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{
"id": "mp-36738",
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"structure_string": "Fe12 Co6 O24\n1.0\n3.019654 -5.230193 0.000000\n3.019654 5.230193 0.000000\n0.000000 0.000000 14.729464\nFe Co O\n12 6 24\ndirect\n0.666276 0.663746 0.876437 Fe\n0.166323 0.667308 0.999282 Fe\n0.336254 0.002530 0.209770 Fe\n0.667308 0.166323 0.000718 Fe\n0.833677 0.500984 0.334052 Fe\n0.997470 0.333724 0.543104 Fe\n0.332692 0.499016 0.332615 Fe\n0.663746 0.666276 0.123563 Fe\n0.499016 0.332692 0.667385 Fe\n0.333724 0.997470 0.456896 Fe\n0.500984 0.833677 0.665948 Fe\n0.002530 0.336254 0.790230 Fe\n0.329951 0.000000 0.833333 Co\n0.000000 0.329951 0.166667 Co\n0.833400 0.000000 0.333333 Co\n0.166600 0.166600 0.000000 Co\n0.670049 0.670049 0.500000 Co\n0.000000 0.833400 0.666667 Co\n0.012168 0.832986 0.920205 O\n0.498693 0.317053 0.919865 O\n0.338150 0.994781 0.077424 O\n0.492644 0.840326 0.922250 O\n0.840326 0.492644 0.077750 O\n0.682947 0.181640 0.253198 O\n0.994781 0.338150 0.922576 O\n0.832986 0.012168 0.079795 O\n0.159674 0.652318 0.255584 O\n0.005219 0.343369 0.410757 O\n0.317053 0.498693 0.080135 O\n0.167014 0.179183 0.253538 O\n0.501307 0.818360 0.413469 O\n0.347682 0.507356 0.588917 O\n0.507356 0.347682 0.411083 O\n0.661850 0.656631 0.255910 O\n0.820817 0.987832 0.586872 O\n0.656631 0.661850 0.744090 O\n0.987832 0.820817 0.413128 O\n0.818360 0.501307 0.586531 O\n0.179183 0.167014 0.746462 O\n0.343369 0.005219 0.589243 O\n0.181640 0.682947 0.746802 O\n0.652318 0.159674 0.744416 O\n",
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{
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"structure_string": "Cs4 Ga4 B4 P8 H4 O36\n1.0\n8.842982 0.000000 0.000000\n0.000000 9.493910 0.000000\n0.000000 2.446781 9.485678\nCs Ga B P H O\n4 4 4 8 4 36\ndirect\n0.613525 0.696134 0.445310 Cs\n0.113525 0.303866 0.054690 Cs\n0.386475 0.303866 0.554690 Cs\n0.886475 0.696134 0.945310 Cs\n0.156963 0.698986 0.571649 Ga\n0.656963 0.301014 0.928351 Ga\n0.843037 0.301014 0.428351 Ga\n0.343037 0.698986 0.071649 Ga\n0.465489 0.155201 0.196144 B\n0.965489 0.844799 0.303856 B\n0.534511 0.844799 0.803856 B\n0.034511 0.155201 0.696144 B\n0.072677 0.575163 0.299703 P\n0.572677 0.424837 0.200297 P\n0.927323 0.424837 0.700297 P\n0.427323 0.575163 0.799703 P\n0.271834 0.913907 0.284326 P\n0.771834 0.086093 0.215674 P\n0.728166 0.086093 0.715674 P\n0.228166 0.913907 0.784326 P\n0.939275 0.894364 0.499736 H\n0.439275 0.105636 0.000264 H\n0.060725 0.105636 0.500264 H\n0.560725 0.894364 0.999736 H\n0.100485 0.928623 0.239009 O\n0.600485 0.071377 0.260991 O\n0.899515 0.071377 0.760991 O\n0.399515 0.928623 0.739009 O\n0.165893 0.580772 0.430623 O\n0.665893 0.419228 0.069377 O\n0.834107 0.419228 0.569377 O\n0.334107 0.580772 0.930623 O\n0.950505 0.702338 0.271013 O\n0.450505 0.297662 0.228987 O\n0.049495 0.297662 0.728987 