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{
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{
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{
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{
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"structure_string": "B10 Pb6 O21\n1.0\n6.953418 0.000000 0.000000\n3.451834 6.209603 0.000000\n2.401439 0.260616 11.146481\nB Pb O\n10 6 21\ndirect\n0.216671 0.870950 0.944460 B\n0.783329 0.129050 0.055540 B\n0.527884 0.671803 0.575414 B\n0.472116 0.328197 0.424586 B\n0.722578 0.176580 0.757402 B\n0.277422 0.823420 0.242598 B\n0.831804 0.464635 0.701595 B\n0.168196 0.535365 0.298405 B\n0.444732 0.568318 0.796285 B\n0.555268 0.431682 0.203715 B\n0.755136 0.738402 0.932584 Pb\n0.244864 0.261598 0.067416 Pb\n0.038452 0.757800 0.590921 Pb\n0.961548 0.242200 0.409079 Pb\n0.346255 0.144716 0.697160 Pb\n0.653745 0.855284 0.302840 Pb\n0.765624 0.965852 0.760155 O\n0.886006 0.232689 0.705375 O\n0.971100 0.519557 0.289460 O\n0.028900 0.480443 0.710540 O\n0.245692 0.430237 0.416550 O\n0.113994 0.767311 0.294625 O\n0.551837 0.219785 0.524360 O\n0.448163 0.780215 0.475640 O\n0.627719 0.334367 0.324106 O\n0.372281 0.665633 0.675894 O\n0.352003 0.423576 0.200687 O\n0.647997 0.576424 0.799313 O\n0.738506 0.315789 0.107920 O\n0.261494 0.684211 0.892080 O\n0.629970 0.060180 0.056421 O\n0.370030 0.939820 0.943579 O\n0.000000 0.000000 0.000000 O\n0.501097 0.332520 0.799397 O\n0.498903 0.667480 0.200603 O\n0.754308 0.569763 0.583450 O\n0.234376 0.034148 0.239845 O\n",
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{
"id": "mp-1075341",
"created_at": "2022-09-04T14:44:22.146414Z",
"structure_string": "Mg6 Si8\n1.0\n4.867684 0.000000 0.000000\n2.071075 7.576253 0.000000\n1.193325 3.377658 7.252019\nMg Si\n6 8\ndirect\n0.211867 0.161960 0.281809 Mg\n0.583778 0.234994 0.876423 Mg\n0.730759 0.619013 0.542544 Mg\n0.235729 0.738763 0.278965 Mg\n0.627479 0.440859 0.156365 Mg\n0.258150 0.966177 0.805654 Mg\n0.185798 0.687096 0.686237 Si\n0.771641 0.018957 0.260377 Si\n0.794524 0.263557 0.522637 Si\n0.253856 0.353752 0.505357 Si\n0.025813 0.388992 0.884332 Si\n0.107439 0.600917 0.020729 Si\n0.752877 0.940099 0.595826 Si\n0.713491 0.838317 0.082635 Si\n",
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{
"id": "mp-625837",
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"structure_string": "Be4 H8 O8\n1.0\n4.836321 0.000000 0.000000\n0.000000 4.844351 0.000000\n0.000000 0.000000 5.792685\nBe H O\n4 8 8\ndirect\n0.575251 0.171753 0.874816 Be\n0.075251 0.328247 0.125184 Be\n0.924749 0.828247 0.374816 Be\n0.424749 0.671753 0.625184 Be\n0.497455 0.413257 0.202594 H\n0.997455 0.086743 0.797406 H\n0.002545 0.586743 0.702594 H\n0.502545 0.913257 0.297406 H\n0.692827 0.754308 0.940755 H\n0.192827 0.745692 0.059245 H\n0.807173 0.245692 0.440755 H\n0.307173 0.254308 0.559245 H\n0.410473 0.266125 0.110034 O\n0.910473 0.233875 0.889966 O\n0.089527 0.733875 0.610034 O\n0.589527 0.766125 0.389966 O\n0.534460 0.833425 0.856761 O\n0.034460 0.666575 0.143239 O\n0.965540 0.166575 0.356761 O\n0.465540 0.333425 0.643239 O\n",
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{
"id": "mp-18639",
"created_at": "2022-09-04T14:40:53.249880Z",
"structure_string": "La8 Si8 O28\n1.0\n6.877268 0.000000 0.000000\n0.178676 6.952506 0.000000\n0.243569 1.320703 12.570909\nLa Si O\n8 8 28\ndirect\n0.923689 0.166655 0.845669 La\n0.076311 0.833345 0.154331 La\n0.323672 0.760466 0.863761 La\n0.676328 0.239534 0.136239 La\n0.628662 0.628728 0.361721 La\n0.371338 0.371272 0.638279 La\n0.756584 0.803763 0.642116 La\n0.243416 0.196237 0.357884 La\n0.225244 0.892624 0.609042 Si\n0.774756 0.107376 0.390958 Si\n0.839851 0.311483 0.589336 Si\n0.160149 0.688517 0.410664 Si\n0.837619 0.684499 0.908016 Si\n0.162381 0.315501 0.091984 Si\n0.574369 0.720784 0.102364 Si\n0.425631 0.279216 0.897636 Si\n0.071738 0.910990 0.708651 O\n0.928262 0.089010 0.291349 O\n0.403066 0.748688 0.654652 O\n0.596934 0.251312 0.345348 O\n0.694837 0.907648 0.452603 O\n0.305163 0.092352 0.547397 O\n0.093186 0.782423 0.523165 O\n0.906814 0.217577 0.476835 O\n0.696271 0.501263 0.554711 O\n0.303729 0.498737 0.445289 O\n0.703856 0.157626 0.663555 O\n0.296144 0.842374 0.336445 O\n0.973370 0.636353 0.344667 O\n0.026630 0.363647 0.655333 O\n0.003951 0.826963 0.948079 O\n0.996049 0.173037 0.051921 O\n0.376784 0.813357 0.047611 O\n0.623216 0.186643 0.952389 O\n0.468429 0.457414 0.805742 O\n0.531571 0.542586 0.194258 O\n0.290980 0.126868 0.842688 O\n0.709020 0.873132 0.157312 O\n0.301136 0.396419 0.987376 O\n0.698864 0.603581 0.012624 O\n0.061225 0.492408 0.147062 O\n0.938775 0.507592 0.852938 O\n0.309162 0.176538 0.171282 O\n0.690838 0.823462 0.828718 O\n",
