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{
"id": "mp-849711",
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"structure_string": "Li4 V8 O4 F20\n1.0\n2.613416 4.859473 0.000000\n-2.613416 4.859473 0.000000\n0.000000 4.406699 17.233855\nLi V O F\n4 8 4 20\ndirect\n0.525696 0.629286 0.120749 Li\n0.009350 0.138155 0.615630 Li\n0.861845 0.990650 0.384370 Li\n0.370714 0.474304 0.879251 Li\n0.902747 0.981461 0.190147 V\n0.483983 0.636565 0.305046 V\n0.755067 0.888702 0.559920 V\n0.111298 0.244933 0.440080 V\n0.018539 0.097253 0.809853 V\n0.629631 0.723520 0.940683 V\n0.363435 0.516017 0.694954 V\n0.276480 0.370369 0.059317 V\n0.276294 0.780064 0.219973 O\n0.016603 0.983397 0.500000 O\n0.219936 0.723706 0.780027 O\n0.539854 0.460146 0.000000 O\n0.174274 0.573598 0.378152 F\n0.307334 0.200875 0.752713 F\n0.799125 0.692666 0.247287 F\n0.533081 0.274674 0.601953 F\n0.725326 0.466919 0.398047 F\n0.235680 0.955730 0.903551 F\n0.962439 0.471928 0.536281 F\n0.794133 0.284443 0.713377 F\n0.715557 0.205867 0.286623 F\n0.478532 0.952731 0.037331 F\n0.683618 0.057200 0.875915 F\n0.044270 0.764320 0.096449 F\n0.764609 0.500244 0.847287 F\n0.973930 0.744524 0.652889 F\n0.255476 0.026070 0.347111 F\n0.528072 0.037561 0.463719 F\n0.047269 0.521468 0.962669 F\n0.426402 0.825726 0.621848 F\n0.942800 0.316382 0.124085 F\n0.499756 0.235391 0.152713 F\n",
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{
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"structure_string": "Mg4 Si2 O8\n1.0\n3.007271 -5.208747 0.000000\n3.007271 5.208747 0.000000\n0.000000 0.000000 4.828917\nMg Si O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.333333 0.666667 0.926838 Si\n0.666667 0.333333 0.073162 Si\n0.333333 0.666667 0.264727 O\n0.811311 0.188689 0.223244 O\n0.666667 0.333333 0.735273 O\n0.811311 0.622622 0.223244 O\n0.377378 0.188689 0.223244 O\n0.188689 0.811311 0.776756 O\n0.188689 0.377378 0.776756 O\n0.622622 0.811311 0.776756 O\n",
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"formula_full": "Mg4 Si2 O8",
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{
"id": "mp-1186273",
"created_at": "2022-09-04T14:39:44.311095Z",
"structure_string": "Nd3 I1\n1.0\n-2.470654 2.470654 5.467269\n2.470654 -2.470654 5.467269\n2.470654 2.470654 -5.467269\nNd I\n3 1\ndirect\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 I\n",
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{
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"density_atomic": 0.06834506252527972,
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"formula_full": "Mg1 Ag6 Mo10 O33",
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{
"id": "mp-1239149",
"created_at": "2022-09-04T14:39:44.321300Z",
"structure_string": "Hf4 Cr4 Cu4 S16\n1.0\n6.466077 -0.031405 0.563589\n-0.089278 7.329578 1.131397\n-0.029509 -0.073197 12.395508\nHf Cr Cu S\n4 4 4 16\ndirect\n0.138783 0.701592 0.700433 Hf\n0.858704 0.291010 0.301383 Hf\n0.765329 0.111907 0.997860 Hf\n0.366535 0.563322 0.295973 Hf\n0.242285 0.881116 0.998964 Cr\n0.633487 0.438574 0.705440 Cr\n0.377403 0.044924 0.291855 Cr\n0.634732 0.959424 0.701975 Cr\n0.123824 0.198486 0.703996 Cu\n0.874379 0.804365 0.293551 Cu\n0.257239 0.371272 0.992572 Cu\n0.746548 0.632361 0.000128 Cu\n0.102776 0.654844 0.896358 S\n0.890623 0.355452 0.106538 S\n0.110883 0.146875 0.892515 S\n0.909389 0.843570 0.106518 S\n0.178246 0.791782 0.375187 S\n0.809102 0.219033 0.636323 S\n0.194780 0.274935 0.375873 S\n0.794255 0.714342 0.633588 S\n0.320157 0.981094 0.629922 S\n0.680945 0.015125 0.375847 S\n0.321848 0.453290 0.631544 S\n0.693973 0.542335 0.376251 S\n0.391898 0.095423 0.104458 S\n0.583375 0.898997 0.888611 S\n0.393317 0.607778 0.099268 S\n0.605184 0.406775 0.887069 S\n",