O\n0.549495 0.702338 0.771013 O\n0.326567 0.076390 0.249312 O\n0.826567 0.923610 0.250688 O\n0.673433 0.923610 0.750688 O\n0.173433 0.076390 0.749312 O\n0.287164 0.849291 0.442761 O\n0.787164 0.150709 0.057239 O\n0.712836 0.150709 0.557239 O\n0.212836 0.849291 0.942761 O\n0.170260 0.595742 0.166086 O\n0.670260 0.404258 0.333914 O\n0.829740 0.404258 0.833914 O\n0.329740 0.595742 0.666086 O\n0.989334 0.430751 0.311824 O\n0.489334 0.569249 0.188176 O\n0.010666 0.569249 0.688176 O\n0.510666 0.430751 0.811824 O\n0.366101 0.833481 0.196599 O\n0.866101 0.166519 0.303401 O\n0.633899 0.166519 0.803401 O\n0.133899 0.833481 0.696599 O\n0.970140 0.813817 0.461504 O\n0.470140 0.186183 0.038496 O\n0.029860 0.186183 0.538496 O\n0.529860 0.813817 0.961504 O\n",
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{
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"created_at": "2022-09-04T14:46:56.441294Z",
"structure_string": "Ca4 Lu8 O16\n1.0\n3.294064 0.000000 0.000000\n0.000000 9.782299 0.000000\n0.000000 0.000000 11.577235\nCa Lu O\n4 8 16\ndirect\n0.750000 0.254055 0.851278 Ca\n0.250000 0.745945 0.148722 Ca\n0.750000 0.754055 0.648722 Ca\n0.250000 0.245945 0.351278 Ca\n0.750000 0.920804 0.390066 Lu\n0.250000 0.079196 0.609934 Lu\n0.750000 0.420804 0.109934 Lu\n0.250000 0.579196 0.890066 Lu\n0.750000 0.925346 0.886126 Lu\n0.250000 0.074654 0.113874 Lu\n0.750000 0.425346 0.613874 Lu\n0.250000 0.574654 0.386126 Lu\n0.750000 0.710257 0.320471 O\n0.250000 0.289743 0.679529 O\n0.750000 0.210257 0.179529 O\n0.250000 0.789743 0.820471 O\n0.750000 0.628098 0.022865 O\n0.250000 0.371902 0.977135 O\n0.750000 0.128098 0.477135 O\n0.250000 0.871902 0.522865 O\n0.750000 0.017393 0.715776 O\n0.250000 0.982607 0.284224 O\n0.750000 0.517393 0.784224 O\n0.250000 0.482607 0.215776 O\n0.750000 0.921150 0.077920 O\n0.250000 0.078850 0.922080 O\n0.750000 0.421150 0.422080 O\n0.250000 0.578850 0.577920 O\n",
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"formula_full": "Ca4 Lu8 O16",
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{
"id": "mp-1224833",
"created_at": "2022-09-04T14:46:56.444893Z",
"structure_string": "Gd4 Mn2 Co2 O12\n1.0\n5.681333 0.000000 0.000000\n0.000000 5.325645 0.000000\n0.000000 5.284244 7.511733\nGd Mn Co O\n4 2 2 12\ndirect\n0.428639 0.768306 0.749878 Gd\n0.928639 0.231694 0.750122 Gd\n0.571361 0.231694 0.250122 Gd\n0.071361 0.768306 0.249878 Gd\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.031346 0.645886 0.752821 O\n0.531346 0.354114 0.747179 O\n0.968654 0.354114 0.247179 O\n0.468654 0.645886 0.252821 O\n0.182612 0.841996 0.950552 O\n0.682612 0.158004 0.549448 O\n0.790987 0.738350 0.446723 O\n0.290987 0.261650 0.053277 O\n0.817388 0.158004 0.049448 O\n0.317388 0.841996 0.450552 O\n0.209013 0.261650 0.553277 O\n0.709013 0.738350 0.946723 O\n",
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"formula_full": "Gd4 Mn2 Co2 O12",
