435097465101598061263465567987030818945290198783098598020547257646663586516104096608248046847712205869077932348566862527809070", "id": "MD_5262331549579994077528964"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"}
|
PO_1000688798348756480174293
|
10006887983487564801742939808048345517578372970475598848671139902298123704386491167950144554937782383055541813439079995844278985559895728532562120130188316
| 2025-04-16T15:18:29
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.156664
|
indirect
| null | null | null | null | null | null |
CO_1030791446745448059066705
|
10307914467454480590667059547748166084109852429802310488937668053194013865072589556161723844270662951037511893212369885495377583968180765332344684243958053
|
8986951602626019601262266048361744537035014135138772944639320580287486123097103502819971142186620420819907350775450989984263217263998168936340539781680144
|
[
[
4.605255350902761,
-2.640592053213964,
0
],
[
4.605255350902761,
2.640592053213964,
0
],
[
0,
0,
4.777204936072518
]
] |
[
[
4.605255350902761,
-0.8392724569166456,
4.6879174643616635
],
[
4.605255350902761,
0.8392724569166456,
2.299314996325404
],
[
1.5221467825735433,
-0.866053453443427,
4.741785666306647
],
[
1.522146782573543,
0.866053453443427,
2.3531831982703877
],
[
7.688363919231978,
0.8660534534434271,
2.3531831982703877
],
[
7.6883639192319775,
-0.8660534534434273,
4.741785666306647
],
[
1.8099150630506629,
-0.7435469786243383,
1.6989869487861067
],
[
1.8099150630506629,
0.7435469786243383,
4.087589416822365
],
[
7.400595638754859,
0.743546978624338,
4.087589416822365
],
[
7.400595638754859,
-0.7435469786243378,
1.6989869487861067
],
[
4.605255350902761,
-1.1718095140960183,
1.9597510841173227
],
[
4.605255350902761,
1.171809514096018,
4.348353552153582
]
] |
[
true,
true,
true
] |
Li2N6Si4
|
LiN3Si2
|
A3B2C
|
[
"Li",
"N",
"Si"
] |
[
0.16666666666666666,
0.5,
0.3333333333333333
] |
[
3,
3,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-3957__8631__Band_gap_GGA"
] | null |
data/MD/5369/MD_6787702540654400051675369.json
|
data/MD/8257/MD_5248197057129506713428257.json
| null |
{"ICSD_number": "34118", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-3957", "Space_group_rlx": 36, "Structure_rlx": "cif to poscar ['Li', 'Si', 'N'] \n 1.00000000000000 \n 4.6052553509027607 -2.6405920532139642 0.0000000000000000\n 4.6052553509027607 2.6405920532139642 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 4.7772049360725184\n Li Si N \n 2 4 6\nSelective dynamics\nDirect\n 0.6589174775965745 0.3410825224034255 0.9813096836108812 T T T\n 0.3410825224034255 0.6589174775965745 0.4813096836108812 T T T\n 0.3292504296261924 0.0012734320474408 0.9925857755235867 T T T\n 0.0012734320474408 0.3292504296261924 0.4925857755235867 T T T\n 0.6707495703738076 0.9987265679525592 0.4925857755235867 T T T\n 0.9987265679525592 0.6707495703738076 0.9925857755235867 T T T\n 0.3372971142029613 0.0557136800184423 0.3556445602651692 T T T\n 0.0557136800184423 0.3372971142029613 0.8556445602651692 T T T\n 0.6627028857970387 0.9442863199815577 0.8556445602651692 T T T\n 0.9442863199815577 0.6627028857970387 0.3556445602651692 T T T\n 0.7218838598468409 0.2781161401531591 0.4102296448116149 T T T\n 0.2781161401531591 0.7218838598468409 0.9102296448116149 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": "5248197057129506713428257913026437046374261748495056544663152737032146568290388211554585920985021901544400820110341072352837003539250977376472313338064453", "id": "MD_5248197057129506713428257"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"}
|
PO_1000613915299473053812952
|
10006139152994730538129521860713236229591849800215654437599369884855306362774232233700084792685234240877042506854936036763515249058230943313331688053079776
| 2025-04-16T17:38:31
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.071301
|
indirect
| null | null | null | null | null | null |
CO_2017555967043602621816454
|
2017555967043602621816454292685182854708557593081579554116071780227492819033813367295189090815518845377843630678321018297946836353272759400453747075012402
|
4731569204621183351569993474290578463855911180425524180849283448169319512283775195171242615341175039043854322153132520586134887587637912782333227627704417
|
[
[
2.470563238220924,
1.3073722317209144,
5.224157795233445
],
[
-0.0030323426681381,
2.7951557445602027,
5.224157795238864
],
[
-0.0030323427115134,
-0.0050415866534564,
5.924921511682511
]
] |
[
[
0,
0,
0
],
[
1.2322492764206363,
2.04874319481383,
8.186618551077409
],
[
0.270948930861662,
0.45048091232589454,
1.800086708309635
],
[
2.193549621979611,
3.647005477301766,
14.573150393845186
]
] |
[
true,
true,
true
] |
AlCuO2
|
AlCuO2
|
A2BC
|
[
"Al",
"Cu",
"O"
] |
[
0.25,
0.25,
0.5
] |
[
29,
13,
8,
8
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-4463__627__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/3952/MD_8509009266989122388083952.json
| null |
{"ICSD_number": "25593", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-4463", "Space_group_rlx": 166, "Structure_rlx": "cif to poscar 'Cu', 'Al', 'O'] \n 1.00000000000000 \n 2.4705632382209242 1.3073722317209144 5.2241577952334453\n -0.0030323426681381 2.7951557445602027 5.2241577952388640\n -0.0030323427115134 -0.0050415866534564 5.9249215116825109\n Cu Al O \n 1 1 2\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.1099407952783338 0.1099407952812257 0.1099407952788241 T T T\n 0.8900592047216662 0.8900592047187743 0.8900592047211759 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", "hash": "8509009266989122388083952659305284604088051967397192102133898166556328325080851562272513651433584449697203532574890300785925260595006938025389242185706947", "id": "MD_8509009266989122388083952"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1000683791233115803334856
|
10006837912331158033348560999017865950205390499365136033748394015467319462198264999792965383559904427763000969250813468621813395191967626554290173796292056
| 2025-04-16T17:12:08
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.39693
|
direct
| null | null | null | null | null | null |
CO_1825865626969057029059724
|
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[
true,
true,
true
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Br6Cs2Sn
|
Br6Cs2Sn
|
A6B2C
|
[
"Br",
"Cs",
"Sn"
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[
0.6666666666666666,
0.2222222222222222,
0.1111111111111111
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[
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55,
50,
35,
35,
35,
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35
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| 3
| 0
|
[
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[
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data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/0468/MD_6330637715277943476460468.json
| null |
{"ICSD_number": "158957", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-17603", "Space_group_rlx": 225, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n -0.0000000000000000 5.5784820467183094 5.5784820467183094\n 5.5784820467183094 0.0000000000000000 5.5784820467183094\n 5.5784820467183094 5.5784820467183094 0.0000000000000000\n Cs Sn Br\n 2 1 6\nSelective dynamics\nDirect\n 0.7500000000000000 0.7500000000000000 0.7500000000000000 T T T\n 0.2500000000000000 0.2500000000000000 0.2500000000000000 T T T\n -0.0000000000000000 -0.0000000000000000 0.0000000000000000 T T T\n 0.7621755043849848 0.7621755043849848 0.2378244956150153 T T T\n 0.2378244956150153 0.7621755043849848 0.2378244956150153 T T T\n 0.7621755043849848 0.2378244956150153 0.2378244956150153 T T T\n 0.2378244956150153 0.2378244956150153 0.7621755043849848 T T T\n 0.7621755043849848 0.2378244956150153 0.7621755043849848 T T T\n 0.2378244956150153 0.7621755043849848 0.7621755043849848 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", "hash": "6330637715277943476460468400052375995241688104263922026546662459768980963504856411360917828786391509485800001944009339301826198598681101395363311561198184", "id": "MD_6330637715277943476460468"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
|
PO_1000722221490007512587141
|
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| 2025-04-16T18:52:40
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.073561
|
direct
| null | null | null | null | null | null |
CO_8746077044389367050583581
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true,
true,
true
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Cu8O18P4
|
Cu4O9P2
|
A9B4C2
|
[
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"O",
"P"
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[
0.26666666666666666,
0.6,
0.13333333333333333
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8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8
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| 3
| 0
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[
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[
"snumat__snumatid_SM-18844__6314__Band_gap_GGA"
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data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/0517/MD_9613989920454310886180517.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"}
|
PO_1000722813591246263293091
|
10007228135912462632930910041134116827060306824570883038059138808659478108952603093713587968477216278918376611018571705280144539890069664097854907961401321
| 2025-04-16T18:47:29
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 4.324018
|
indirect
| null | null | null | null | null | null |
CO_2579005452952597966077059
|
2579005452952597966077059119834152724474198769855464856087463694414941781456068196036091650167406837673285360608391024862222092543917091473727677010996975
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1.6808134099737917
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[
4.947400798706923,
1.0176936128510587,
9.799826769948483
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] |
[
true,
true,
true
] |
H2O14Rb2Se4Zn4
|
HO7RbSe2Zn2
|
A7B2C2DE
|
[
"H",
"O",
"Rb",
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"Zn"
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[
0.07692307692307693,
0.5384615384615384,
0.07692307692307693,
0.15384615384615385,
0.15384615384615385
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| 5
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[
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[
"snumat__snumatid_SM-14167__7495__Band_gap_GGA"
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data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/1615/MD_9201635276192577685121615.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"}
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PO_1000749257257059995364852
|
10007492572570599953648520437512714945431521095100929375777513478946378979641833288479075329073403310524561143669220033578167678636335404024180994206474654
| 2025-04-16T18:56:42
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 6.406348
|
indirect
| null | null | null | null | null | null |
CO_3196396788192911035379159
|
319639678819291103537915909030266639087874992931050207170836884957704626248205495828807375822403794627530839740725780581517896434969508334911942268642972
|
4666582465627873873649599094871278230717337824799553781694737758480520014524153650280502295434641508627089192922677821882664868613815829634129516772105440
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[
[
4.466666519207047,
0,
0
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[
0,
4.545093827548023,
0
],
[
0,
0,
5.12884833283185
]
] |
[
[
2.2333332596035236,
2.2725469137740113,
2.564424166415925
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[
0,
0,
0
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[
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1.4299962416545557,
2.564424166415925
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1.413619715532719,
3.1150975858934666,
2.564424166415925
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[
0.8197135440708047,
0.8425506721194554,
0
],
[
3.6469529751362426,
3.7025431554285673,
0
]
] |
[
true,
true,
true
] |
C2O4
|
CO2
|
A2B
|
[
"C",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
6,
6,
8,
8,
8,
8
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-19225__3482__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/7492/MD_1059355191774220502797492.json
| null |
{"ICSD_number": "110776", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-19225", "Space_group_rlx": 58, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 4.4666665192070472 0.0000000000000000 0.0000000000000000\n -0.0000000000000000 4.5450938275480226 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 5.1288483328318497\n C O \n 2 4\nSelective dynamics\nDirect\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 -0.0000000000000000 0.0000000000000000 T T T\n 0.6835179636863344 0.3146241410875355 0.5000000000000000 T T T\n 0.3164820363136656 0.6853758589124644 0.5000000000000000 T T T\n 0.1835179636863344 0.1853758589124645 -0.0000000000000000 T T T\n 0.8164820363136656 0.8146241410875356 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", "hash": "1059355191774220502797492650983389142569487181335619783337051915672878689453227364532013394543832327485316133212212695259127321941096523916008548655967683", "id": "MD_1059355191774220502797492"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1000754194524807452776941
|
10007541945248074527769415958726612375067260058617318872693475808269071996299892152419797720750375433207676992771426827373869880719576377766203607688459363
| 2025-04-16T20:16:51
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.027971
|
indirect
| null | null | null | null | null | null |
CO_6129184133614613893901683
|