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{
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{
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{
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{
"id": "mp-1280510",
"created_at": "2022-09-04T14:44:25.518631Z",
"structure_string": "Li4 Ni6 Te2 O16\n1.0\n2.917772 -5.155012 0.004216\n9.044339 5.324287 0.053785\n-0.025909 -3.455466 4.810890\nLi Ni Te O\n4 6 2 16\ndirect\n0.927276 0.202544 0.129867 Li\n0.427221 0.702533 0.129750 Li\n0.572731 0.297312 0.870162 Li\n0.072846 0.797308 0.870236 Li\n0.999922 0.000071 0.499934 Ni\n0.499980 0.000007 0.499931 Ni\n0.499912 0.000101 0.999924 Ni\n0.500124 0.499942 0.499976 Ni\n0.000087 0.500379 0.500496 Ni\n0.000039 0.499920 0.000075 Ni\n0.749926 0.750043 0.499971 Te\n0.249952 0.250031 0.500015 Te\n0.853605 0.406080 0.259819 O\n0.353323 0.906116 0.259358 O\n0.646492 0.094090 0.740351 O\n0.146868 0.594137 0.740966 O\n0.631432 0.626131 0.716978 O\n0.131392 0.126174 0.717104 O\n0.632913 0.634326 0.267315 O\n0.132938 0.134369 0.267367 O\n0.090780 0.626127 0.257586 O\n0.590846 0.126195 0.257543 O\n0.409162 0.873711 0.742238 O\n0.909146 0.373750 0.742290 O\n0.867088 0.865497 0.732487 O\n0.366962 0.365617 0.732552 O\n0.868562 0.873711 0.282806 O\n0.368476 0.373776 0.282903 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Te",
"O"
],
"chemical_system": "Li-Ni-O-Te",
"density": 4.941378712665133,
"density_atomic": 0.0935025418340912,
"volume": 299.4570997832612,
"volume_molar": 6.440617165986302,
"formula_full": "Li4 Ni6 Te2 O16",
"formula_reduced": "Li2Ni3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -170.5976579,
"energy_per_atom": -6.092773496428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.3596579,
"band_gap": 0.2077999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.867000Z",
"spacegroup": 12
},
{
"id": "mp-766123",
"created_at": "2022-09-04T14:45:53.257536Z",
"structure_string": "Ce8 Th2 O20\n1.0\n1.945530 15.908236 0.000000\n-1.945530 15.908236 0.000000\n0.000000 0.473593 6.719153\nCe Th O\n8 2 20\ndirect\n0.000000 0.000000 0.500000 Ce\n0.299627 0.299627 0.399437 Ce\n0.500000 0.500000 0.000000 Ce\n0.700373 0.700373 0.600563 Ce\n0.899985 0.899985 0.199915 Ce\n0.799375 0.799375 0.900913 Ce\n0.200625 0.200625 0.099087 Ce\n0.100015 0.100015 0.800085 Ce\n0.399847 0.399847 0.700192 Th\n0.600153 0.600153 0.299808 Th\n0.524150 0.524150 0.324670 O\n0.074494 0.074494 0.478844 O\n0.925506 0.925506 0.521156 O\n0.024901 0.024901 0.825844 O\n0.574585 0.574585 0.971445 O\n0.475850 0.475850 0.675330 O\n0.374401 0.374401 0.371461 O\n0.774904 0.774904 0.574973 O\n0.323843 0.323843 0.725264 O\n0.225096 0.225096 0.425027 O\n0.874315 0.874315 0.879114 O\n0.975099 0.975099 0.174156 O\n0.425415 0.425415 0.028555 O\n0.274839 0.274839 0.075147 O\n0.824597 0.824597 0.225492 O\n0.725161 0.725161 0.924853 O\n0.175403 0.175403 0.774508 O\n0.625599 0.625599 0.628539 O\n0.125685 0.125685 0.120886 O\n0.676157 0.676157 0.274736 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ce",
"Th",
"O"
],
"chemical_system": "Ce-O-Th",
"density": 7.605675600249733,
"density_atomic": 0.07213013939726386,
"volume": 415.9149039595229,
"volume_molar": 8.348993652753762,
"formula_full": "Ce8 Th2 O20",
"formula_reduced": "Ce4ThO10",
"formula_anonymous": "AB4C10",
"energy": -281.25787233,
"energy_per_atom": -9.375262411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.51787233,
"band_gap": 1.7909000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.542000Z",
"spacegroup": 12
}
]
}