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{
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{
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{
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"structure_string": "Li9 Ni9 P12 O48\n1.0\n8.027625 0.000000 0.000000\n0.012968 8.912966 0.000000\n0.050580 0.854877 13.003213\nLi Ni P O\n9 9 12 48\ndirect\n0.864404 0.771110 0.836923 Li\n0.136999 0.898224 0.500207 Li\n0.637320 0.264502 0.832078 Li\n0.634242 0.596603 0.504918 Li\n0.639434 0.934037 0.166580 Li\n0.367973 0.069232 0.828135 Li\n0.363802 0.404777 0.500678 Li\n0.863766 0.429540 0.165328 Li\n0.133108 0.237981 0.166672 Li\n0.507826 0.670756 0.833982 Ni\n0.492818 0.996222 0.499614 Ni\n0.139906 0.559885 0.840647 Ni\n0.000554 0.159697 0.830069 Ni\n0.002617 0.507592 0.504220 Ni\n0.994610 0.835636 0.166648 Ni\n0.360276 0.727200 0.172109 Ni\n0.859631 0.108611 0.493379 Ni\n0.502354 0.326365 0.163799 Ni\n0.804056 0.137506 0.050512 P\n0.299909 0.026410 0.279413 P\n0.691776 0.638053 0.054054 P\n0.692294 0.314731 0.383251 P\n0.191477 0.521912 0.283621 P\n0.191611 0.194341 0.611814 P\n0.799569 0.807467 0.387637 P\n0.809146 0.474927 0.722131 P\n0.300124 0.694098 0.616710 P\n0.204881 0.859014 0.946620 P\n0.307011 0.350992 0.948757 P\n0.702448 0.973345 0.717442 P\n0.920093 0.917447 0.437141 O\n0.627822 0.151537 0.098161 O\n0.925289 0.248372 0.094568 O\n0.297879 0.322263 0.065364 O\n0.360480 0.190326 0.259367 O\n0.635996 0.473252 0.072360 O\n0.656306 0.141335 0.413924 O\n0.703415 0.007863 0.597809 O\n0.070039 0.418302 0.236531 O\n0.878462 0.985601 0.764481 O\n0.380801 0.846381 0.899357 O\n0.081762 0.749848 0.898935 O\n0.699295 0.680106 0.936945 O\n0.650173 0.807625 0.739181 O\n0.342868 0.525085 0.920624 O\n0.352312 0.860044 0.595257 O\n0.298285 0.659330 0.736384 O\n0.934247 0.583969 0.769504 O\n0.299105 0.986594 0.396935 O\n0.123633 0.015522 0.232519 O\n0.634995 0.491345 0.772336 O\n0.127934 0.347749 0.895517 O\n0.622687 0.818948 0.434504 O\n0.124191 0.682235 0.569789 O\n0.427994 0.249507 0.898596 O\n0.802538 0.169768 0.931840 O\n0.422799 0.584007 0.572776 O\n0.803944 0.514282 0.604989 O\n0.421052 0.918390 0.227800 O\n0.799356 0.843423 0.269763 O\n0.860117 0.308806 0.743024 O\n0.860250 0.643952 0.409998 O\n0.854506 0.971216 0.073682 O\n0.146448 0.022846 0.924340 O\n0.141006 0.360668 0.592247 O\n0.197356 0.153210 0.728848 O\n0.156347 0.695254 0.252551 O\n0.580396 0.083672 0.761696 O\n0.200586 0.497865 0.400720 O\n0.571981 0.418836 0.431599 O\n0.203706 0.823139 0.065778 O\n0.566837 0.748272 0.101367 O\n0.871303 0.318919 0.436663 O\n0.365081 0.177194 0.561181 O\n0.865223 0.653016 0.104025 O\n0.370665 0.516342 0.230286 O\n0.065299 0.086314 0.564507 O\n0.701183 0.339259 0.266278 O\n",
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{
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"created_at": "2022-09-04T14:39:06.258330Z",
"structure_string": "Li2 Nb1 P2 O8\n1.0\n2.470495 -4.279023 0.000000\n2.470495 4.279023 0.000000\n0.000000 0.000000 7.721113\nLi Nb P O\n2 1 2 8\ndirect\n0.333333 0.666667 0.666855 Li\n0.666667 0.333333 0.333145 Li\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.233261 P\n0.666667 0.333333 0.766739 P\n0.037621 0.675894 0.160930 O\n0.333333 0.666667 0.427027 O\n0.324106 0.361727 0.160930 O\n0.638273 0.962379 0.160930 O\n0.361727 0.037621 0.839070 O\n0.675894 0.638273 0.839070 O\n0.666667 0.333333 0.572973 O\n0.962379 0.324106 0.839070 O\n",