612918413361461389390168364372381091950152110718804554478089725232890399476803632702049271391275696831513995614478415302477540676180664609776569511447984
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6.401406820126864,
0,
0
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[
0,
7.313249964431129,
0
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[
0,
0,
9.814766965444703
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[
[
3.200703410063432,
5.52910139806888,
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0,
1.7841485663622476,
0
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2.8575000930317196,
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0,
2.4536917413611756
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1.600351705031716,
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7.361075224083526
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6.540644032633065
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1.3537913484099164,
5.521582267839323,
3.2741229328116384
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4.308690403134086,
1.2893394725514074
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[
0,
4.308690403134086,
8.525427492893295
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] |
[
true,
true,
true
] |
Bi2Br2Cu6O16Se4
|
BiBrCu3O8Se2
|
A8B3C2DE
|
[
"Bi",
"Br",
"Cu",
"O",
"Se"
] |
[
0.06666666666666667,
0.06666666666666667,
0.2,
0.5333333333333333,
0.13333333333333333
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[
83,
83,
34,
34,
34,
34,
29,
29,
29,
29,
29,
29,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 5
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-13032__2597__Band_gap_GGA"
] | null |
data/MD/5369/MD_6787702540654400051675369.json
|
data/MD/8894/MD_1127548630458656582418894.json
| null |
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{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"}
|
PO_1000749569384887073171669
|
10007495693848870731716691672133702174739611381550408251307861717226275291697964536363717842654822045336394307614188325418972821293343118737799265747426771
| 2025-04-16T20:27:55
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 0.607422
|
indirect
| null | null | null | null | null | null |
CO_1095924168337911917941260
|
1095924168337911917941260688153446681316323411267005142527040146235469112968821620180409701016662268425222505779422572201906440648852565907299272292879999
|
343164512798710037878766923098771112712649003750273447784147488776921807689436134417883626056762004978084142374376080805886214676643155114687670231445469
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[
[
4.264691070062873,
0,
0
],
[
-2.1323455350314364,
3.693330805963061,
0
],
[
0,
0,
4.90227078818057
]
] |
[
[
0,
0,
4.885476237472448
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[
2.1323455350335574,
1.2311102686531288,
2.644067172262668
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[
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2.462220537309932,
2.1450002100334977
],
[
2.1323455350335574,
1.2311102686531288,
4.398895358940181
]
] |
[
true,
true,
true
] |
HAlGeSr
|
AlGeHSr
|
ABCD
|
[
"Al",
"Ge",
"H",
"Sr"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
38,
13,
32,
1
] | 4
| 4
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-10881__633__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/1181/MD_2919500879480921080181181.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_1000701942796784506933745
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| 2025-04-16T21:29:37
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DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 5.400927
|
direct
| null | null | null | null | null | null |
CO_7241151020859827020309075
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7241151020859827020309075793475723943672035561218079659486236980495338353637668003809017342678528846226780433035876942459643740528192310134345717255472501
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[
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4.621096653435794,
0
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[
true,
true,
true
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Ca2Cl4
|
CaCl2
|
A2B
|
[
"Ca",
"Cl"
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[
0.3333333333333333,
0.6666666666666666
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[
20,
20,
17,
17,
17,
17
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| 2
| 0
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[
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0
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[
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data/MD/9649/MD_3350581822568755326329649.json
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data/MD/5298/MD_4593048360597966205685298.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_1000781874688025680226456
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10007818746880256802264561415710199796609032773238889529760127156503635839346278967205466006884876696761470078947792342973633798348526526494359776582235739
| 2025-04-16T18:56:42
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.111469
|
indirect
| null | null | null | null | null | null |
CO_4424830652694366727843224
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true
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P16Se16
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PSe
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AB
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[
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[
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data/MD/9649/MD_3350581822568755326329649.json
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data/MD/5609/MD_8168860564007127505155609.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_1000761039631788249233967
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10007610396317882492339674417578196661283629300684572217948774973391676715064572342437390173494983007742788071167833158092671124485730807373278935890056786
| 2025-04-16T16:05:15
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 3.218315
|
indirect
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CO_1034972953081829121953184
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C12Fe2N12Tl8
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C6FeN6Tl4
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A6B6C4D
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data/MD/9649/MD_3350581822568755326329649.json
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data/MD/1239/MD_1302293931423527911271239.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_1000862990919946166244629
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| 2025-04-16T17:45:01
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DS_1nbddfnjxbjc_0
| 1
|
VASP
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DFT-HSE06
| null | null | null | null | 1.505823
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indirect
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CO_1295656431641207414759719
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K4P4Pd4S16
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KPPdS4
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A4BCD
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data/MD/0722/MD_1250827789474358448040722.json
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{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
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PO_1000850058128934707743204
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10008500581289347077432045129984039752099492308824696597677008979614086822612901964876772971438246222699049232225022111347103904611303083387920409462967115
| 2025-04-16T21:28:46
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.58675
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indirect
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CO_1290487462488822504512611
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In2Li2Mo4O16
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InLiMo2O8
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A8B2CD
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[
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[
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data/MD/8675/MD_5118799812621440821368675.json
| null |
{"ICSD_number": "91269", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-12643", "Space_group_rlx": 15, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 5.8475218133129472 4.8224241967114851 0.0163117046089591\n -5.8475218133129472 4.8224241967114851 0.0163117046089591\n 0.0000000000000000 0.1488292161041611 5.0786287329873678\n In Mo Li O \n 2 4 2 16\nSelective dynamics\nDirect\n 0.0894246319509477 0.9105753680490523 0.2500000000000000 T T T\n 0.9105753680490523 0.0894246319509477 0.7500000000000000 T T T\n 0.4299571183796189 0.1106757243506422 0.7491895349393616 T T T\n 0.8893242756493578 0.5700428816203811 0.7508104650606384 T T T\n 0.5700428816203811 0.8893242756493578 0.2508104650606384 T T T\n 0.1106757243506422 0.4299571183796189 0.2491895349393616 T T T\n 0.5866396165428753 0.4133603834571247 0.2500000000000000 T T T\n 0.4133603834571247 0.5866396165428753 0.7500000000000000 T T T\n 0.1897095595284526 0.0597895439135527 0.8891519776002852 T T T\n 0.9402104560864473 0.8102904404715474 0.6108480223997148 T T T\n 0.8102904404715474 0.9402104560864473 0.1108480223997148 T T T\n 0.0597895439135527 0.1897095595284526 0.3891519776002852 T T T\n 0.6520394835806940 0.0551485072930689 0.5649909839458118 T T T\n 0.9448514927069311 0.3479605164193060 0.9350090160541882 T T T\n 0.3479605164193060 0.9448514927069311 0.4350090160541882 T T T\n 0.0551485072930689 0.6520394835806940 0.0649909839458118 T T T\n 0.5562961619820044 0.1684860338549257 0.0435524896209785 T T T\n 0.8315139661450743 0.4437038380179956 0.4564475103790215 T T T\n 0.4437038380179956 0.8315139661450743 0.9564475103790215 T T T\n 0.1684860338549257 0.5562961619820044 0.5435524896209785 T T T\n 0.4353926240301220 0.3175396447280647 0.5904428584407242 T T T\n 0.6824603552719353 0.5646073759698780 0.9095571415592758 T T T\n 0.5646073759698780 0.6824603552719353 0.4095571415592758 T T T\n 0.3175396447280647 0.4353926240301220 0.0904428584407242 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": "511879981262144082136867517877089393058531613594247977179607961297451220295769902620050537065227643141466729359499464945536126608068335993546579982383073", "id": "MD_5118799812621440821368675"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1001640807469718253961331
|
10016408074697182539613315040369990406382449367647011330141260162108412697084640266478976633353792032435940775896806369746730101048355186051802372252042234
| 2025-04-16T21:44:51
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 0.97432
|
indirect
| null | null | null | null | null | null |
CO_4742394550187350199801030
|
4742394550187350199801030322549311106119474365418071063557255877913226349062033114555539504846053717169641552414284564694514831323584425202951695356595004
|
7768948526079880372368533453143263509443030809776136470430984132368161746550487129490557789623622292491038348077269495880251181760224919267873133700520475
|
[
[
3.355023497153051,
0,
0
],
[
-1.6775117485765254,
2.9055355788237014,
0
],
[
0,
0,
10.905924966207026
]
] |
[
[
0,
0,
5.4581958182061525
],
[
0,
0,
0.005233335102639228
],
[
1.6775117485781943,
0.9685118596069369,
8.108509392468752
],
[
-1.6689059492608597e-12,
1.9370237192167643,
2.655546909365239
],
[
-1.6689059492608597e-12,
1.9370237192167643,
6.550800218989205
],
[
1.6775117485781943,
0.9685118596069369,
1.0978377358856928
]
] |
[
true,
true,
true
] |
N2Na2Sn2
|
NNaSn
|
ABC
|
[
"N",
"Na",
"Sn"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
50,
50,
11,
11,
7,
7
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-9858__9118__Band_gap_GGA"
] | null |
data/MD/5369/MD_6787702540654400051675369.json
|
data/MD/0222/MD_4479722761623257026250222.json
| null |
{"ICSD_number": "172471", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-9858", "Space_group_rlx": 186, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 3.3550234971530508 0.0000000000000000 0.0000000000000000\n -1.6775117485765254 2.9055355788237014 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 10.9059249662070261\n Sn Na N \n 2 2 2\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.5004798616457435 T T T\n 0.0000000000000000 0.0000000000000000 0.0004798616457435 T T T\n 0.6666666666669983 0.3333333333330017 0.7434957986226465 T T T\n 0.3333333333330017 0.6666666666669983 0.2434957986226465 T T T\n 0.3333333333330017 0.6666666666669983 0.6006643397316083 T T T\n 0.6666666666669983 0.3333333333330017 0.1006643397316083 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", "hash": "4479722761623257026250222919617883966589587707342331960741912898194117468660810957323979772939313717982492604771135839357488051169857065690325704400362623", "id": "MD_4479722761623257026250222"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"}
|
PO_1001846457673392491744188
|
10018464576733924917441880651160680665973136787227668165862077086465923793201782932404585616975944354459510392804372857033993230446348138502865944415328699
| 2025-04-16T21:17:28
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 0.567227
|
indirect
| null | null | null | null | null | null |
CO_1227591289715117626475638
|
12275912897151176264756381859009269604012311179372799539233640533367360688576570305239697309959362802344879089261231964245527941601167172236818192066015784
|
7677881889123659999641930001919713500656035782008898553533736309227033669961249899022139730583141777639599849157681999626713093485216426765038665937345990
