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{
"id": "mp-1021372",
"created_at": "2022-09-04T14:42:52.781012Z",
"structure_string": "Mg12 Sn2 Bi2\n1.0\n5.327455 0.000000 0.000000\n0.000000 6.218173 0.000000\n0.000000 0.000000 11.831780\nMg Sn Bi\n12 2 2\ndirect\n0.000000 0.245452 0.085163 Mg\n0.000000 0.754548 0.085163 Mg\n0.000000 0.000000 0.328415 Mg\n0.500000 0.749743 0.413074 Mg\n0.500000 0.250257 0.413074 Mg\n0.500000 0.000000 0.172375 Mg\n0.000000 0.745452 0.585163 Mg\n0.000000 0.254548 0.585163 Mg\n0.000000 0.500000 0.828415 Mg\n0.500000 0.249743 0.913074 Mg\n0.500000 0.750257 0.913074 Mg\n0.500000 0.500000 0.672375 Mg\n0.000000 0.500000 0.356954 Sn\n0.000000 0.000000 0.856954 Sn\n0.500000 0.500000 0.145782 Bi\n0.500000 0.000000 0.645782 Bi\n",
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{
"id": "mp-731882",
"created_at": "2022-09-04T14:42:52.707449Z",
"structure_string": "Sn4 Cl12 O16\n1.0\n6.364992 0.000000 0.000000\n0.000000 9.706005 0.000000\n0.000000 8.525260 13.644080\nSn Cl O\n4 12 16\ndirect\n0.520560 0.832046 0.482170 Sn\n0.979440 0.832046 0.982170 Sn\n0.479440 0.167954 0.517830 Sn\n0.020560 0.167954 0.017830 Sn\n0.378426 0.938185 0.325980 Cl\n0.121574 0.938185 0.825980 Cl\n0.621574 0.061815 0.674020 Cl\n0.878426 0.061815 0.174020 Cl\n0.862239 0.737080 0.485271 Cl\n0.637761 0.737080 0.985271 Cl\n0.137761 0.262920 0.514729 Cl\n0.362239 0.262920 0.014729 Cl\n0.359771 0.576303 0.586060 Cl\n0.140229 0.576303 0.086060 Cl\n0.640229 0.423697 0.413940 Cl\n0.859771 0.423697 0.913940 Cl\n0.662182 0.042352 0.469674 O\n0.837818 0.042352 0.969674 O\n0.337818 0.957648 0.530326 O\n0.162182 0.957648 0.030326 O\n0.546519 0.709674 0.703780 O\n0.953481 0.709674 0.203780 O\n0.453481 0.290326 0.296220 O\n0.046519 0.290326 0.796220 O\n0.797378 0.260447 0.299580 O\n0.702622 0.260447 0.799580 O\n0.202622 0.739553 0.700420 O\n0.297378 0.739553 0.200420 O\n0.626851 0.316333 0.249632 O\n0.873149 0.316333 0.749632 O\n0.373149 0.683667 0.750368 O\n0.126851 0.683667 0.250368 O\n",
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"volume": 842.9127634419764,
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"formula_full": "Sn4 Cl12 O16",
"formula_reduced": "SnCl3O4",
"formula_anonymous": "AB3C4",
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},
{
"id": "mp-1209276",
"created_at": "2022-09-04T14:42:52.836487Z",
"structure_string": "Rb2 Pr2 W4 O16\n1.0\n5.474377 5.513856 0.000000\n-5.474377 5.513856 0.000000\n0.000000 4.880955 5.843911\nRb Pr W O\n2 2 4 16\ndirect\n0.199670 0.800330 0.750000 Rb\n0.800330 0.199670 0.250000 Rb\n0.775793 0.224207 0.750000 Pr\n0.224207 0.775793 0.250000 Pr\n0.695727 0.686643 0.777801 W\n0.304273 0.313357 0.222199 W\n0.313357 0.304273 0.722199 W\n0.686643 0.695727 0.277801 W\n0.620861 0.749967 0.560116 O\n0.379139 0.250033 0.439884 O\n0.250033 0.379139 0.939884 O\n0.749967 0.620861 0.060116 O\n0.383003 0.071847 0.865524 O\n0.616997 0.928153 0.134476 O\n0.928153 0.616997 0.634476 O\n0.071847 0.383003 0.365524 O\n0.584226 0.371554 0.972774 O\n0.415774 0.628446 0.027226 O\n0.628446 0.415774 0.527226 O\n0.371554 0.584226 0.472774 O\n0.786005 0.944593 0.691778 O\n0.213995 0.055407 0.308222 O\n0.055407 0.213995 0.808222 O\n0.944593 0.786005 0.191778 O\n",
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"spacegroup": 15
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{
"id": "mp-866475",
"created_at": "2022-09-04T14:42:52.880665Z",
