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{
"id": "mp-1184305",
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"structure_string": "Gd2 Ga1 Ag1\n1.0\n0.000000 3.659476 3.659476\n3.659476 0.000000 3.659476\n3.659476 3.659476 0.000000\nGd Ga Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.250000 Gd\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
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{
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"structure_string": "Sr2 Mg1 V2 Si4 O14\n1.0\n5.182144 -0.147441 -1.906708\n0.107475 7.365849 0.904723\n-0.003136 1.002897 8.070655\nSr Mg V Si O\n2 1 2 4 14\ndirect\n0.191860 0.686683 0.364623 Sr\n0.848557 0.328594 0.701402 Sr\n0.729413 0.072471 0.452384 Mg\n0.950401 0.751565 0.816611 V\n0.115757 0.198501 0.239595 V\n0.414949 0.503967 0.803323 Si\n0.594236 0.465023 0.231065 Si\n0.607057 0.908477 0.174378 Si\n0.365821 0.071311 0.747888 Si\n0.648174 0.679088 0.262699 O\n0.362483 0.296275 0.751509 O\n0.506453 0.476379 0.018446 O\n0.512070 0.952806 0.956379 O\n0.618085 0.609442 0.709382 O\n0.856097 0.332866 0.348609 O\n0.421250 0.990407 0.261232 O\n0.060892 0.009928 0.682951 O\n0.978847 0.280136 0.003490 O\n0.033653 0.738043 0.044312 O\n0.894025 0.975842 0.287698 O\n0.527936 0.055265 0.620942 O\n0.131731 0.609698 0.700514 O\n0.380253 0.386864 0.324733 O\n",
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"formula_full": "Sr2 Mg1 V2 Si4 O14",
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"spacegroup": 1
},
{
"id": "mp-1176435",
"created_at": "2022-09-04T14:48:16.665519Z",
"structure_string": "Mn2 Ga2 O6\n1.0\n1.635501 -2.832771 0.000000\n1.635501 2.832771 0.000000\n0.000000 0.000000 11.837017\nMn Ga O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.333333 0.666667 0.579862 O\n0.333333 0.666667 0.920138 O\n0.666667 0.333333 0.420138 O\n0.666667 0.333333 0.079862 O\n",
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"volume": 109.68179486463097,
"volume_molar": 6.605192074842529,
"formula_full": "Mn2 Ga2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 194
},
{
"id": "mp-1120811",
"created_at": "2022-09-04T14:48:15.216469Z",
"structure_string": "Ca16 O24\n1.0\n9.474120 0.000000 0.000000\n-3.770711 8.704306 0.000000\n-3.790944 -3.715847 7.863834\nCa O\n16 24\ndirect\n0.216212 0.466982 0.245473 Ca\n0.976138 0.751869 0.228770 Ca\n0.780881 0.532359 0.747083 Ca\n0.251795 0.231449 0.480165 Ca\n0.719279 0.969237 0.252951 Ca\n0.748176 0.769373 0.519297 Ca\n0.250462 0.733261 0.985016 Ca\n0.747335 0.267978 0.019659 Ca\n0.281072 0.026634 0.748726 Ca\n0.524930 0.248337 0.271677 Ca\n0.473836 0.752494 0.724521 Ca\n0.027010 0.250995 0.779729 Ca\n0.995336 0.494158 0.495652 Ca\n0.995632 0.998512 0.998493 Ca\n0.506440 0.504048 0.002970 Ca\n0.503619 0.002566 0.502109 Ca\n0.260248 0.240291 0.234755 O\n0.974980 0.004045 0.244882 O\n0.529418 0.021950 0.762593 O\n0.466458 0.722418 0.470415 O\n0.024789 0.763712 0.008931 O\n0.757493 0.519829 0.489011 O\n0.741842 0.732975 0.263940 O\n0.751382 0.504354 0.972738 O\n0.970366 0.232000 0.992708 O\n0.760592 0.227216 0.257728 O\n0.501284 0.741885 0.977979 O\n0.770077 0.030082 0.525863 O\n0.528222 0.272655 0.528061 O\n0.238559 0.976534 0.479669 O\n0.029320 0.000560 0.754963 O\n0.261297 0.264406 0.743090 O\n0.262415 0.505286 0.027343 O\n0.235981 0.763884 0.743789 O\n0.483671 0.255653 0.012437 O\n0.998863 0.476088 0.738934 O\n0.245435 0.482905 0.506126 O\n0.004782 0.525391 0.261560 O\n0.733791 0.756192 0.761386 O\n0.470584 0.979443 0.238810 O\n",
"nsites": 40,
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"elements": [
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"density": 2.62521308091353,