|
[
[
4.233347730062827,
0,
0
],
[
-2.1166738650314136,
3.6661866772859,
0
],
[
0,
0,
7.249185676410649
]
] |
[
[
0,
0,
0
],
[
2.1166738650335195,
1.2220622257607507,
2.703690076727082
],
[
-2.1057747334992833e-12,
2.444124451525149,
4.545495599683567
],
[
2.1166738650335195,
1.2220622257607507,
5.273752484118977
],
[
-2.1057747334992833e-12,
2.444124451525149,
1.9754331922916726
]
] |
[
true,
true,
true
] |
As2SrZn2
|
As2SrZn2
|
A2B2C
|
[
"As",
"Sr",
"Zn"
] |
[
0.4,
0.2,
0.4
] |
[
38,
30,
30,
33,
33
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-14439__1263__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/3846/MD_8378362454416324537513846.json
| null |
{"ICSD_number": "23248", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-14439", "Space_group_rlx": 164, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 4.2333477300628273 0.0000000000000000 0.0000000000000000\n -2.1166738650314136 3.6661866772859000 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 7.2491856764106490\n Sr Zn As\n 1 2 2\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.6666666666669983 0.3333333333330017 0.3729646607790826 T T T\n 0.3333333333330017 0.6666666666669983 0.6270353392209174 T T T\n 0.6666666666669983 0.3333333333330017 0.7274958484344154 T T T\n 0.3333333333330017 0.6666666666669983 0.2725041515655846 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": "8378362454416324537513846496718383775425667549322093453854845339057784994711911129898060000443287504680513784404017649123117031821443772099806778328436921", "id": "MD_8378362454416324537513846"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1001821213781628666037831
|
10018212137816286660378314219589916668888239281012322625040699253224227321484766415372116879932359785219240096591307812991429271019168538175137355677709989
| 2025-04-16T16:21:06
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 0.689303
|
indirect
| null | null | null | null | null | null |
CO_4908199257915820480763427
|
4908199257915820480763427095100432068909574827183943569053173498440481525014159094941945383929800589168761269326042251767430019297144760108232805515293032
|
7625521870364489760057608099080148085526925468501262215682067195108379401637905757005907625616133838599359537105899535916597968377167373833090801216254766
|
[
[
2.1570848926524193,
8.300670777369087,
-0.038683944580816
],
[
-2.1570848926524193,
8.300670777369087,
-0.038683944580816
],
[
0,
3.2161247122951253,
8.060599048426845
]
] |
[
[
2.1120908418513716e-17,
14.521818519951907,
0.3055041415466691
],
[
-1.2400945186339365e-17,
5.295647747081391,
7.677727017718543
],
[
4.743955016148453e-17,
8.845767182543385,
4.781018569668678
],
[
-4.743955016148453e-17,
10.971699084489913,
3.202212589596533
],
[
1.6859375254346018e-17,
6.571420370246747,
3.778100418079537
],
[
7.672300074382094e-17,
13.246045896786553,
4.205130741185676
],
[
-1.6251770546452917e-18,
3.0481715780321714,
4.693692512894561
],
[
5.713632828590312e-17,
16.76929468900113,
3.289538646370652
],
[
4.73519069124062e-18,
4.338477803572863,
2.457241476830308
],
[
-1.0267754830549475e-16,
15.478988463460434,
5.525989682434904
],
[
2.407465778626881e-17,
8.730902972025502,
1.9137199457829035
],
[
-2.407465778626881e-17,
11.086563295007798,
6.0695112134823095
]
] |
[
true,
true,
true
] |
Cu6K2Te4
|
Cu3KTe2
|
A3B2C
|
[
"Cu",
"K",
"Te"
] |
[
0.5,
0.16666666666666666,
0.3333333333333333
] |
[
19,
19,
29,
29,
29,
29,
29,
29,
52,
52,
52,
52
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-16913__6261__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/4279/MD_4916581254004572557294279.json
| null |
{"ICSD_number": "100830", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-16913", "Space_group_rlx": 12, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 2.1570848926524193 8.3006707773690867 -0.0386839445808160\n -2.1570848926524193 8.3006707773690867 -0.0386839445808160\n 0.0000000000000000 3.2161247122951253 8.0605990484268446\n K Cu Te\n 2 6 4\nSelective dynamics\nDirect\n 0.8657853475138249 0.8657853475138249 0.0462109731687474 T T T\n 0.1342146524861751 0.1342146524861751 0.9537890268312526 T T T\n 0.4171527802148910 0.4171527802148910 0.5971383480079191 T T T\n 0.5828472197851090 0.5828472197851090 0.4028616519920808 T T T\n 0.3044684686051041 0.3044684686051041 0.4716344874583165 T T T\n 0.6955315313948960 0.6955315313948960 0.5283655125416835 T T T\n 0.0706712956937765 0.0706712956937765 0.5829790284363322 T T T\n 0.9293287043062235 0.9293287043062235 0.4170209715636678 T T T\n 0.2019007001530251 0.2019007001530251 0.3067839118364313 T T T\n 0.7980992998469748 0.7980992998469748 0.6932160881635686 T T T\n 0.4790308211524945 0.4790308211524945 0.2420144628877877 T T T\n 0.5209691788475055 0.5209691788475055 0.7579855371122124 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": "4916581254004572557294279241423861058684481080335674859883016618273885056656576379347103139225968852615895631428868820373437114074542327771637080999380248", "id": "MD_4916581254004572557294279"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1001863312629374031274053
|
10018633126293740312740537248904593865227413386712352023773578718369350632239027119076907825438319336027812264067390062163712197904391904359058198430543135
| 2025-04-16T17:21:42
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.489566
|
indirect
| null | null | null | null | null | null |
CO_7517848058722463850965437
|
7517848058722463850965437582660859800134762855343686882180895135435766267307987855732871038034785542956355791026351567628600295935352456830023481437668371
|
6891054193199426896984860268889118451005061942675041533050484756623734519836387425993524177916885974411870705021755044804654882408964941135022996362609426
|
[
[
0,
2.8627917014688817,
2.8627917014688817
],
[
2.8627917014688817,
0,
2.8627917014688817
],
[
2.8627917014688817,
2.8627917014688817,
0
]
] |
[
[
0,
0,
0
],
[
1.4313958507344409,
1.4313958507344409,
1.4313958507344409
]
] |
[
true,
true,
true
] |
AlAs
|
AlAs
|
AB
|
[
"Al",
"As"
] |
[
0.5,
0.5
] |
[
13,
33
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-19103__551__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/7888/MD_4676289980253109018577888.json
| null |
{"ICSD_number": "185081", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-19103", "Space_group_rlx": 216, "Structure_rlx": "cif to poscar 'Al', 'As'] \n 1.00000000000000 \n 0.0000000000000000 2.8627917014688817 2.8627917014688817\n 2.8627917014688817 0.0000000000000000 2.8627917014688817\n 2.8627917014688817 2.8627917014688817 0.0000000000000000\n Al As\n 1 1\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.2500000000000000 0.2500000000000000 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", "hash": "4676289980253109018577888301790500760434729531927751320984858878054337670565526763600288104555697041441508620126467541421575828118932618116264945730408296", "id": "MD_4676289980253109018577888"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1001750353801184293902924
|
10017503538011842939029249266632781105103553872806261935180022127885273148893121277367152976150237625984961552306517341428601768925614308622891416429440986
| 2025-04-16T16:23:41
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.576314
|
indirect
| null | null | null | null | null | null |
CO_3985359196534697765454990
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3985359196534697765454990983561162659234081163942239083496397544587032038362725939204641373493330704516979129657706519954336899746178002438044198798233255
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[
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[
true,
true,
true
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C4Ag2N4Na2
|
AgC2N2Na
|
A2B2CD
|
[
"Ag",
"C",
"N",
"Na"
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[
0.16666666666666666,
0.3333333333333333,
0.3333333333333333,
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[
47,
47,
11,
11,
6,
6,
6,
6,
7,
7,
7,
7
] | 12
| 4
| 0
|
[
0,
0,
0
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[
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data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/9571/MD_2217357277404780646219571.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"}
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PO_1001757745414468830096398
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| 2025-04-16T21:51:46
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 0.257908
|
indirect
| null | null | null | null | null | null |
CO_1013024261954922220435062
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10.79922980384962
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[
4.763971203325538,
2.236316199724079,
1.542184891653919
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] |
[
true,
true,
true
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Al2Rb12Sb6
|
AlRb6Sb3
|
A6B3C
|
[
"Al",
"Rb",
"Sb"
] |
[
0.1,
0.6,
0.3
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37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
13,
13,
51,
51,
51,
51,
51,
51
] | 20
| 3
| 0
|
[
0,
0,
0
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[
"snumat__snumatid_SM-17136__730__Band_gap_GGA"
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data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/2032/MD_4863818337176940900982032.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"}
|
PO_1001740548887543818925738
|
10017405488875438189257382995006555975934164785595861074968485695513282153301323420883025311976748171419817534341914940219735279627406584469247790252960010
| 2025-04-16T21:38:17
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.653473
|
direct
| null | null | null | null | null | null |
CO_6042432276436356379947271
|
6042432276436356379947271066205527566682929990087803261266859432190524086526637142480029597250889038941550438883832968734837300999124890663949678361000266
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0.5561207420150298,
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[
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1.1765341267621086,
5.884704806373429
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[
true,
true,
true
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Cu2O24P4Rb4V4
|
CuO12P2Rb2V2
|
A12B2C2D2E
|
[
"Cu",
"O",
"P",
"Rb",
"V"
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[
0.05263157894736842,
0.631578947368421,
0.10526315789473684,
0.10526315789473684,
0.10526315789473684
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23,
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29,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8
] | 38
| 5
| 0
|
[
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0
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[
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data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/3232/MD_5154570410931003690893232.json
| null |
{"ICSD_number": "260010", "Magnetic_ordering": "FM", "SNUMAT_id": "SM-13229", "Space_group_rlx": 14, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 11.5384277473560903 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 5.0344783512389961 -0.0215295976336323\n 0.0000000000000000 0.5561207420150298 9.4860618751569170\n Rb V P Cu O \n 4 4 4 2 24\nSelective dynamics\nDirect\n 0.1351519277293391 0.4465059490989916 0.3928554804744451 T T T\n 0.6351519277293391 0.5534940509010084 0.1071445195255549 T T T\n 0.8648480722706609 0.5534940509010084 0.6071445195255549 T T T\n 0.3648480722706609 0.4465059490989916 0.8928554804744451 T T T\n 0.8865977570547230 0.0513256119509364 0.2539377302580448 T T T\n 0.3865977570547230 0.9486743880490636 0.2460622697419552 T T T\n 0.1134022429452770 0.9486743880490636 0.7460622697419552 T T T\n 0.6134022429452770 0.0513256119509364 0.7539377302580448 T T T\n 0.1383102762751065 0.9979005060926625 0.0785489974987001 T T T\n 0.6383102762751065 0.0020994939073375 0.4214510025012999 T T T\n 0.8616897237248935 0.0020994939073375 0.9214510025012999 T T T\n 0.3616897237248935 0.9979005060926625 0.5785489974987001 T T T\n 0.0000000000000000 0.5000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.1686227139617529 0.0936987299947631 0.9248243624533714 T T T\n 0.6686227139617529 0.9063012700052369 0.5751756375466286 T T T\n 0.8313772860382471 0.9063012700052369 0.0751756375466286 T T T\n 0.3313772860382471 0.0936987299947631 0.4248243624533714 T T T\n 0.8757556061724259 0.3638835030045016 0.2933205203885976 T T T\n 0.3757556061724259 0.6361164969955055 0.2066794796114024 T T T\n 0.1242443938275741 0.6361164969955055 0.7066794796114024 T T T\n 0.6242443938275741 0.3638835030045016 0.7933205203885976 T T T\n 0.1188112824845717 0.6971168948976469 0.0946223625377129 T T T\n 0.6188112824845717 0.3028831051023531 0.4053776374622871 T T T\n 0.8811887175154283 0.3028831051023531 0.9053776374622871 T T T\n 0.3811887175154283 0.6971168948976469 0.5946223625377129 T T T\n 0.9723835875104925 0.8800957063607413 0.3636465415048562 T T T\n 0.4723835875104925 0.1199042936392516 0.1363534584951438 T T T\n 0.0276164124895075 0.1199042936392516 0.6363534584951438 T T T\n 0.5276164124895075 0.8800957063607413 0.8636465415048562 T T T\n 0.2373100720487642 0.0792717508316656 0.1767911216673070 T T T\n 0.7373100720487642 0.9207282491683344 0.3232088783326930 T T T\n 0.7626899279512358 0.9207282491683344 0.8232088783326930 T T T\n 0.2626899279512358 0.0792717508316656 0.6767911216673070 T T T\n 0.0278828996920879 0.1651282621164754 0.1207275504743990 T T T\n 0.5278828996920879 0.8348717378835246 0.3792724495255939 T T T\n 0.9721171003079121 0.8348717378835246 0.8792724495256010 T T T\n 0.4721171003079121 0.1651282621164754 0.6207275504743990 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", "hash": "5154570410931003690893232864498216428394995285303827548420728091151919228812311214106937765613700143192527365612177142227498747992058943329520541698762911", "id": "MD_5154570410931003690893232"}