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"formula_full": "Hf4 Cr4 Cu4 S16",
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{
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"formula_full": "Sr2 Li1 Ga1",
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{
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{
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{
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{
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"structure_string": "Tm1 Sb1\n1.0\n0.000000 3.068544 3.068544\n3.068544 0.000000 3.068544\n3.068544 3.068544 0.000000\nTm Sb\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Sb\n",
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"nelements": 2,
"elements": [
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"Sb"
],
"chemical_system": "Sb-Tm",
"density": 8.35330652870044,
"density_atomic": 0.03461010643772044,
"volume": 57.78658911664787,
"volume_molar": 17.399948685036875,
"formula_full": "Tm1 Sb1",
"formula_reduced": "TmSb",
"formula_anonymous": "AB",
"energy": -10.91667602,
"energy_per_atom": -5.45833801,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.72467602,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.958000Z",
"spacegroup": 225
},
{
"id": "mp-818314",
"created_at": "2022-09-04T14:39:41.411503Z",
"structure_string": "Fe2 Bi2 C12 N12 O8\n1.0\n3.872038 -7.062788 0.000000\n3.872038 7.062788 0.000000\n0.000000 0.000000 13.924504\nFe Bi C N O\n2 2 12 12 8\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.665760 0.334240 0.250000 Bi\n0.334240 0.665760 0.750000 Bi\n0.749945 0.851312 0.902710 C\n0.851312 0.749945 0.097290 C\n0.749945 0.851312 0.597290 C\n0.851312 0.749945 0.402710 C\n0.250055 0.148688 0.097290 C\n0.148688 0.250055 0.902710 C\n0.250055 0.148688 0.402710 C\n0.148688 0.250055 0.597290 C\n0.861916 0.138084 0.431581 C\n0.138084 0.861916 0.568419 C\n0.861916 0.138084 0.068419 C\n0.138084 0.861916 0.931581 C\n0.388670 0.223436 0.352947 N\n0.223436 0.388670 0.647053 N\n0.388670 0.223436 0.147053 N\n0.223436 0.388670 0.852947 N\n0.611330 0.776564 0.647053 N\n0.776564 0.611330 0.352947 N\n0.611330 0.776564 0.852947 N\n0.776564 0.611330 0.147053 N\n0.789271 0.210729 0.390923 N\n0.210729 0.789271 0.609077 N\n0.789271 0.210729 0.109077 N\n0.210729 0.789271 0.890923 N\n0.429601 0.832977 0.250000 O\n0.832977 0.429601 0.750000 O\n0.570399 0.167023 0.750000 O\n0.167023 0.570399 0.250000 O\n0.676070 0.323930 0.823215 O\n0.323930 0.676070 0.176785 O\n0.676070 0.323930 0.676785 O\n0.323930 0.676070 0.323215 O\n",
"nsites": 36,
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"elements": [
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"C",
"N",
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],
"chemical_system": "Bi-C-Fe-N-O",
"density": 2.114610117656281,
"density_atomic": 0.0472690625726752,
"volume": 761.5975024816867,
"volume_molar": 12.740131562247683,
"formula_full": "Fe2 Bi2 C12 N12 O8",
"formula_reduced": "FeBiC6(N3O2)2",
"formula_anonymous": "ABC4D6E6",
"energy": -253.64734571,
"energy_per_atom": -7.045759603055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.80334571000003,
"band_gap": 1.604,
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"is_magnetic": true,
"total_magnetization": 9.9987569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.161000Z",
"spacegroup": 63
}
]
}