"structure_string": "Ca6 Sn4 S14\n1.0\n3.876763 0.000000 0.000000\n0.000000 11.342477 0.000000\n0.000000 0.000000 12.550142\nCa Sn S\n6 4 14\ndirect\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.109810 0.146994 Ca\n0.000000 0.890190 0.853006 Ca\n0.000000 0.609810 0.353006 Ca\n0.000000 0.390190 0.646994 Ca\n0.500000 0.221582 0.890833 Sn\n0.500000 0.778418 0.109167 Sn\n0.500000 0.721582 0.609167 Sn\n0.500000 0.278418 0.390833 Sn\n0.000000 0.145953 0.789784 S\n0.000000 0.854047 0.210216 S\n0.000000 0.645953 0.710216 S\n0.000000 0.354047 0.289784 S\n0.500000 0.201962 0.568956 S\n0.500000 0.798038 0.431044 S\n0.500000 0.701962 0.931044 S\n0.500000 0.298038 0.068956 S\n0.500000 0.424622 0.818495 S\n0.500000 0.575378 0.181505 S\n0.500000 0.924622 0.681505 S\n0.500000 0.075378 0.318495 S\n0.500000 0.500000 0.500000 S\n0.500000 0.000000 0.000000 S\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Ca-S-Sn",
"density": 3.503140922266977,
"density_atomic": 0.043489602964321306,
"volume": 551.8560383199981,
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"formula_full": "Ca6 Sn4 S14",
"formula_reduced": "Ca3Sn2S7",
"formula_anonymous": "A2B3C7",
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"spacegroup": 55
},
{
"id": "mp-1013702",
"created_at": "2022-09-04T14:42:52.920530Z",
"structure_string": "Ca3 Bi1 P1\n1.0\n5.820000 0.000000 0.000000\n0.000000 5.820000 0.000000\n0.000000 0.000000 5.820000\nCa Bi P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 P\n",
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"density": 3.0339580993485185,
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"volume": 197.13736800000004,
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"spacegroup": 221
},
{
"id": "mp-1022532",
"created_at": "2022-09-04T14:42:52.961083Z",
"structure_string": "Mg12 Zr2 V2\n1.0\n4.952132 0.000000 0.000000\n0.000000 6.276684 0.000000\n0.000000 0.000000 11.032255\nMg Zr V\n12 2 2\ndirect\n0.000000 0.741611 0.079318 Mg\n0.000000 0.258389 0.079318 Mg\n0.000000 0.000000 0.335301 Mg\n0.500000 0.254100 0.419214 Mg\n0.500000 0.745900 0.419214 Mg\n0.500000 0.000000 0.167691 Mg\n0.000000 0.241611 0.579318 Mg\n0.000000 0.758389 0.579318 Mg\n0.000000 0.500000 0.835301 Mg\n0.500000 0.754100 0.919214 Mg\n0.500000 0.245900 0.919214 Mg\n0.500000 0.500000 0.667691 Mg\n0.000000 0.500000 0.318689 Zr\n0.000000 0.000000 0.818689 Zr\n0.500000 0.500000 0.181254 V\n0.500000 0.000000 0.681254 V\n",
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"elements": [
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"density": 2.7891895307736485,
"density_atomic": 0.04665876228327709,
"volume": 342.9152257160182,
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"formula_full": "Mg12 Zr2 V2",
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{
"id": "mp-1217486",
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"structure_string": "Tb2 Mn2 Fe2\n1.0\n-2.543810 2.605091 3.632961\n2.543810 -2.605091 3.632961\n2.543810 2.605091 -3.632961\nTb Mn Fe\n2 2 2\ndirect\n0.126522 0.876522 0.250000 Tb\n0.873478 0.123478 0.750000 Tb\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n",
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{
"id": "mp-974748",
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"structure_string": "Rb3 Tm1\n1.0\n0.000000 5.091636 5.091636\n5.091636 0.000000 5.091636\n5.091636 5.091636 0.000000\nRb Tm\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tm\n",
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{
"id": "mp-656850",
"created_at": "2022-09-04T14:42:52.787049Z",