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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_1001764624809807459815839
|
10017646248098074598158398157934973909460087254186881069886360177009571424063709936711768449552455674218420488775884365756945688855753578865210514727230933
| 2025-04-16T18:47:34
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.890358
|
indirect
| null | null | null | null | null | null |
CO_1490193978680035207320076
|
1490193978680035207320076708201868657887020340555436588687938809528058137614873757976148159102857821880633463189927234605431021196812552484647773392720019
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6.208674569812854,
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[
2.937650855359414,
4.779581853650004,
9.34664125456448
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[
true,
true,
true
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Cu4Lu4S8
|
CuLuS2
|
A2BC
|
[
"Cu",
"Lu",
"S"
] |
[
0.25,
0.25,
0.5
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[
29,
29,
29,
29,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-8072__5999__Band_gap_GGA"
] | null |
data/MD/5369/MD_6787702540654400051675369.json
|
data/MD/3017/MD_1060971898058836466833017.json
| null |
{"ICSD_number": "172852", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-8072", "Space_group_rlx": 62, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 3.9168678071458856 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 6.2086745698128540 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 13.2056999109033306\n Cu Lu S \n 4 4 8\nSelective dynamics\nDirect\n 0.2500000000000000 0.1145546415709742 0.9497271295302731 T T T\n 0.2500000000000000 0.3854453584290187 0.4497271295302731 T T T\n 0.7500000000000000 0.8854453584290257 0.0502728704697270 T T T\n 0.7500000000000000 0.6145546415709743 0.5502728704697269 T T T\n 0.2500000000000000 0.0029947629846397 0.6342106350549050 T T T\n 0.2500000000000000 0.4970052370153603 0.1342106350549050 T T T\n 0.7500000000000000 0.9970052370153603 0.3657893649450950 T T T\n 0.7500000000000000 0.5029947629846397 0.8657893649450950 T T T\n 0.2500000000000000 0.7391882413574824 0.9610423320160875 T T T\n 0.2500000000000000 0.7608117586425176 0.4610423320160875 T T T\n 0.7500000000000000 0.2608117586425175 0.0389576679839125 T T T\n 0.7500000000000000 0.2391882413574824 0.5389576679839125 T T T\n 0.2500000000000000 0.2698232207061987 0.7922267416627123 T T T\n 0.2500000000000000 0.2301767792938013 0.2922267416627123 T T T\n 0.7500000000000000 0.7301767792938013 0.2077732583372877 T T T\n 0.7500000000000000 0.7698232207061987 0.7077732583372877 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": "10609718980588364668330174453237010623638478165421857232323026159432981445480091559335161598335419603641747335005469929568066447827608636757472986393657269", "id": "MD_1060971898058836466833017"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"}
|
PO_1001734552763046926919357
|
10017345527630469269193571152409045482889526594710970879551309951868300403117575488666336154603132470843360387494839042129910267107958853428955728041466424
| 2025-04-16T15:44:22
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 2.237308
|
indirect
| null | null | null | null | null | null |
CO_1033091685681114835623767
|
103309168568111483562376743901924175426029358888399960935395244385841466038646783647577743378254183789167585554568838450959366462638134636650528386028483
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3535207136058240139034360007576643001824740223626221742837163139932345581658885184395554003911989938947159612546865185497841625673395969402160851310319017
|
[
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[
5.65798432350694,
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[
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7.427325653123515,
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2.25095461637563,
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4.03741786467126,
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4.0374178646713,
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7.005367741634955
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[
1.6205664588356397,
9.065013987476592,
-0.21959311378844107
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[
true,
true,
true
] |
Cl16Re4Te8
|
Cl4ReTe2
|
A4B2C
|
[
"Cl",
"Re",
"Te"
] |
[
0.5714285714285714,
0.14285714285714285,
0.2857142857142857
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[
75,
75,
75,
75,
52,
52,
52,
52,
52,
52,
52,
52,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 28
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-14425__4846__Band_gap_GGA"
] | null |
data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/6599/MD_1386581723604844741546599.json
| null |
{"ICSD_number": "165335", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-14425", "Space_group_rlx": 82, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n -5.6579842803451612 5.6579843235069402 7.2249608554232934\n 5.6579842803451612 -5.6579843235069402 7.2249608554232934\n 5.6579843235069402 5.6579842803451612 -7.2249608554232934\n Re Te Cl\n 4 8 16\nSelective dynamics\nDirect\n 0.3134041137125010 0.3865341786515515 0.8411377030905740 T T T\n 0.5453964755609775 0.4722664106219341 0.1588622969094260 T T T\n 0.5277335893780659 0.6865958862874990 0.0731300649390576 T T T\n 0.6134658213484485 0.4546035244390225 0.9268699350609424 T T T\n 0.3303183925126305 0.5778390480070641 0.1141567698193242 T T T\n 0.4636822781877399 0.2161616226933063 0.8858432301806758 T T T\n 0.7838383773066937 0.6696816074873695 0.2475206554944336 T T T\n 0.4221609519929359 0.5363177218122601 0.7524793445055664 T T T\n 0.1079178314681712 0.1595984838531734 0.5112109973879200 T T T\n 0.6483874864652535 0.5967068340802584 0.4887890026120800 T T T\n 0.4032931659197416 0.8920821685318288 0.0516806523849951 T T T\n 0.8404015161468266 0.3516125135347465 0.9483193476150049 T T T\n 0.0828177463025597 0.4277610494221875 0.6856061722115854 T T T\n 0.7421548772106092 0.3972115740909814 0.3143938277884146 T T T\n 0.6027884259090186 0.9171822536974403 0.3449433031196207 T T T\n 0.5722389505778125 0.2578451227893908 0.6550566968803793 T T T\n 0.1134169406017378 0.1901390902560820 0.7872392528570273 T T T\n 0.4028998373990476 0.3261776877447176 0.2127607471429727 T T T\n 0.6738223122552895 0.8865830593982622 0.0767221496543442 T T T\n 0.8098609097439251 0.5971001626009524 0.9232778503456558 T T T\n 0.1825808419929231 0.9467320849858680 0.4514353971849943 T T T\n 0.4952966878008809 0.7311454448079289 0.5485646028150057 T T T\n 0.2688545551920711 0.8174191580070769 0.7641512429929449 T T T\n 0.0532679150141320 0.5047033121991191 0.2358487570070551 T T T\n 0.1584074173710448 0.2141152589180990 0.3421290010592699 T T T\n 0.8719862578588433 0.8162784163117891 0.6578709989407301 T T T\n 0.1837215836882109 0.8415925826289552 0.0557078415470471 T T T\n 0.7858847410819010 0.1280137421411567 0.9442921584529529 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": "1386581723604844741546599165740893766226683971621011280047615627768395296262560523467759217277826560498292609291594965460350108489647505800739366141686229", "id": "MD_1386581723604844741546599"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
|
PO_1002011494830794735163507
|
10020114948307947351635074547993134160625875851285986430588763805606078502557760311688644334151357857477030513893556257790935984282186068333784323052215948
| 2025-04-16T22:03:29
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 0.908991
|
indirect
| null | null | null | null | null | null |
CO_1260282706494636454211720
|
12602827064946364542117204679585251212948308806651769568534176121612378935054728526018648321267335969975157034996295096767250486372258700565348975041773416
|
7265988344938303196661377578361562384719439661212345367042008171124502397202021448657562908741167672756798123230351073441874187547168311967591593672612466
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[
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0
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[
0,
7.427911248598396,
0
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[
0,
0,
12.565659923432028
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[
[
2.6196567684950507,
4.654223946268009,
7.881789921913521
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0.10808473106418057,
6.487642926629585,
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1.5989599601975077
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2.584298479837772
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[
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0.9073963515666433,
8.867128441553785
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1.3932784533111686,
2.806559272732555,
3.6985314818782418
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6.4979912786476834,
7.412079021374512
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5.153580902057515
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2.784035654348486,
11.43641086377353
],
[
1.516993415587047,
0.929919969950712,
1.1292490596584985
]
] |
[
true,
true,
true
] |
Cu4Ni4S12Sb4
|
CuNiS3Sb
|
A3BCD
|
[
"Cu",
"Ni",
"S",
"Sb"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
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[
51,
51,
51,
51,
29,
29,
29,
29,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 4
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-12220__6050__Band_gap_GGA"
] | null |
data/MD/5369/MD_6787702540654400051675369.json
|
data/MD/5710/MD_1036315425157306987965710.json
| null |
{"ICSD_number": "628553", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-12220", "Space_group_rlx": 19, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 5.0231440748617402 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 7.4279112485983960 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 12.5656599234320279\n Sb Cu Ni S \n 4 4 4 12\nSelective dynamics\nDirect\n 0.5215173463976654 0.6265858315345696 0.6272483872666186 T T T\n 0.0215173463976654 0.8734141684654304 0.3727516127333814 T T T\n 0.4784826536023346 0.1265858315345696 0.8727516127333814 T T T\n 0.9784826536023346 0.3734141684654304 0.1272483872666186 T T T\n 0.5248531218197954 0.6185499310247380 0.9325330867519952 T T T\n 0.0248531218197954 0.8814500689752620 0.0674669132480048 T T T\n 0.4751468781802046 0.1185499310247380 0.5674669132480048 T T T\n 0.9751468781802046 0.3814500689752620 0.4325330867519952 T T T\n 0.9929226794137733 0.8710768640087707 0.7507923562915479 T T T\n 0.4929226794137733 0.6289231359912293 0.2492076437084521 T T T\n 0.0070773205862267 0.3710768640087636 0.7492076437084521 T T T\n 0.5070773205862267 0.1289231359912364 0.2507923562915479 T T T\n 0.7879749301772918 0.8700877340895445 0.9110186500106039 T T T\n 0.2879749301772918 0.6299122659104555 0.0889813499893961 T T T\n 0.2120250698227082 0.3700877340895445 0.5889813499893961 T T T\n 0.7120250698227082 0.1299122659104555 0.4110186500106039 T T T\n 0.2226282120228618 0.6221603653029462 0.7943364299539368 T T T\n 0.7226282120228618 0.8778396346970538 0.2056635700460632 T T T\n 0.7773717879771382 0.1221603653029462 0.7056635700460632 T T T\n 0.2773717879771382 0.3778396346970538 0.2943364299539368 T T T\n 0.1979992226026681 0.8748073396641374 0.5898678673893372 T T T\n 0.6979992226026681 0.6251926603358626 0.4101321326106628 T T T\n 0.8020007773973319 0.3748073396641374 0.9101321326106628 T T T\n 0.3020007773973319 0.1251926603358626 0.0898678673893372 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": "10363154251573069879657102321823623916452721089494663529049037395614234580087321753478222019640047455026025512453383455841534488816647826939529364230710701", "id": "MD_1036315425157306987965710"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"}
|
PO_1002061656292277891244513
|
100206165629227789124451389341073073978891097855931794315722181554639126213470524962600982170097175907012190269597937743981133630194729798731535978153547
| 2025-04-16T20:16:22
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.331384
|
direct
| null | null | null | null | null | null |
CO_1267817810079546651588452
|
1267817810079546651588452964936185214902458149096464964772667981229859044516050048209638134838547742399801055219313706260068174382134936159930075114614832
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[
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0,
0
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[
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11.734638096504476,
0
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[
0,
0,
20.829508286430006
]
] |
[
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14.302124553484928
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2.5841664736412118
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4.853599949829571,
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12.998920616856216
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[
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0.04842845867116612
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[
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9.609499655162894,
10.366325684543837
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[
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17.33419354763223
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3.4953147387977777
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0.4126508272539487,
6.919439404417225
],
[
3.4677979518867947,
11.321987269250526,
13.91006888201278