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{
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"created_at": "2022-09-04T14:39:07.126636Z",
"structure_string": "Na8 Cr4 C8 S2 O32\n1.0\n0.000000 6.896871 7.134270\n6.841776 0.000000 7.134270\n6.841776 6.896871 0.000000\nNa Cr C S O\n8 4 8 2 32\ndirect\n0.541193 0.958807 0.541193 Na\n0.959376 0.540624 0.540625 Na\n0.709375 0.290624 0.290624 Na\n0.291193 0.708807 0.291193 Na\n0.958807 0.541193 0.958807 Na\n0.540624 0.959376 0.959376 Na\n0.290624 0.709376 0.709376 Na\n0.708807 0.291193 0.708807 Na\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.914172 0.916801 0.263605 C\n0.333199 0.335828 0.344577 C\n0.263605 0.905423 0.914172 C\n0.905423 0.263605 0.916801 C\n0.344577 0.986395 0.333199 C\n0.986395 0.344577 0.335828 C\n0.916801 0.914172 0.905423 C\n0.335828 0.333199 0.986395 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.769998 0.942894 0.268962 O\n0.568112 0.313354 0.558941 O\n0.940556 0.033243 0.260364 O\n0.216757 0.309444 0.484163 O\n0.260364 0.765837 0.940556 O\n0.480757 0.219204 0.319564 O\n0.558941 0.559592 0.568112 O\n0.313354 0.568112 0.559592 O\n0.980475 0.319564 0.219204 O\n0.765837 0.260364 0.033243 O\n0.307106 0.480002 0.231853 O\n0.559592 0.558941 0.313354 O\n0.268962 0.018147 0.769998 O\n0.018147 0.268962 0.942894 O\n0.030796 0.769243 0.269525 O\n0.319564 0.980475 0.480757 O\n0.930436 0.269525 0.769243 O\n0.219204 0.480757 0.980475 O\n0.231853 0.981038 0.307106 O\n0.981038 0.231853 0.480002 O\n0.690408 0.691059 0.936646 O\n0.942894 0.769998 0.018147 O\n0.484163 0.989636 0.216757 O\n0.269525 0.930436 0.030796 O\n0.936646 0.681888 0.690408 O\n0.691059 0.690408 0.681888 O\n0.769243 0.030796 0.930436 O\n0.989636 0.484163 0.309444 O\n0.033243 0.940556 0.765837 O\n0.309444 0.216757 0.989636 O\n0.681888 0.936646 0.691059 O\n0.480002 0.307106 0.981038 O\n",
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{
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{
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{
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"structure_string": "Li8 Cu4 Si4 O16\n1.0\n5.033378 0.000000 0.000000\n0.000000 6.349562 0.000000\n0.000000 0.499798 10.710161\nLi Cu Si O\n8 4 4 16\ndirect\n0.319911 0.006292 0.587251 Li\n0.180089 0.006292 0.087251 Li\n0.317975 0.760773 0.833180 Li\n0.182025 0.760773 0.333180 Li\n0.817975 0.239227 0.666820 Li\n0.682025 0.239227 0.166820 Li\n0.819911 0.993708 0.912749 Li\n0.680089 0.993708 0.412749 Li\n0.278170 0.510484 0.584783 Cu\n0.221830 0.510484 0.084783 Cu\n0.778170 0.489516 0.915217 Cu\n0.721830 0.489516 0.415217 Cu\n0.818245 0.759863 0.665622 Si\n0.681755 0.759863 0.165622 Si\n0.318245 0.240137 0.834378 Si\n0.181755 0.240137 0.334378 Si\n0.714884 0.976056 0.595128 O\n0.785116 0.976056 0.095128 O\n0.708494 0.747140 0.811555 O\n0.148812 0.749047 0.667748 O\n0.791506 0.747140 0.311555 O\n0.351188 0.749047 0.167748 O\n0.710081 0.549869 0.591385 O\n0.789919 0.549869 0.091385 O\n0.210081 0.450131 0.908615 O\n0.289919 0.450131 0.408615 O\n0.648812 0.250953 0.832252 O\n0.208494 0.252860 0.688445 O\n0.851188 0.250953 0.332252 O\n0.291506 0.252860 0.188445 O\n0.214884 0.023944 0.904872 O\n0.285116 0.023944 0.404872 O\n",
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{