"structure_string": "Ti4 O14\n1.0\n5.986947 0.000000 0.000000\n2.938567 5.312581 0.000000\n0.342547 0.483109 10.872632\nTi O\n4 14\ndirect\n0.663809 0.683404 0.327915 Ti\n0.667457 0.658566 0.663358 Ti\n0.332543 0.341434 0.336642 Ti\n0.336191 0.316596 0.672085 Ti\n0.527560 0.460155 0.716284 O\n0.657595 0.676281 0.999328 O\n0.426037 0.759122 0.034293 O\n0.479129 0.979904 0.713667 O\n0.664152 0.670571 0.495505 O\n0.999304 0.517919 0.713117 O\n0.805443 0.712520 0.069100 O\n0.194557 0.287480 0.930900 O\n0.000696 0.482081 0.286883 O\n0.335848 0.329429 0.504495 O\n0.520871 0.020096 0.286333 O\n0.573963 0.240878 0.965707 O\n0.342405 0.323719 0.000672 O\n0.472440 0.539845 0.283716 O\n",
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{
"id": "mp-1218519",
"created_at": "2022-09-04T14:42:53.605321Z",
"structure_string": "Sr3 Ti2 Mn2 Bi1 O12\n1.0\n9.159973 -2.776263 0.000000\n9.159973 2.776263 0.000000\n8.318526 0.000000 4.734436\nSr Ti Mn Bi O\n3 2 2 1 12\ndirect\n0.748737 0.748737 0.748737 Sr\n0.500000 0.500000 0.500000 Sr\n0.251263 0.251263 0.251263 Sr\n0.124585 0.124585 0.124585 Ti\n0.875415 0.875415 0.875415 Ti\n0.625296 0.625296 0.625296 Mn\n0.374704 0.374704 0.374704 Mn\n0.000000 0.000000 0.000000 Bi\n0.246429 0.752876 0.246429 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.753571 0.247124 0.753571 O\n0.500000 0.500000 0.000000 O\n0.753571 0.753571 0.247124 O\n0.246429 0.246429 0.752876 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.247124 0.753571 0.753571 O\n0.752876 0.246429 0.246429 O\n0.500000 0.000000 0.000000 O\n",
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{
"id": "mp-753856",
"created_at": "2022-09-04T14:42:52.842287Z",
"structure_string": "Hf4 Fe4 O12\n1.0\n5.427722 0.000000 0.000000\n0.000000 5.511527 0.000000\n0.000000 0.000000 7.875288\nHf Fe O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.990932 0.462914 0.750000 Fe\n0.509068 0.962914 0.750000 Fe\n0.490932 0.037086 0.250000 Fe\n0.009068 0.537086 0.250000 Fe\n0.118154 0.921904 0.250000 O\n0.170238 0.674583 0.565172 O\n0.170238 0.674583 0.934828 O\n0.329762 0.174583 0.565172 O\n0.329762 0.174583 0.934828 O\n0.381846 0.421904 0.250000 O\n0.618154 0.578096 0.750000 O\n0.670238 0.825417 0.065172 O\n0.670238 0.825417 0.434828 O\n0.829762 0.325417 0.065172 O\n0.829762 0.325417 0.434828 O\n0.881846 0.078096 0.750000 O\n",
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"band_gap": 2.9099000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.011315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.278000Z",
"spacegroup": 62
},
{
"id": "mp-1023211",
"created_at": "2022-09-04T14:42:53.267136Z",
"structure_string": "Ca2 La2 Mg12\n1.0\n5.352721 0.000000 0.000000\n0.000000 7.316394 0.000000\n0.000000 0.000000 11.371870\nCa La Mg\n2 2 12\ndirect\n0.500000 0.000000 0.161867 Ca\n0.500000 0.500000 0.661867 Ca\n0.500000 0.000000 0.655044 La\n0.500000 0.500000 0.155044 La\n0.500000 0.256740 0.415518 Mg\n0.500000 0.743260 0.415518 Mg\n0.000000 0.251030 0.581118 Mg\n0.000000 0.748970 0.581118 Mg\n0.000000 0.000000 0.347173 Mg\n0.000000 0.000000 0.842640 Mg\n0.500000 0.756740 0.915518 Mg\n0.500000 0.243260 0.915518 Mg\n0.000000 0.751030 0.081118 Mg\n0.000000 0.248970 0.081118 Mg\n0.000000 0.500000 0.847173 Mg\n0.000000 0.500000 0.342640 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"La",
"Mg"
],
"chemical_system": "Ca-La-Mg",
"density": 2.4221974678285436,
"density_atomic": 0.03592662362141558,
"volume": 445.35217582936247,
"volume_molar": 16.762334316354316,
"formula_full": "Ca2 La2 Mg12",
"formula_reduced": "CaLaMg6",
"formula_anonymous": "ABC6",
"energy": -32.69258976,
"energy_per_atom": -2.04328686,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.69258976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.429000Z",
"spacegroup": 38
}
]
}