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true
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true
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0.5
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82,
8,
8
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true,
true
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[
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true,
true
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0.2,
0.2
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55,
50,
35,
35,
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[
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34,
34
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7... | [
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true,
true
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],
[
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 0.000000000000000... | {"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
],... | [
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 -0.05841843045041... | {"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,
22.47731706... | [
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 13.840799869019... | {"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"} |
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