]
] |
[
true,
true,
true
] |
Ga12I4Te12
|
Ga3ITe3
|
A3B3C
|
[
"Ga",
"I",
"Te"
] |
[
0.42857142857142855,
0.14285714285714285,
0.42857142857142855
] |
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31,
31,
31,
31,
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52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
53,
53,
53,
53
] | 28
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-8386__7171__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/2431/MD_1579809577233570485792431.json
| null |
{"ICSD_number": "61678", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-8386", "Space_group_rlx": 33, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 4.1359550743356195 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 11.7346380965044759 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 20.8295082864300056\n Ga Te I \n 12 12 4\nSelective dynamics\nDirect\n 0.8377905138408579 0.6738485116206476 0.8690028706248896 T T T\n 0.3377905138408579 0.3261514883793524 0.1309971293751104 T T T\n 0.3377905138408579 0.8261514883793524 0.3690028706248896 T T T\n 0.8377905138408579 0.1738485116206476 0.6309971293751104 T T T\n 0.3383113161013682 0.8311997924589321 0.0035541485424133 T T T\n 0.8383113161013682 0.1688002075410679 0.9964458514575867 T T T\n 0.8383113161013682 0.6688002075410679 0.5035541485424133 T T T\n 0.3383113161013682 0.3311997924589321 0.4964458514575867 T T T\n 0.3383867735000621 0.9466106373768497 0.9047207923559668 T T T\n 0.8383867735000621 0.0533893626231503 0.0952792076440332 T T T\n 0.8383867735000621 0.5533893626231503 0.4047207923559668 T T T\n 0.3383867735000621 0.4466106373768497 0.5952792076440332 T T T\n 0.3379689966832231 0.7827910852227618 0.8133719549778107 T T T\n 0.8379689966832231 0.2172089147772382 0.1866280450221893 T T T\n 0.8379689966832231 0.7172089147772382 0.3133719549778107 T T T\n 0.3379689966832231 0.2827910852227618 0.6866280450221893 T T T\n 0.8383356376121114 0.0863869077244601 0.8759372310615348 T T T\n 0.3383356376121114 0.9136130922755399 0.1240627689384652 T T T\n 0.3383356376121114 0.4136130922755399 0.3759372310615348 T T T\n 0.8383356376121114 0.5863869077244601 0.6240627689384652 T T T\n 0.8384752100670667 0.6810996149915027 0.9976750071098621 T T T\n 0.3384752100670667 0.3189003850084973 0.0023249928901450 T T T\n 0.3384752100670667 0.8189003850084973 0.4976750071098550 T T T\n 0.8384752100670667 0.1810996149915027 0.5023249928901379 T T T\n 0.8384515521953162 0.4648348058235499 0.8321940829935528 T T T\n 0.3384515521953162 0.5351651941764501 0.1678059170064472 T T T\n 0.3384515521953162 0.0351651941764501 0.3321940829935528 T T T\n 0.8384515521953162 0.9648348058235499 0.6678059170064472 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": "1579809577233570485792431589626830293330265448203635855428010766890389863239928895458541686837059101891157162284200133533876795748853920803234358929672318", "id": "MD_1579809577233570485792431"}
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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_1002213064604188419511523
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| 2025-04-16T16:55:24
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 0.594004
|
direct
| null | null | null | null | null | null |
CO_9039919041602768812710308
|
9039919041602768812710308421321627821923677057808629410145447915463452146740430356939994720266442356617769824242483296301615559325697093456542547172711648
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[
true,
true,
true
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Cs8Mn4O16
|
Cs2MnO4
|
A4B2C
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[
"Cs",
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"O"
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[
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[
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data/MD/5750/MD_3594208559504778576845750.json
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data/MD/1104/MD_9449159621543188022811104.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_1002207708834042350195118
|
10022077088340423501951183788926651887046912138636172313266119815736937286592587474025503384753514426429363687451356605145075924621212044249966883128451315
| 2025-04-16T17:08:48
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.774573
|
indirect
| null | null | null | null | null | null |
CO_9492008345420134211994046
|
9492008345420134211994046624791309362785275331525856772684535120214388559735621238189914725658038051119577839482674860129294416075886328862153429942468350
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true
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C8N8Ni2Tl4
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C4N4NiTl2
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A4B4C2D
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[
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[
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0.09090909090909091,
0.18181818181818182
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[
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data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/6744/MD_6070604778051788229576744.json
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PO_1002226880291098574011836
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| 2025-04-16T18:49:01
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.189384
|
indirect
| null | null | null | null | null | null |
CO_6242504583068416166469515
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true
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Br4K2Pd
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Br4K2Pd
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A4B2C
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[
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[
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35,
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| 3
| 0
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[
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[
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data/MD/2426/MD_4081459603630227375742426.json
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data/MD/0746/MD_8299185756401227808630746.json
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{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
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PO_1002294185870581202373898
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| 2025-04-16T15:44:28
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 3.570525
|
indirect
| null | null | null | null | null | null |
CO_4583793812988040157757004
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true
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N10P6
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N5P3
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A5B3
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[
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[
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7,
7,
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7
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data/MD/9649/MD_3350581822568755326329649.json
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data/MD/3633/MD_1209028743713567289983633.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_1002117157067290171325275
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| 2025-04-16T21:52:07
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 5.135305
|
direct
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CO_8684456409533278745568668
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O3S
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A3B
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PO_1002181931181571729598012
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DS_1nbddfnjxbjc_0
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VASP
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DFT-PBE
| null | null | null | null | 3.931986
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indirect
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CO_7149154313640870629985106
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H4O20P4Zn8
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HO5PZn2
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A5B2CD
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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_1002366302255415244977781
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10023663022554152449777810775149625660153359093767411454544103645314985850828588543889646543417832040094597160818929728235031098762153227069861302054580954
| 2025-04-17T18:26:41
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DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 0.178192
|
indirect
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CO_1906812630557079294091809
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[
true,
true,
true
] |
Co3InS2Sn
|
Co3InS2Sn
|
A3B2CD
|
[
"Co",
"In",
"S",
"Sn"
] |
[
0.42857142857142855,
0.14285714285714285,
0.2857142857142857,
0.14285714285714285
] |
[
49,
50,
27,
27,
27,
16,
16
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-12036__5227__Band_gap_GGA"
] | null |
data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/8282/MD_8073410339175187454118282.json
| null |
{"ICSD_number": "425136", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-12036", "Space_group_rlx": 166, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 2.6437903846451314 1.5263930902555203 4.5409013025966338\n -2.6437903846451314 1.5263930902555203 4.5409013025966338\n 0.0000000000000000 -3.0527861805110406 4.5409013025966338\n In Sn Co S \n 1 1 3 2\nSelective dynamics\nDirect\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 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 0.7787663431706093 0.7787663431706093 0.7787663431706093 T T T\n 0.2212336568293907 0.2212336568293907 0.2212336568293907 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", "hash": "8073410339175187454118282027982388255418442648986107676077100949763162320087282470743480376538232832884690457486922705043874893512016023306362549700011216", "id": "MD_8073410339175187454118282"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
|
PO_1002306892705877080857763
|
10023068927058770808577638001308095255979073119252046193526053566389592564060223932216212150786914289646594162406415758487793263870179554870928051332700754
| 2025-04-16T22:03:29
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.413958
|
indirect
| null | null | null | null | null | null |
CO_1725446839909580588514554
|
1725446839909580588514554799425648818907584053359078873677667144465449429946997921769543457434388520499191561798261470302404734368872736960253900695250424
|
973893494207618218376430114338895295701046209566316390785581169125357666174778731079934057081382478799889520958101084826373259882291810958293983229666280
|
[
[
4.047382113204523,
0,
0
],
[
0,
4.047382113204523,
0
],
[
0,
0,
5.150061740096353
]
] |
[
[
2.0236910566022615,
0,
3.966003703429091
],
[
0,
2.0236910566022615,
1.184058036667262
],
[
2.0236910566022615,
2.0236910566022615,
0
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
O2Pb2
|
OPb
|
AB
|
[
"O",
"Pb"
] |
[
0.5,
0.5
] |
[
82,
82,
8,
8
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-19726__9562__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/5554/MD_7167409574661862631875554.json
| null |
{"ICSD_number": "15466", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-19726", "Space_group_rlx": 129, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 4.0473821132045229 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 4.0473821132045229 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 5.1500617400963531\n Pb O \n 2 2\nSelective dynamics\nDirect\n 0.5000000000000000 -0.0000000000000000 0.7700885743856909 T T T\n -0.0000000000000000 0.5000000000000000 0.2299114256143091 T T T\n 0.5000000000000000 0.5000000000000000 0.0000000000000000 T T T\n -0.0000000000000000 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", "hash": "7167409574661862631875554419721977459808644084948155553372242245405160126529490394538595303892728851690094544009717270705155716772254161053217228420042618", "id": "MD_7167409574661862631875554"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1002341868852737794153680
|
10023418688527377941536808560757642456475321467135001698047653940347734331365217197514422688515612702310248575433684473232490193346324775361585025628377568
| 2025-04-16T21:12:41
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 5.262213
|
indirect
| null | null | null | null | null | null |
CO_1202636156328193580281479
|
12026361563281935802814790007666200452457147850194831017136226933792028516174568548038077557629841952568323276114811391811257834684702155752988169655967715
|
1141216541765973123620703563830440098268989544131954915892631073877523717924523357100982596260827804974801902467603891018627217723930300389994399900378987
|
[
[
6.3779048832718646,
0,
0
],
[
0,
4.914946043236422,
0.0230234148973876
],
[
0,
2.4610047962754793,
7.560229796129205
]
] |
[
[
4.783428662453899,
5.395231120541852,
2.0267591226014896
],
[
1.5944762208179661,
1.9807197189700494,
5.556494088425103
],
[
1.5944762208179661,
2.874997055748713,
1.784191161256906
],
[
4.783428662453899,
4.5009537837631886,
5.799062049769686
],
[
1.5944762208179661,
3.94023844131624,
2.964690953919149
],
[
4.783428662453899,
3.4357123981956614,
4.618562257107443
],
[
1.5944762208179661,
1.5090844576282345,
2.4399918679551753
],
[
4.783428662453899,
5.866866381883667,
5.143261343071417
],
[
0.31417399352532094,
3.156563730563898,
0.9411142572859343
