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{
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{
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{
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{
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"structure_string": "V20 Bi4 O40\n1.0\n10.036261 0.000000 0.000000\n-0.004827 10.042098 0.000000\n-4.987254 -4.984707 7.639793\nV Bi O\n20 4 40\ndirect\n0.956790 0.767394 0.198028 V\n0.829821 0.353589 0.996933 V\n0.769983 0.242211 0.202354 V\n0.966823 0.443024 0.595721 V\n0.644671 0.828247 0.996388 V\n0.846928 0.027792 0.399476 V\n0.555495 0.371053 0.404448 V\n0.356108 0.170545 0.004860 V\n0.753804 0.568075 0.798427 V\n0.632694 0.150777 0.598148 V\n0.430017 0.953853 0.202700 V\n0.569844 0.047691 0.803168 V\n0.166956 0.636923 0.993201 V\n0.368686 0.843145 0.396362 V\n0.442789 0.632335 0.602295 V\n0.247799 0.434178 0.207982 V\n0.155686 0.965855 0.593200 V\n0.032017 0.552825 0.399618 V\n0.231608 0.761184 0.804142 V\n0.051262 0.231389 0.802613 V\n0.586195 0.589142 0.178584 Bi\n0.806837 0.811772 0.621054 Bi\n0.012077 0.022602 0.035197 Bi\n0.389437 0.382301 0.766327 Bi\n0.850807 0.809073 0.004328 O\n0.834887 0.547024 0.003245 O\n0.813409 0.153106 0.008414 O\n0.997842 0.651295 0.609169 O\n0.790573 0.439368 0.184814 O\n0.765110 0.062191 0.204208 O\n0.960480 0.259463 0.595889 O\n0.953184 0.995839 0.601328 O\n0.751299 0.792983 0.197374 O\n0.744402 0.372369 0.400639 O\n0.549067 0.164581 0.005239 O\n0.949412 0.563491 0.800888 O\n0.860958 0.243815 0.813990 O\n0.662832 0.030252 0.393279 O\n0.452615 0.839979 0.005006 O\n0.649650 0.608903 0.600088 O\n0.448935 0.413070 0.205519 O\n0.635917 0.337612 0.587103 O\n0.443534 0.149548 0.210584 O\n0.403326 0.741562 0.189220 O\n0.607845 0.951279 0.603476 O\n0.595763 0.253698 0.804247 O\n0.400391 0.033113 0.385105 O\n0.198063 0.846392 0.004202 O\n0.560467 0.849195 0.794644 O\n0.171837 0.462607 0.005762 O\n0.361749 0.655313 0.403324 O\n0.363576 0.408543 0.405222 O\n0.544309 0.584076 0.789753 O\n0.155662 0.199559 0.009609 O\n0.135936 0.758377 0.190588 O\n0.335706 0.963501 0.597770 O\n0.260540 0.640638 0.607449 O\n0.059708 0.435372 0.192998 O\n0.034692 0.995744 0.396169 O\n0.247791 0.199716 0.796486 O\n0.033510 0.744910 0.396063 O\n0.231128 0.935603 0.793617 O\n0.993219 0.360419 0.399453 O\n0.203063 0.552757 0.796791 O\n",
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{
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{
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{
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"id": "mp-1043747",
"created_at": "2022-09-04T14:43:49.564633Z",
"structure_string": "Ca2 Ti2 Ag2 P6 O24\n1.0\n8.900185 -0.117345 -0.081834\n4.600353 7.619961 -0.081834\n4.600353 2.556542 7.178761\nCa Ti Ag P O\n2 2 2 6 24\ndirect\n0.995086 0.995086 0.995086 Ca\n0.495086 0.495086 0.495086 Ca\n0.147724 0.147724 0.147724 Ti\n0.647724 0.647724 0.647724 Ti\n0.349409 0.349409 0.349409 Ag\n0.849409 0.849409 0.849409 Ag\n0.040843 0.450545 0.758245 P\n0.450545 0.758245 0.040843 P\n0.758245 0.040843 0.450545 P\n0.258245 0.950545 0.540843 P\n0.540843 0.258245 0.950545 P\n0.950545 0.540843 0.258245 P\n0.102584 0.534127 0.296723 O\n0.296723 0.102584 0.534127 O\n0.047123 0.268292 0.928849 O\n0.534127 0.296723 0.102584 O\n0.034127 0.602584 0.796723 O\n0.226093 0.424612 0.597368 O\n0.268292 0.928849 0.047123 O\n0.424612 0.597368 0.226093 O\n0.209490 0.003117 0.369767 O\n0.597368 0.226093 0.424612 O\n0.097368 0.924612 0.726093 O\n0.369767 0.209490 0.003117 O\n0.602584 0.796723 0.034127 O\n0.928849 0.047123 0.268292 O\n0.428849 0.768292 0.547123 O\n0.796723 0.034127 0.602584 O\n0.547123 0.428849 0.768292 O\n0.726093 0.097368 0.924612 O\n0.768292 0.547123 0.428849 O\n0.003117 0.369767 0.209490 O\n0.503117 0.709490 0.869767 O\n0.924612 0.726093 0.097368 O\n0.709490 0.869767 0.503117 O\n0.869767 0.503117 0.709490 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Ti",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Ca-O-P-Ti",
"density": 3.228289331715965,
"density_atomic": 0.07279425157775009,
"volume": 494.5445446547262,
"volume_molar": 8.272824611113519,
"formula_full": "Ca2 Ti2 Ag2 P6 O24",
"formula_reduced": "CaTiAg(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -271.04091696,
"energy_per_atom": -7.52891436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.55291696,
"band_gap": 0.2798,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.794000Z",
"spacegroup": 161
},
{
"id": "mp-974474",
"created_at": "2022-09-04T14:43:49.635548Z",
"structure_string": "Re2 Br2\n1.0\n1.538250 -2.664328 0.000000\n1.538250 2.664328 0.000000\n0.000000 0.000000 8.733072\nRe Br\n2 2\ndirect\n0.666667 0.333333 0.826593 Re\n0.333333 0.666667 0.326593 Re\n0.666667 0.333333 0.548408 Br\n0.333333 0.666667 0.048408 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Re",
"Br"
],
"chemical_system": "Br-Re",
"density": 12.34611366669478,
"density_atomic": 0.055878963564444516,
"volume": 71.58328903840261,
"volume_molar": 10.77711606632564,
"formula_full": "Re2 Br2",
"formula_reduced": "ReBr",
"formula_anonymous": "AB",
"energy": -23.98549332,
"energy_per_atom": -5.99637333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.91749332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.298000Z",
"spacegroup": 186
}
]
}