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{
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{
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{
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"structure_string": "Gd6 Bi2 O6\n1.0\n1.960566 6.761438 0.000000\n-1.960566 6.761438 0.000000\n0.000000 5.767929 10.620766\nGd Bi O\n6 2 6\ndirect\n0.122629 0.122629 0.559965 Gd\n0.877371 0.877371 0.440035 Gd\n0.346075 0.346075 0.204730 Gd\n0.653925 0.653925 0.795270 Gd\n0.871436 0.871436 0.903801 Gd\n0.128564 0.128564 0.096199 Gd\n0.382674 0.382674 0.678347 Bi\n0.617326 0.617326 0.321653 Bi\n0.308502 0.308502 0.407236 O\n0.691498 0.691498 0.592764 O\n0.335530 0.335530 0.016304 O\n0.664470 0.664470 0.983696 O\n0.938433 0.938433 0.193343 O\n0.061567 0.061567 0.806657 O\n",
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{
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{
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{
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"structure_string": "Li16 V4 S16\n1.0\n6.153871 0.000000 0.000000\n0.000000 7.758573 0.000000\n0.000000 0.000000 14.249640\nLi V S\n16 4 16\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.869552 0.250000 0.086845 Li\n0.304447 0.498199 0.177870 Li\n0.304447 0.001801 0.177870 Li\n0.804447 0.998199 0.322130 Li\n0.804447 0.501801 0.322130 Li\n0.369552 0.750000 0.413155 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.630448 0.250000 0.586845 Li\n0.195553 0.498199 0.677870 Li\n0.195553 0.001801 0.677870 Li\n0.695553 0.998199 0.822130 Li\n0.695553 0.501801 0.822130 Li\n0.130448 0.750000 0.913155 Li\n0.848911 0.750000 0.087097 V\n0.348911 0.250000 0.412903 V\n0.651089 0.750000 0.587097 V\n0.151089 0.250000 0.912903 V\n0.265571 0.250000 0.062354 S\n0.208992 0.750000 0.082419 S\n0.718474 0.514143 0.155942 S\n0.718474 0.985857 0.155942 S\n0.218474 0.014143 0.344058 S\n0.218474 0.485857 0.344058 S\n0.708992 0.250000 0.417581 S\n0.765571 0.750000 0.437646 S\n0.234429 0.250000 0.562354 S\n0.291008 0.750000 0.582419 S\n0.781526 0.514143 0.655942 S\n0.781526 0.985857 0.655942 S\n0.281526 0.014143 0.844058 S\n0.281526 0.485857 0.844058 S\n0.791008 0.250000 0.917581 S\n0.734429 0.750000 0.937646 S\n",
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{
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"updated_at": "2021-11-28T01:37:44.139000Z",
"spacegroup": 64
},
{
"id": "mp-1263094",
"created_at": "2022-09-04T14:46:57.357228Z",
"structure_string": "Mg8 Si16\n1.0\n7.596789 0.000212 0.018575\n-0.000296 5.726659 0.000346\n-0.029580 0.001018 9.260125\nMg Si\n8 16\ndirect\n0.143642 0.750867 0.116071 Mg\n0.862354 0.250799 0.602404 Mg\n0.348709 0.751037 0.388649 Mg\n0.631417 0.250711 0.898976 Mg\n0.368009 0.250978 0.397161 Mg\n0.650951 0.750597 0.887207 Mg\n0.139401 0.250841 0.102178 Mg\n0.856594 0.750801 0.615512 Mg\n0.816112 0.972734 0.122944 Si\n0.523827 0.474816 0.635546 Si\n0.023003 0.029819 0.365434 Si\n0.316028 0.534288 0.881030 Si\n0.683183 0.967586 0.380852 Si\n0.976185 0.471944 0.866512 Si\n0.476770 0.025291 0.136252 Si\n0.184364 0.528383 0.622772 Si\n0.023033 0.471993 0.365468 Si\n0.316029 0.967172 0.880955 Si\n0.816161 0.528812 0.123003 Si\n0.523877 0.026726 0.635503 Si\n0.476714 0.476309 0.136148 Si\n0.184320 0.973278 0.622752 Si\n0.683241 0.534303 0.380811 Si\n0.976144 0.029534 0.866597 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.6537123160734644,
"density_atomic": 0.05957439153087647,
"volume": 402.8576605362587,
"volume_molar": 10.108606408306866,
"formula_full": "Mg8 Si16",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -94.33885914,
"energy_per_atom": -3.9307857975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.47485914,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:50.965000Z",
"spacegroup": 26
},
{
"id": "mp-23779",
"created_at": "2022-09-04T14:46:56.493992Z",
"structure_string": "K6 H2 S4 O16\n1.0\n2.888431 7.505523 0.000000\n-2.888431 7.505523 0.000000\n0.000000 2.212802 9.698979\nK H S O\n6 2 4 16\ndirect\n0.752923 0.247077 0.250000 K\n0.247077 0.752923 0.750000 K\n0.036953 0.578014 0.152303 K\n0.421986 0.963047 0.347697 K\n0.963047 0.421986 0.847697 K\n0.578014 0.036953 0.652303 K\n0.500000 0.500000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.839525 0.392229 0.537017 S\n0.607771 0.160475 0.962983 S\n0.160475 0.607771 0.462983 S\n0.392229 0.839525 0.037017 S\n0.676430 0.632075 0.596833 O\n0.367925 0.323570 0.903167 O\n0.323570 0.367925 0.403167 O\n0.632075 0.676430 0.096833 O\n0.068537 0.185537 0.608508 O\n0.814463 0.931463 0.891492 O\n0.931463 0.814463 0.391492 O\n0.185537 0.068537 0.108508 O\n0.331691 0.690720 0.058249 O\n0.309280 0.668309 0.441751 O\n0.668309 0.309280 0.941751 O\n0.690720 0.331691 0.558249 O\n0.412881 0.892327 0.886002 O\n0.107673 0.587119 0.613998 O\n0.587119 0.107673 0.113998 O\n0.892327 0.412881 0.386002 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S",
"density": 2.4515517415282524,
"density_atomic": 0.06658234076474391,
"volume": 420.5319260092206,
"volume_molar": 9.044651616076541,
"formula_full": "K6 H2 S4 O16",
"formula_reduced": "K3H(SO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -168.39237470999998,
"energy_per_atom": -6.014013382499999,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -157.40037471,
"band_gap": 5.4133,
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"total_magnetization": 0.0005508,
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"updated_at": "2021-11-28T01:37:49.985000Z",
"spacegroup": 15
}
]
}