],
[
3.503126435161253,
4.219387108948003,
6.642138953740658
],
[
6.063730889746544,
4.219387108948003,
6.642138953740658
],
[
2.8747784481106113,
3.156563730563898,
0.9411142572859343
],
[
1.5944762208179661,
4.92299967493769,
2.6826474073658364
],
[
4.783428662453899,
2.452951164574212,
4.900605803660755
],
[
0,
2.457473021618211,
0.0115117074486938
],
[
3.1889524416359323,
2.457473021618211,
0.0115117074486938
]
] |
[
true,
true,
true
] |
H4Cs2O8P2
|
CsH2O4P
|
A4B2CD
|
[
"Cs",
"H",
"O",
"P"
] |
[
0.125,
0.25,
0.5,
0.125
] |
[
55,
55,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-16350__5519__Band_gap_GGA"
] | null |
data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/1280/MD_2131139598306892342931280.json
| null |
{"ICSD_number": "200895", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-16350", "Space_group_rlx": 11, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 6.3779048832718646 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 4.9149460432364220 0.0230234148973876\n 0.0000000000000000 2.4610047962754793 7.5602297961292049\n Cs P O H \n 2 2 8 4\nSelective dynamics\nDirect\n 0.7500000000000000 0.9649572386791405 0.2651430665194141 T T T\n 0.2500000000000000 0.0350427613208595 0.7348569334805859 T T T\n 0.2500000000000000 0.4674946762463037 0.2345732716049653 T T T\n 0.7500000000000000 0.5325053237536963 0.7654267283950347 T T T\n 0.2500000000000000 0.6062561670921056 0.3902967166634070 T T T\n 0.7500000000000000 0.3937438329078944 0.6097032833365930 T T T\n 0.2500000000000000 0.1456598601982861 0.3222968542315314 T T T\n 0.7500000000000000 0.8543401398017139 0.6777031457684686 T T T\n 0.0492597489732631 0.5807927777108475 0.1227135218390174 T T T\n 0.5492597489732631 0.4192072222891525 0.8772864781609826 T T T\n 0.9507402510267369 0.4192072222891525 0.8772864781609826 T T T\n 0.4507402510267369 0.5807927777108475 0.1227135218390174 T T T\n 0.2500000000000000 0.8252235907243701 0.3523236745551372 T T T\n 0.7500000000000000 0.1747764092756299 0.6476763254448628 T T T\n 0.0000000000000000 0.5000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.5000000000000000 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", "hash": "2131139598306892342931280552740624059481301344914833208186715210671551968979190616978101708455366869141880128594111381002837163270000168512778533044204829", "id": "MD_2131139598306892342931280"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
|
PO_1002499396283794882133311
|
10024993962837948821333113738006308051286382889968829774448095014070904638751003439902703726126105337739938508572007902544054942395470404415127195059418480
| 2025-04-16T15:44:31
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 0.566589
|
direct
| null | null | null | null | null | null |
CO_1284637058383563587627476
|
12846370583835635876274769694934901727747148892458655423293981574305195915570231981138223911663315681929857611717849985521567914851847377558515985640004349
|
1746919500968895133945046911706216398103925556507299856516691212133392882423935870400468498231992027542856288194788990842104522434060003267499126628379352
|
[
[
5.857202883462008,
0,
0
],
[
0,
5.857202883462008,
0
],
[
0,
0,
5.857202883462008
]
] |
[
[
0,
0,
0
],
[
2.928601441731004,
2.928601441731004,
2.928601441731004
],
[
2.928601441731004,
2.928601441731004,
0
],
[
2.928601441731004,
0,
2.928601441731004
],
[
0,
2.928601441731004,
2.928601441731004
]
] |
[
true,
true,
true
] |
Br3CsSn
|
Br3CsSn
|
A3BC
|
[
"Br",
"Cs",
"Sn"
] |
[
0.6,
0.2,
0.2
] |
[
55,
50,
35,
35,
35
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-17409__3192__Band_gap_GGA"
] | null |
data/MD/5369/MD_6787702540654400051675369.json
|
data/MD/4280/MD_1180435449734021205714280.json
| null |
{"ICSD_number": "4071", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-17409", "Space_group_rlx": 221, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 5.8572028834620076 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 5.8572028834620076 0.0000000000000000\n 0.0000000000000000 -0.0000000000000000 5.8572028834620076\n Cs Sn Br\n 1 1 3\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.5000000000000000 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 \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 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": "11804354497340212057142805777303607635478568007844423122516333137210429106086779845956829736228302179542073445725646665006994584007007685994584774340021537", "id": "MD_1180435449734021205714280"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"}
|
PO_1002460655850704104529588
|
10024606558507041045295885687005730300179889403283908348005520601184728465819730460197026532971703189536788139598366073071362516719024191627493731868400163
| 2025-04-16T18:54:02
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 3.646943
|
indirect
| null | null | null | null | null | null |
CO_8133078680783254517463472
|
8133078680783254517463472160571396343663196936434921507068077650648800406689630117838850823406137860503003509077428568240360869882726380657493380609271780
|
5749526666611781771663181329781082385874318530731857488141705889272270856309550420351042009830797126882856463185703311612709790860100267523469832597380215
|
[
[
3.9095788175636037,
-2.9427775496618196,
0
],
[
3.9095788175636037,
2.9427775496618196,
0
],
[
0,
0,
19.89176225009884
]
] |
[
[
3.9095788175636037,
-1.1144739417831404,
1.9049597052595668
],
[
3.9095788175636037,
-1.8283036078786792,
11.850840830308986
],
[
3.9095788175636037,
1.8283036078786794,
8.040921419789854
],
[
3.9095788175636037,
1.1144739417831402,
17.98680254483927
],
[
3.9095788175636037,
-2.3391976302717445,
3.702348783608568
],
[
3.9095788175636037,
-0.6035799193900749,
13.648229908657987
],
[
3.9095788175636037,
0.6035799193900752,
6.243532341440853
],
[
3.9095788175636037,
2.3391976302717445,
16.189413466490272
],
[
3.909578817563604,
0.20212594303541453,
2.219051924929782
],
[
3.9095788175636037,
2.740651606626405,
12.1649330499792
],
[
3.9095788175636033,
-2.740651606626405,
7.726829200119638
],
[
3.9095788175636037,
-0.2021259430354146,
17.672710325169056
],
[
5.004886252540424,
-1.3739361884350099,
1.1594581609343342
],
[
2.8142713825867838,
-1.5688413612268097,
11.105339285983755
],
[
2.8142713825867838,
1.5688413612268097,
8.786422964115085
],
[
2.8142713825867833,
-1.3739361884350099,
1.1594581609343342
],
[
2.8142713825867838,
1.3739361884350099,
18.732304089164504
],
[
5.004886252540424,
1.5688413612268097,
8.786422964115085
],
[
5.004886252540424,
-1.5688413612268097,
11.105339285983755
],
[
5.004886252540424,
1.3739361884350099,
18.732304089164504
]
] |
[
true,
true,
true
] |
C4F12I4
|
CF3I
|
A3BC
|
[
"C",
"F",
"I"
] |
[
0.2,
0.6,
0.2
] |
[
6,
6,
6,
6,
53,
53,
53,
53,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-20460__3418__Band_gap_GGA"
] | null |
data/MD/5369/MD_6787702540654400051675369.json
|
data/MD/5224/MD_6667392237282367487805224.json
| null |
{"ICSD_number": "73268", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-20460", "Space_group_rlx": 64, "Structure_rlx": "cif to poscar 'C', 'I', 'F'] \n 1.00000000000000 \n 3.9095788175636037 -2.9427775496618196 0.0000000000000000\n 3.9095788175636037 2.9427775496618196 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 19.8917622500988394\n C I F \n 4 4 12\nSelective dynamics\nDirect\n 0.6893574901560626 0.3106425098439374 0.0957662614960171 T T T\n 0.8106425098439374 0.1893574901560626 0.5957662614960171 T T T\n 0.1893574901560626 0.8106425098439374 0.4042337385039829 T T T\n 0.3106425098439374 0.6893574901560626 0.9042337385039829 T T T\n 0.8974472400301821 0.1025527599698179 0.1861247252535492 T T T\n 0.6025527599698179 0.3974472400301821 0.6861247252535492 T T T\n 0.3974472400301821 0.6025527599698179 0.3138752747464508 T T T\n 0.1025527599698179 0.8974472400301821 0.8138752747464508 T T T\n 0.4656572847209191 0.5343427152790809 0.1115563265350588 T T T\n 0.0343427152790809 0.9656572847209191 0.6115563265350588 T T T\n 0.9656572847209191 0.0343427152790809 0.3884436734649412 T T T\n 0.5343427152790809 0.4656572847209191 0.8884436734649412 T T T\n 0.8735220525988723 0.4066379048001707 0.0582883580829332 T T T\n 0.6264779474011277 0.0933620951998293 0.5582883580829332 T T T\n 0.0933620951998293 0.6264779474011277 0.4417116419170668 T T T\n 0.5933620951998293 0.1264779474011277 0.0582883580829332 T T T\n 0.1264779474011277 0.5933620951998293 0.9417116419170668 T T T\n 0.3735220525988723 0.9066379048001707 0.4417116419170668 T T T\n 0.9066379048001707 0.3735220525988723 0.5582883580829332 T T T\n 0.4066379048001707 0.8735220525988723 0.9417116419170668 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": "6667392237282367487805224906263108854329626237305163568607727834781150904309025395677775949239934617356823497464514892674775847443150034012013062000808217", "id": "MD_6667392237282367487805224"}
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{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"}
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PO_1002405928215593343412740
|
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| 2025-04-16T16:08:56
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 0.334599
|
direct
| null | null | null | null | null | null |
CO_7625193410670500913047525
|
7625193410670500913047525343918263672844397455585202741490074285772567011322830260189113566105536665855418192679558389605803852954234851481617851070303427
|
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[
[
2.361700744088097,
0,
8.620681396375558
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[
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2.0452928380200204,
8.620681396375558
],
[
-1.1808503720440484,
-2.0452928380200204,
8.620681396375558
]
] |
[
[
-1.0820940453257548e-19,
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0.03406836725255946
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[
1.1832624821624111e-17,
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2.8445675005842967
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[
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21.36619310731561
],
[
-4.054049586902532e-17,
-1.0738918987630395e-16,
15.997029024012514
]
] |
[
true,
true,
true
] |
In2Se2
|
InSe
|
AB
|
[
"In",
"Se"
] |
[
0.5,
0.5
] |
[
49,
49,
34,
34
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-1542__8112__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/3635/MD_5259124599649823781693635.json
| null |
{"ICSD_number": "23002", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-1542", "Space_group_rlx": 160, "Structure_rlx": "cif to poscar 'In', 'Se'] \n 1.00000000000000 \n 2.3617007440880968 0.0000000000000000 8.6206813963755575\n -1.1808503720440484 2.0452928380200204 8.6206813963755575\n -1.1808503720440484 -2.0452928380200204 8.6206813963755575\n In Se\n 2 2\nSelective dynamics\nDirect\n 0.0013173114624436 0.0013173114624436 0.0013173114624436 T T T\n 0.1099900487286405 0.1099900487286405 0.1099900487286405 T T T\n 0.8261602582946139 0.8261602582946139 0.8261602582946139 T T T\n 0.6185523815143057 0.6185523815143057 0.6185523815143057 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", "hash": "525912459964982378169363578631846708020118916481603630839730671367424658859584048397310517744790766717017588672702729413787250372012520973427914070002133", "id": "MD_5259124599649823781693635"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1002583714000384010085079
|
10025837140003840100850790918983125452639532068703454926007768648214312997178686003073415777165207590628933086008152349565381359317824567838213843078130574
| 2025-04-16T21:30:02
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.877931
|
indirect
| null | null | null | null | null | null |
CO_4359700011465427868081944
|
4359700011465427868081944234761428018015055396855736769117420797864558272583154953184452009440591789244686288290153223181276047408380194463245766431508041
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[
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0,
0
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[
0,
5.28975387116942,
0
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[
0,
0,
10.975287102757868
]
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[
[
0,
2.64487693558471,
5.487643551378934
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0,
0,
0
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[
0,
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[
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0.013965929804542183,
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10.823126077426807
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1.4233628942527998,
5.3354825260478735
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3.866390976916621,
5.639804576709995
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10.823126077426807
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5.639804576709995
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[
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1.4233628942527998,
5.3354825260478735
]
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[
true,
true,
true
] |
H16Mg4Na4Ru2
|
H8Mg2Na2Ru
|
A8B2C2D
|
[
"H",
"Mg",
"Na",
"Ru"
] |
[
0.6153846153846154,
0.15384615384615385,
0.15384615384615385,
0.07692307692307693
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[
44,
44,
11,
11,
11,
11,
12,
12,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26
| 4
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-13976__6385__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/8367/MD_6368973579798150326758367.json
| null |