"density_atomic": 0.06168117277357253,
"volume": 648.496100209335,
"volume_molar": 9.763336994429205,
"formula_full": "Ca16 O24",
"formula_reduced": "Ca2O3",
"formula_anonymous": "A2B3",
"energy": -248.12615718,
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"updated_at": "2021-11-28T01:38:41.055000Z",
"spacegroup": 1
},
{
"id": "mp-1174523",
"created_at": "2022-09-04T14:48:15.227388Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.883391 0.000000 0.000000\n-1.493388 6.349194 0.000000\n-2.940029 -1.475003 5.734233\nLi Mn Co O\n7 2 3 12\ndirect\n0.242355 0.173475 0.663600 Li\n0.757645 0.826525 0.336400 Li\n0.246520 0.499101 0.995122 Li\n0.756193 0.175584 0.664034 Li\n0.243807 0.824416 0.335966 Li\n0.753480 0.500899 0.004878 Li\n0.000000 0.500000 0.500000 Li\n0.997978 0.832596 0.828943 Mn\n0.002022 0.167404 0.171057 Mn\n0.500000 0.500000 0.500000 Co\n0.484527 0.820779 0.823445 Co\n0.515473 0.179221 0.176555 Co\n0.353147 0.845775 0.064438 O\n0.866177 0.521642 0.745527 O\n0.358244 0.169372 0.402556 O\n0.883200 0.848129 0.069990 O\n0.390847 0.517428 0.752372 O\n0.873102 0.159647 0.390427 O\n0.133823 0.478358 0.254473 O\n0.646853 0.154225 0.935562 O\n0.126898 0.840353 0.609573 O\n0.609153 0.482572 0.247628 O\n0.116800 0.151871 0.930010 O\n0.641756 0.830628 0.597444 O\n",
"nsites": 24,
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],
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"density": 4.087413273141226,
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"volume": 214.20107432478576,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -157.77996942,
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{
"id": "mp-755114",
"created_at": "2022-09-04T14:48:15.251001Z",
"structure_string": "Fe6 O1 F11\n1.0\n3.405585 4.719521 0.000000\n-3.405585 4.719521 0.000000\n0.000000 2.770207 7.079620\nFe O F\n6 1 11\ndirect\n0.659597 0.642015 0.847269 Fe\n0.335234 0.326357 0.668934 Fe\n0.673643 0.664766 0.331066 Fe\n0.357985 0.340403 0.152731 Fe\n0.002282 0.997718 0.500000 Fe\n0.978835 0.021165 0.000000 Fe\n0.690798 0.309202 0.000000 O\n0.631286 0.016267 0.674868 F\n0.983733 0.368714 0.325132 F\n0.905393 0.895280 0.305132 F\n0.236488 0.238626 0.969171 F\n0.563462 0.569797 0.633338 F\n0.761374 0.763512 0.030829 F\n0.430203 0.436538 0.366662 F\n0.104720 0.094607 0.694868 F\n0.375827 0.976807 0.326396 F\n0.023193 0.624173 0.673604 F\n0.285948 0.714052 0.000000 F\n",
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"density": 4.086464512901977,
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"formula_full": "Fe6 O1 F11",
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{
"id": "mp-752698",
"created_at": "2022-09-04T14:48:14.026578Z",
"structure_string": "Li4 Cr2 Cu2 P4 O16\n1.0\n6.128475 0.000000 0.000000\n0.000000 4.766633 0.000000\n0.000000 0.003057 10.186986\nLi Cr Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.481310 0.219903 Cr\n0.750000 0.518690 0.780097 Cr\n0.750000 0.958057 0.283455 Cu\n0.250000 0.041943 0.716545 Cu\n0.750000 0.422588 0.092059 P\n0.250000 0.914511 0.403821 P\n0.750000 0.085489 0.596179 P\n0.250000 0.577412 0.907941 P\n0.250000 0.705457 0.050657 O\n0.750000 0.743644 0.092386 O\n0.955902 0.292485 0.159724 O\n0.544098 0.292485 0.159724 O\n0.448164 0.772958 0.331414 O\n0.051836 0.772958 0.331414 O\n0.250000 0.238605 0.395742 O\n0.750000 0.196065 0.453893 O\n0.250000 0.803935 0.546107 O\n0.750000 0.761395 0.604258 O\n0.948164 0.227042 0.668586 O\n0.551836 0.227042 0.668586 O\n0.455902 0.707515 0.840276 O\n0.044098 0.707515 0.840276 O\n0.250000 0.256356 0.907614 O\n0.750000 0.294543 0.949343 O\n",
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"formula_full": "Li4 Cr2 Cu2 P4 O16",