"id": "mp-1111679",
"created_at": "2022-09-04T14:39:07.147126Z",
"structure_string": "K2 Y1 In1 Cl6\n1.0\n0.000000 5.673103 5.673103\n5.673103 0.000000 5.673103\n5.673103 5.673103 0.000000\nK Y In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.767477 0.232523 0.232523 Cl\n0.232523 0.232523 0.767477 Cl\n0.232523 0.767477 0.767477 Cl\n0.232523 0.767477 0.232523 Cl\n0.767477 0.232523 0.767477 Cl\n0.767477 0.767477 0.232523 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Y",
"In",
"Cl"
],
"chemical_system": "Cl-In-K-Y",
"density": 2.249287493672793,
"density_atomic": 0.02738470068650388,
"volume": 365.16740184523337,
"volume_molar": 21.99089494875479,
"formula_full": "K2 Y1 In1 Cl6",
"formula_reduced": "K2YInCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.28721813,
"energy_per_atom": -4.428721813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.60321813,
"band_gap": 3.1685000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.876000Z",
"spacegroup": 225
},
{
"id": "mp-1233033",
"created_at": "2022-09-04T14:39:07.153212Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n5.862001 -0.341711 0.000315\n-0.391815 11.714923 0.026822\n-0.002267 0.025580 11.676384\nCa P Br O\n1 4 12 4\ndirect\n0.419451 0.014264 0.246396 Ca\n0.372112 0.329309 0.246711 P\n0.604126 0.686177 0.745751 P\n0.927988 0.184653 0.744398 P\n0.043804 0.748084 0.244398 P\n0.828317 0.668364 0.596740 Br\n0.910445 0.040538 0.247066 Br\n0.310025 0.827042 0.401822 Br\n0.701127 0.167508 0.894954 Br\n0.172591 0.360444 0.399022 Br\n0.826567 0.666488 0.895354 Br\n0.371119 0.528165 0.745172 Br\n0.698467 0.163746 0.595267 Br\n0.109737 0.029708 0.746737 Br\n0.173351 0.359883 0.093615 Br\n0.310092 0.831039 0.088062 Br\n0.655617 0.461755 0.245923 Br\n0.492547 0.793845 0.745787 O\n0.075461 0.293589 0.742290 O\n0.446032 0.210683 0.247500 O\n0.061444 0.622217 0.243434 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"P",
"Br",
"O"
],
"chemical_system": "Br-Ca-O-P",
"density": 2.4625750595181914,
"density_atomic": 0.026240693730470086,
"volume": 800.2837202286038,
"volume_molar": 22.949624815014822,
"formula_full": "Ca1 P4 Br12 O4",
"formula_reduced": "CaP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -92.44118286,
"energy_per_atom": -4.401961088571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.28518286,
"band_gap": 2.1948,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.030000Z",
"spacegroup": 6
},
{
"id": "mp-1093724",
"created_at": "2022-09-04T14:39:08.871989Z",
"structure_string": "Mn1 Si1 Os2\n1.0\n-4.757509 5.098402 6.966291\n4.757509 -5.098402 6.966291\n4.757509 5.098402 -6.966291\nMn Si Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.230429 0.230429 Os\n0.000000 0.769571 0.769571 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Os"
],
"chemical_system": "Mn-Os-Si",
"density": 1.1386968511951798,
"density_atomic": 0.005918132626033933,
"volume": 675.8888745419382,
"volume_molar": 101.75744851523831,
"formula_full": "Mn1 Si1 Os2",
"formula_reduced": "MnSiOs2",
"formula_anonymous": "ABC2",
"energy": -22.60093167,
"energy_per_atom": -5.6502329175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.67193167,
"band_gap": 0.193,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.9998769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.414000Z",
"spacegroup": 71
}
]
}