{"ICSD_number": "429025", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-13976", "Space_group_rlx": 55, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 4.6061159399130522 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 5.2897538711694203 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 10.9752871027578678\n Ru Na Mg D \n 2 4 4 16\nSelective dynamics\nDirect\n 0.0000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.0000000000000000 0.4973598148147005 0.1405542004666387 T T T\n 0.0000000000000000 0.5026401851852995 0.8594457995333613 T T T\n 0.0000000000000000 0.9973598148147005 0.3594457995333613 T T T\n 0.0000000000000000 0.0026401851852995 0.6405542004666387 T T T\n 0.5000000000000000 0.5422858539362494 0.3676888985110978 T T T\n 0.5000000000000000 0.4577141460637506 0.6323111014889022 T T T\n 0.5000000000000000 0.0422858539362494 0.1323111014889022 T T T\n 0.5000000000000000 0.9577141460637506 0.8676888985110978 T T T\n 0.0000000000000000 0.5380931451126330 0.3455445191531297 T T T\n 0.0000000000000000 0.4619068548873670 0.6544554808468703 T T T\n 0.0000000000000000 0.0380931451126330 0.1544554808468703 T T T\n 0.0000000000000000 0.9619068548873670 0.8455445191531297 T T T\n 0.5000000000000000 0.8666548399462570 0.2841805566694546 T T T\n 0.5000000000000000 0.1333451600537430 0.7158194433305454 T T T\n 0.5000000000000000 0.3666548399462570 0.2158194433305454 T T T\n 0.5000000000000000 0.6333451600537430 0.7841805566694546 T T T\n 0.2541562113339353 0.7690792291888116 0.0138639676489944 T T T\n 0.2541562113339353 0.2309207708111884 0.9861360323510056 T T T\n 0.7458437886660647 0.2690792291888116 0.4861360323510056 T T T\n 0.7458437886660647 0.7309207708111884 0.5138639676489944 T T T\n 0.7458437886660647 0.2309207708111884 0.9861360323510056 T T T\n 0.7458437886660647 0.7690792291888116 0.0138639676489944 T T T\n 0.2541562113339353 0.7309207708111884 0.5138639676489944 T T T\n 0.2541562113339353 0.2690792291888116 0.4861360323510056 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", "hash": "636897357979815032675836755082392719141147016687023791857531658268649000902355493403732355335560708782077442748571911475357148536945319549015072996707518", "id": "MD_6368973579798150326758367"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1002538075827293887830393
|
10025380758272938878303937439085498368523453678688192826212643579706252952282764914175976993867681813999319490726949167555803922912589459448112992134126166
| 2025-04-16T21:13:01
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 0.031614
|
indirect
| null | null | null | null | null | null |
CO_4139262907599000382256828
|
4139262907599000382256828749247914354475614693162583303231980726320810538261075122371281133158938741517170727429575004994762805685878250399627587780107749
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2480727981525105020969260471709194625469241332122404223257962352502517297986809674210238699115302480832471564051326048366003689957027392483637213880824194
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[
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0.3285298716557295,
0.7514719494098953
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[
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7.5978974255640175,
0.5290385312018504
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[
1.4719594654960237,
0.0006383676318495,
11.061295379221171
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[
true,
true,
true
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H14Cu2O18S2Zn3
|
Cu2H14O18S2Zn3
|
A18B14C3D2E2
|
[
"Cu",
"H",
"O",
"S",
"Zn"
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[
0.05128205128205128,
0.358974358974359,
0.46153846153846156,
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1,
1,
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| 5
| 0
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[
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data/MD/5369/MD_6787702540654400051675369.json
|
data/MD/1005/MD_7301843841680026272331005.json
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{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_HSE"}, "spin-orbit-coupling": "False", "hash": "6787702540654400051675369601938678716285168443061932624525454031713709016057203575633816418017954400681979531132059986911120234829414128865671219167093733", "id": "MD_6787702540654400051675369"}
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PO_1002660960185363980875657
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| 2025-04-16T15:43:17
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.888149
|
indirect
| null | null | null | null | null | null |
CO_6632791276065523037745531
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[
true,
true,
true
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Ba4N16Si10
|
Ba2N8Si5
|
A8B5C2
|
[
"Ba",
"N",
"Si"
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[
0.13333333333333333,
0.5333333333333333,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 30
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-18329__2357__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/6951/MD_7081831572320213652746951.json
| null |
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|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1002674610406446235614040
|
10026746104064462356140400025316947160319416601353342412755556043120024154885572731912889109642656300545395195259950042520755960561655491227346990776009482
| 2025-04-16T17:14:02
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 3.016444
|
indirect
| null | null | null | null | null | null |
CO_4867302076215340891884692
|
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11.004705515227025
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0
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[
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2.8443750782162964,
0
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] |
[
true,
true,
true
] |
Al4Se8Sr2
|
Al2Se4Sr
|
A4B2C
|
[
"Al",
"Se",
"Sr"
] |
[
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
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[
34,
34,
34,
34,
34,
34,
34,
34,
38,
38,
13,
13,
13,
13
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-14870__808__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/6069/MD_1147525587956181248646069.json
| null |
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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_1002718732855511576096710
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10027187328555115760967102046511474764654893030323855197374257524675009453947070737778629366604496529658873949256985726554423313791932815046954061040111431
| 2025-04-16T15:44:32
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.816172
|
indirect
| null | null | null | null | null | null |
CO_2743891473487368543070008
|
2743891473487368543070008819771957722141342792630947710067052016088473206379540052564475845099380772132514753951324279115048657820367839807556330501819009
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4.8031405011795645,
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0,
3.8423815224120332,
7.162330244766529
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[
true,
true,
true
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H12Co2N2O10P2
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CoH6NO5P
|
A6B5CDE
|
[
"Co",
"H",
"N",
"O",
"P"
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[
0.07142857142857142,
0.42857142857142855,
0.07142857142857142,
0.35714285714285715,
0.07142857142857142
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7,
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1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 5
| 0
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[
0,
0,
0
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[
"snumat__snumatid_SM-13195__5106__Band_gap_GGA"
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data/MD/5750/MD_3594208559504778576845750.json
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data/MD/0657/MD_5383620139835249079560657.json
| null |
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{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1002765042330573504164083
|
1002765042330573504164083957611284300280200441080234841441040806173338805639638689660033125697192141754101841207334202179561863913833314007528526744538378
| 2025-04-16T18:08:56
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.055544
|
indirect
| null | null | null | null | null | null |
CO_4231015338140919353452542
|
4231015338140919353452542381023964012069286726929542732219673426808093678061623693141624589705242999628320694636680979281027855903930948455097022554137686
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[
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4.031450905752491,
0
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[
0,
0,
4.031450905752491
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[
[
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2.0157254528762456
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[
0,
0,
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0,
0
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[
0,
0,
2.0157254528762456
],
[
0,
2.0157254528762456,
0
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] |
[
true,
true,
true
] |
KO3Ta
|
KO3Ta
|
A3BC
|
[
"K",
"O",
"Ta"
] |
[
0.2,
0.6,
0.2
] |
[
19,
73,
8,
8,
8
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-2768__8282__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/2827/MD_7522190555606178952512827.json
| null |
{"ICSD_number": "56440", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-2768", "Space_group_rlx": 221, "Structure_rlx": "cif to poscar ['K', 'Ta', 'O'] \n 1.00000000000000 \n 4.0314509057524912 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 4.0314509057524912 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 4.0314509057524912\n K Ta O \n 1 1 3\nSelective dynamics\nDirect\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.5000000000000000 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": "7522190555606178952512827910834867782393223205408788899789215049625663211867428778413793248046799771535762282638664755140130110814009617070390366931079481", "id": "MD_7522190555606178952512827"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1002911782448058852156527
|
10029117824480588521565279824564133661423284811494792144297636021123881231182536987965364165310281787517684405061990702638114160739187096731618348301469912
| 2025-04-16T21:27:46
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.666044
|
indirect
| null | null | null | null | null | null |
CO_1167971601109741843621255
|
11679716011097418436212551475218797276657816941627673444089767163843760538779948530205458657648795169741003978191995508364315737513131284607101597098561061
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[
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0
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[
3.033066186510578,
5.233563595635184,
0
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[
0,
0,
10.536230079529956
]
] |
[
[
3.033066186510578,
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7.902172559647466
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[
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2.634057519882489
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0.8748599169793851,
5.268115039764978
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[
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[
1.516533093255289,
2.616781797817592,
3.5106591263515674
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] |
[
true,
true,
true
] |
Ga4S8Sr2
|
Ga2S4Sr
|
A4B2C
|
[
"Ga",
"S",
"Sr"
] |
[
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] |
[
38,
38,
31,
31,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-8374__7157__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/6494/MD_6850389470968939165676494.json
| null |
{"ICSD_number": "635274", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-8374", "Space_group_rlx": 66, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 3.0330661865105779 -5.2335635956351840 0.0000000000000000\n 3.0330661865105779 5.2335635956351840 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 10.5362300795299557\n Sr Ga S \n 2 4 8\nSelective dynamics\nDirect\n 0.5000000000000000 0.5000000000000000 0.7500000000000000 T T T\n 0.5000000000000000 0.5000000000000000 0.2500000000000000 T T T\n 0.7651589724362108 0.2376183656910167 0.5000000000000000 T T T\n 0.2348410275637892 0.7623816343089832 0.5000000000000000 T T T\n 0.7623816343089832 0.2348410275637892 -0.0000000000000000 T T T\n 0.2376183656910167 0.7651589724362108 -0.0000000000000000 T T T\n 0.3533190626889273 0.1861557329628831 0.5000000000000000 T T T\n 0.6466809373110728 0.8138442670371169 0.5000000000000000 T T T\n 0.8138442670371169 0.6466809373110728 -0.0000000000000000 T T T\n 0.1861557329628831 0.3533190626889273 -0.0000000000000000 T T T\n 0.5000000000000000 -0.0000000000000000 0.8331987912044709 T T T\n 0.0000000000000000 0.5000000000000000 0.6668012087955291 T T T\n 0.5000000000000000 -0.0000000000000000 0.1668012087955291 T T T\n 0.0000000000000000 0.5000000000000000 0.3331987912044709 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": "685038947096893916567649495574059711792961670863309803484495309024072721381704617028491242227950453268684652831521977741323584076576536058076646968422201", "id": "MD_6850389470968939165676494"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1002950731308113148567038
|
10029507313081131485670383077898063347796397317740786886686320226708123981336631439132986435215580296868014981255760098832732176233997765858728971996671784
| 2025-04-17T18:06:06
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.91933
|
indirect
| null | null | null | null | null | null |
CO_5638438204746530891176080
|