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{
"id": "mp-1103721",
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"structure_string": "Eu4 Zn6 Ge2\n1.0\n0.000000 4.573931 7.881407\n3.799876 0.000000 7.881407\n3.799876 4.573931 0.000000\nEu Zn Ge\n4 6 2\ndirect\n0.758498 0.241502 0.241502 Eu\n0.241502 0.758498 0.758498 Eu\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.250000 Eu\n0.336047 0.830435 0.169565 Zn\n0.830435 0.336047 0.663953 Zn\n0.167368 0.167368 0.832632 Zn\n0.832632 0.832632 0.167368 Zn\n0.169565 0.663953 0.336047 Zn\n0.663953 0.169565 0.830435 Zn\n0.664433 0.664433 0.335567 Ge\n0.335567 0.335567 0.664433 Ge\n",
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{
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"structure_string": "Mg6 Al1 Co1 O8\n1.0\n8.566956 0.000000 0.000000\n0.000000 4.218977 0.000000\n0.000000 0.000000 4.218977\nMg Al Co O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.243370 0.000000 0.500000 Mg\n0.756630 0.000000 0.500000 Mg\n0.243370 0.500000 0.000000 Mg\n0.756630 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Co\n0.224455 0.000000 0.000000 O\n0.775545 0.000000 0.000000 O\n0.264157 0.500000 0.500000 O\n0.735843 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
"id": "mp-1246769",
"created_at": "2022-09-04T14:48:15.292866Z",
"structure_string": "Mg2 Mn2 Mo2 S8\n1.0\n6.440301 0.000976 3.720096\n2.135811 6.010784 3.740695\n0.025771 0.043462 7.395592\nMg Mn Mo S\n2 2 2 8\ndirect\n0.880097 0.869825 0.869880 Mg\n0.119925 0.130162 0.130112 Mg\n0.500027 0.499982 0.999999 Mn\n0.499920 0.000030 0.500027 Mn\n0.500013 0.499996 0.499996 Mo\n0.999997 0.500001 0.500000 Mo\n0.739704 0.736772 0.736803 S\n0.257093 0.264522 0.721249 S\n0.257122 0.721226 0.264496 S\n0.713262 0.263258 0.263202 S\n0.742881 0.278762 0.735499 S\n0.286748 0.736747 0.736778 S\n0.260305 0.263222 0.263200 S\n0.742910 0.735489 0.278759 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Mo",
"S"
],
"chemical_system": "Mg-Mn-Mo-S",
"density": 3.5360010915715687,
"density_atomic": 0.049122916677235236,
"volume": 284.9993637793894,
"volume_molar": 12.25933060849949,
"formula_full": "Mg2 Mn2 Mo2 S8",
"formula_reduced": "MgMnMoS4",
"formula_anonymous": "ABCD4",
"energy": -89.85363191,
"energy_per_atom": -6.418116565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.82963191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.982483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:09.624000Z",
"spacegroup": 74
},
{
"id": "mp-1522423",
"created_at": "2022-09-04T14:48:16.800525Z",
"structure_string": "Ba1 Ca1 Mn4 O12\n1.0\n5.417744 0.000000 -0.000000\n0.000000 5.417744 0.000000\n0.000000 -0.000000 7.634802\nBa Ca Mn O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ca\n-0.000000 0.500000 0.748833 Mn\n0.000000 0.500000 0.251167 Mn\n0.500000 0.000000 0.748833 Mn\n0.500000 -0.000000 0.251167 Mn\n0.240931 0.240931 0.737980 O\n0.240931 0.240931 0.262020 O\n0.759069 0.759069 0.737980 O\n0.759069 0.759069 0.262020 O\n0.759069 0.240931 0.737980 O\n0.759069 0.240931 0.262020 O\n0.240931 0.759069 0.737980 O\n0.240931 0.759069 0.262020 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ba-Ca-Mn-O",
"density": 4.3655626632799995,
"density_atomic": 0.08032260164911528,
"volume": 224.0963269420975,
"volume_molar": 7.497442359134953,
"formula_full": "Ba1 Ca1 Mn4 O12",
"formula_reduced": "BaCaMn4O12",
"formula_anonymous": "ABC4D12",
"energy": -130.21405816,
"energy_per_atom": -7.234114342222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.29805816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0236857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:06.189000Z",
"spacegroup": 123
}
]
}