5638438204746530891176080790309107590306763975977763526367803739908187806204459561823716076526248461544675044559694305929388409550286067549731520146949702
|
5641081120787226144130273798000669744094880623615733254358235804288225274942396521807618091155635117887450626551729549700417058375559217430598655823979224
|
[
[
4.118884570398029,
0,
0
],
[
0,
8.571062811566986,
0
],
[
0,
0,
9.727187013494966
]
] |
[
[
1.0297211425995072,
5.358321431777767,
6.186632687036891
],
[
1.0297211425995072,
1.072790025994275,
8.404147833205558
],
[
3.0891634277985216,
3.2127413797892173,
3.540554326458074
],
[
3.0891634277985216,
7.498272785572711,
1.3230391802894084
],
[
1.0297211425995072,
2.8877533837954448,
5.35281197990237
],
[
1.0297211425995072,
7.173284789578937,
9.237968540340079
],
[
3.0891634277985216,
5.683309427771541,
4.374375033592596
],
[
3.0891634277985216,
1.3977780219880482,
0.4892184731548865
],
[
1.0297211425995072,
0.07552505157380097,
3.216200299726117
],
[
1.0297211425995072,
4.3610564573572335,
1.6473932070213664
],
[
3.0891634277985216,
8.495537759993246,
6.51098671376878
],
[
3.0891634277985216,
4.210006354209753,
8.079793806473669
]
] |
[
true,
true,
true
] |
Bi4Br4S4
|
BiBrS
|
ABC
|
[
"Bi",
"Br",
"S"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
83,
83,
83,
83,
16,
16,
16,
16,
35,
35,
35,
35
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-18156__2601__Band_gap_GGA"
] | null |
data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/2423/MD_8323536909850966226712423.json
| null |
{"ICSD_number": "25574", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-18156", "Space_group_rlx": 62, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 4.1188845703980288 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 8.5710628115669856 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 9.7271870134949658\n Bi S Br\n 4 4 4\nSelective dynamics\nDirect\n 0.2500000000000000 0.6251641773697543 0.6360145721937798 T T T\n 0.2500000000000000 0.1251641773697543 0.8639854278062202 T T T\n 0.7500000000000000 0.3748358226302457 0.3639854278062202 T T T\n 0.7500000000000000 0.8748358226302457 0.1360145721937798 T T T\n 0.2500000000000000 0.3369189384423024 0.5502939310692980 T T T\n 0.2500000000000000 0.8369189384423024 0.9497060689307020 T T T\n 0.7500000000000000 0.6630810615576976 0.4497060689307020 T T T\n 0.7500000000000000 0.1630810615576976 0.0502939310692980 T T T\n 0.2500000000000000 0.0088116320267630 0.3306403274928442 T T T\n 0.2500000000000000 0.5088116320267559 0.1693596725071558 T T T\n 0.7500000000000000 0.9911883679732441 0.6693596725071487 T T T\n 0.7500000000000000 0.4911883679732441 0.8306403274928513 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": "8323536909850966226712423188094368458391144197827148024940952349321586310236140341579704415560483449016742650220214306904285859824527809414796264221568648", "id": "MD_8323536909850966226712423"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
|
PO_1002987907183868923123033
|
10029879071838689231230335691973548596964035396822823953519804086835847111187554250802657889571004729623096171273335746596280840040693541252220841915902971
| 2025-04-16T16:50:03
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 2.36641
|
direct
| null | null | null | null | null | null |
CO_1249922444483603907308917
|
12499224444836039073089176730208132809775593050795378771015551670786365755720748330260408208284303580913444935221457747389531234461656871274818144331353281
|
9140550589752741762204043763097446430814756804134202576283829857316226424073240482631006784023227111450290976751804370662772815464661524891434949402682550
|
[
[
3.9905580279833677,
-2.303816042989687,
0
],
[
0,
4.607632085979374,
0
],
[
0,
0,
7.495837006640798
]
] |
[
[
1.3301034397938367,
2.304046424593961,
7.492754666095716
],
[
2.660454588189531,
0.00023038160430639753,
3.7448361627753166
],
[
1.3301058702773634,
2.3040464245939605,
2.8140212180353816
],
[
2.6604521577060045,
0.0002303816043064312,
6.56193972135578
]
] |
[
true,
true,
true
] |
Mg2Te2
|
MgTe
|
AB
|
[
"Mg",
"Te"
] |
[
0.5,
0.5
] |
[
12,
12,
52,
52
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-4283__8869__Band_gap_GGA"
] | null |
data/MD/5750/MD_3594208559504778576845750.json
|
data/MD/2732/MD_9136919358835145082662732.json
| null |
{"ICSD_number": "52363", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-4283", "Space_group_rlx": 36, "Structure_rlx": "cif to poscar 'Mg', 'Te'] \n 1.00000000000000 \n 3.9905580279833677 -2.3038160429896868 0.0000000000000000\n 0.0000000000000000 4.6076320859793736 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 7.4958370066407980\n Mg Te\n 2 2\nSelective dynamics\nDirect\n 0.3333126421083534 0.6667063210541713 0.9995887930137286 T T T\n 0.6666873578916466 0.3333936789458249 0.4995887930137286 T T T\n 0.3333132511669135 0.6667066255834513 0.3754112069862714 T T T\n 0.6666867488330865 0.3333933744165449 0.8754112069862714 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", "hash": "913691935883514508266273284303603017823809824326510359542695971136189931765006605981902469952815903937259408221395946582919423156165399774114445052219273", "id": "MD_9136919358835145082662732"}
|
{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
|
PO_1002961358994331370613903
|
10029613589943313706139030897787261173572838754086089085317034470869049191996051166838386860857050203901613907065797393029026372692539145608748125533279818
| 2025-04-16T17:14:08
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-PBE
| null | null | null | null | 1.329326
|
indirect
| null | null | null | null | null | null |
CO_1251109818018235796529031
|
12511098180182357965290313209107635106135367503320719376477925523333127183195365068671925147283700285975858454106508320852841155386121967913952964498331844
|
4451605074213820578181059523014081573824713982363325797612582034348054049452238208317404239692968938278628325227285738626283256983695254869823516302225281
|
[
[
6.365881703934815,
-0.0763950442228737,
-0.0941687718323973
],
[
-1.6268922136389197,
6.337091545075832,
-0.0584184304504168
],
[
-1.900319731035194,
-1.5535999428989813,
11.624657145539198
]
] |
[
[
0.8961226549364085,
1.5811500835470012,
11.187929328186405
],
[
-0.7956338846493188,
3.899651142970284,
8.975378877847218
],
[
4.599981328647352,
6.239961825846937,
-0.042943790315825535
],
[
1.4847276984577487,
2.4554685220303862,
5.748241632590395
],
[
-0.0732546172649764,
3.998942512719314,
2.264834052253184
],
[
-2.3516177413326753,
5.445084984852706,
5.49225910184107
],
[
3.4911742348226436,
0.4707943054829512,
8.462343253393358
],
[
3.6330885192220936,
1.0144050869262178,
2.742105661336486
],
[
4.475056644897253,
1.813151708710897,
6.774075538300737
],
[
3.0047815381608953,
3.2847891055290868,
2.8689775865189677
],
[
3.0653207141827896,
0.1820428508343614,
0.5664089862282433
],
[
-2.308264183238925,
1.3801266933400655,
10.732808773574298
],
[
1.1478599724947105,
0.5768334249432465,
8.211688691915342
],
[
2.4912765894124314,
4.53762681140625,
8.277456628455392
],
[
2.6485741656435215,
-0.3281743338161771,
4.4305238035621715
],
[
-0.38946811975919016,
0.9853956950325593,
3.0858946023693337
]
] |
[
true,
true,
true
] |
S8Sb2Tl6
|
S4SbTl3
|
A4B3C
|
[
"S",
"Sb",
"Tl"
] |
[
0.5,
0.125,
0.375
] |
[
81,
81,
81,
81,
81,
81,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-10605__10354__Band_gap_GGA"
] | null |
data/MD/9649/MD_3350581822568755326329649.json
|
data/MD/3348/MD_1135589405801742091923348.json
| null |
{"ICSD_number": "100849", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-10605", "Space_group_rlx": 1, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 6.3658817039348152 -0.0763950442228737 -0.0941687718323973\n -1.6268922136389197 6.3370915450758316 -0.0584184304504168\n -1.9003197310351940 -1.5535999428989813 11.6246571455391976\n Tl Sb S \n 6 2 8\nSelective dynamics\nDirect\n 0.5563746803965941 0.4938772041550905 0.9694199010371989 T T T\n 0.3145008313378455 0.8100706912735589 0.7787169961125571 T T T\n 0.9806152429040793 0.9987666802030830 0.0092687399932103 T T T\n 0.5148813779237429 0.5165699272659481 0.5012538874054968 T T T\n 0.2227071601434574 0.6827703065708306 0.2000654688179466 T T T\n 0.0227315414083407 0.9765924886059878 0.4775582310985982 T T T\n 0.8358265365034043 0.2648218682781973 0.7360666540585257 T T T\n 0.7014444344619690 0.2280343133485019 0.2427152210674706 T T T\n 0.9933341132967968 0.4434740899117529 0.5930087714193348 T T T\n 0.6988884404004665 0.5893883929756569 0.2554244964189820 T T T\n 0.5096107592531496 0.0478864677203035 0.0530936826864234 T T T\n 0.0274931636645448 0.4450709009418929 0.9257389684505313 T T T\n 0.4619757015527810 0.2710270725455857 0.7115070362061005 T T T\n 0.8381928580417153 0.9034933933929494 0.7233907014321801 T T T\n 0.5438326206873327 0.0493487248390707 0.3857850319745069 T T T\n 0.0752905380237721 0.2219074779715910 0.2671862118209489 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": "11355894058017420919233486032794932354019543751721994058518820435129819779626010600236816763592149559888678843528516482531720023461056800004037439714825270", "id": "MD_1135589405801742091923348"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
|
PO_1002901588321970722862750
|
10029015883219707228627500924800145362419533096826758250130101007022119986509451862585892886507772201623648736517928147573972638491382024384756315062134389
| 2025-04-16T21:12:08
|
DS_1nbddfnjxbjc_0
| 1
|
VASP
|
DFT-HSE06
| null | null | null | null | 1.199719
|
indirect
| null | null | null | null | null | null |
CO_1965667635919411583161092
|
1965667635919411583161092948634533072489577780419578897452025044702655433490832336294828586836233619152856142451655802237272921064748869074501168102955685
|
5115548545997083130922600951273028477048329234486264661151274228425431561295329197387982285935843708327608394717698295547962618943120175281490525500194149
|
[
[
3.3751451398390437,
1.948640954038025,
13.840799869019573
],
[
-3.37514513896987,
1.9486409555434774,
13.840799869019573
],
[
-8.691731e-10,
-3.897281909581502,
13.840799869019573
]
] |
[
[
5.17471930338683e-16,
2.832669738336022e-16,
37.912167219825
],
[
3.3989003235193286e-17,
4.552343396538931e-17,
3.610232387233719
],
[
2.1135069646652456,
0.23450013541997602,
22.477317065345563
],
[
-0.8536704078681919,
-1.9476007901868686,
22.477317065345563
],
[
-1.2598365567970533,
1.7131006547668928,
22.477317065345567
],
[
-2.1135069646652456,
-0.23450013541997536,
19.045082541713157
],
[
0.8536704078681927,
1.9476007901868686,
19.045082541713157
],
[
1.2598365567970535,
-1.713100654766893,
19.045082541713157
],
[
-2.4059737272675967,
0.07615391539068238,
26.037417892602885
],
[
1.2689380889597288,
2.0455574109579677,
26.037417892602885
],
[
1.137035638307869,
-2.12171132634865,
26.037417892602885
],
[
2.405973727267237,
-0.07615391539047454,
15.48498171445731
],
[
-1.2689380889593684,
-2.04555741095776,
15.48498171445731
],
[
-1.1370356383078688,
2.1217113263482346,
15.48498171445731
],
[
1.4583301052303058e-16,
6.508199678764667e-17,
11.508907676423233
],
[
4.871538837794955e-16,
3.7900721306241595e-16,
30.013491930635485
],
[
8.405009941665377e-17,
7.035441916318507e-17,
9.231278776607784
],
[
5.489367949117217e-16,
2.627124882243619e-16,
32.291120830450936
],
[
3.3074770524657767e-16,
3.8401313573449096e-16,
24.58584091915945
],
[
1.9121688664513158e-16,
6.007607411557165e-17,
16.936558687899268
]
] |
[
true,
true,
true
] |
Ag2Bi2P4Se12
|
AgBiP2Se6
|
A6B2CD
|
[
"Ag",
"Bi",
"P",
"Se"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
15,
15,
15,
15,
47,
47
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"snumat__snumatid_SM-10701__51__Band_gap_GGA"
] | null |
data/MD/2426/MD_4081459603630227375742426.json
|
data/MD/9097/MD_6851738722969799579149097.json
| null |
{"ICSD_number": "170640", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-10701", "Space_group_rlx": 148, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 3.3751451398390437 1.9486409540380250 13.8407998690195733\n -3.3751451389698701 1.9486409555434774 13.8407998690195733\n -0.0000000008691731 -3.8972819095815021 13.8407998690195733\n Bi Se P Ag\n 2 12 4 2\nSelective dynamics\nDirect\n 0.9130533779020809 0.9130533779020809 0.9130533779020809 T T T\n 0.0869466220979191 0.0869466220979191 0.0869466220979191 T T T\n 0.8744853188154522 0.2482879621631469 0.5012164651384197 T T T\n 0.2482879621631469 0.5012164651384197 0.8744853188154522 T T T\n 0.5012164651384197 0.8744853188154522 0.2482879621631469 T T T\n 0.1255146811845478 0.7517120378368531 0.4987835348615803 T T T\n 0.7517120378368531 0.4987835348615803 0.1255146811845478 T T T\n 0.4987835348615803 0.1255146811845478 0.7517120378368531 T T T\n 0.2771573964647729 0.9900078452336558 0.6140423575013472 T T T\n 0.9900078452336558 0.6140423575013472 0.2771573964647729 T T T\n 0.6140423575013472 0.2771573964647729 0.9900078452336558 T T T\n 0.7228426035352271 0.0099921547664508 0.3859576424986528 T T T\n 0.0099921547664508 0.3859576424986528 0.7228426035352271 T T T\n 0.3859576424986528 0.7228426035352271 0.0099921547664508 T T T\n 0.2771734722784842 0.2771734722784842 0.2771734722784842 T T T\n 0.7228265277215158 0.7228265277215158 0.7228265277215158 T T T\n 0.2223204550788651 0.2223204550788651 0.2223204550788651 T T T\n 0.7776795449211349 0.7776795449211349 0.7776795449211349 T T T\n 0.5921103103824450 0.5921103103824450 0.5921103103824450 T T T\n 0.4078896896175550 0.4078896896175550 0.4078896896175550 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": "6851738722969799579149097536877592418266955616361798114531364554136463389057621550040523665176239159081804540773842538776851792437676194271624066928319763", "id": "MD_6851738722969799579149097"}
|
{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
|
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