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{
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"structure_string": "Cu4 Pb8 Br8 O8\n1.0\n7.784419 0.105461 0.000000\n0.105461 7.784419 0.000000\n0.000000 0.000000 12.330935\nCu Pb Br O\n4 8 8 8\ndirect\n0.125000 0.625000 0.417490 Cu\n0.625000 0.125000 0.417490 Cu\n0.375000 0.875000 0.582510 Cu\n0.875000 0.375000 0.582510 Cu\n0.375000 0.375000 0.101748 Pb\n0.375000 0.875000 0.102473 Pb\n0.875000 0.375000 0.102473 Pb\n0.875000 0.875000 0.101748 Pb\n0.125000 0.125000 0.898252 Pb\n0.125000 0.625000 0.897527 Pb\n0.625000 0.125000 0.897527 Pb\n0.625000 0.625000 0.898252 Pb\n0.375000 0.375000 0.377707 Br\n0.375000 0.875000 0.388545 Br\n0.875000 0.375000 0.388545 Br\n0.875000 0.875000 0.377707 Br\n0.125000 0.125000 0.622293 Br\n0.125000 0.625000 0.611455 Br\n0.625000 0.125000 0.611455 Br\n0.625000 0.625000 0.622293 Br\n0.374986 0.125014 0.000000 O\n0.375014 0.624986 0.000000 O\n0.875014 0.124986 0.000000 O\n0.874986 0.625014 0.000000 O\n0.125014 0.374986 0.000000 O\n0.124986 0.875014 0.000000 O\n0.624986 0.375014 0.000000 O\n0.625014 0.874986 0.000000 O\n",
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{
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"structure_string": "U6 Te8\n1.0\n-4.641097 4.641097 4.641097\n4.641097 -4.641097 4.641097\n4.641097 4.641097 -4.641097\nU Te\n6 8\ndirect\n0.250000 0.125000 0.875000 U\n0.125000 0.875000 0.250000 U\n0.750000 0.375000 0.625000 U\n0.875000 0.250000 0.125000 U\n0.625000 0.750000 0.375000 U\n0.375000 0.625000 0.750000 U\n0.500000 0.000000 0.655287 Te\n0.000000 0.655287 0.500000 Te\n0.655287 0.500000 0.000000 Te\n0.000000 0.155287 0.500000 Te\n0.844713 0.844713 0.844713 Te\n0.344713 0.344713 0.344713 Te\n0.155287 0.500000 0.000000 Te\n0.500000 0.000000 0.155287 Te\n",
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{
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"structure_string": "Mg6 Nb1 Cr1 O8\n1.0\n8.894806 0.000000 0.000000\n-0.000000 4.293130 0.000000\n0.000000 0.000000 4.293130\nMg Nb Cr O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260180 -0.000000 0.500000 Mg\n0.739820 0.000000 0.500000 Mg\n0.260180 0.500000 -0.000000 Mg\n0.739820 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Nb\n0.000000 0.500000 0.500000 Cr\n0.260652 -0.000000 0.000000 O\n0.739348 0.000000 -0.000000 O\n0.266479 0.500000 0.500000 O\n0.733521 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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{
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"structure_string": "Ba2 Ca2 La2 Bi2 O12\n1.0\n6.084874 0.004638 0.025000\n0.011336 6.221848 -0.030327\n0.046123 -0.032226 8.743857\nBa Ca La Bi O\n2 2 2 2 12\ndirect\n0.992515 0.042276 0.250605 Ba\n0.007485 0.957724 0.749395 Ba\n0.511015 0.547001 0.252767 Ca\n0.488985 0.452999 0.747233 Ca\n0.500000 0.000000 0.000000 La\n-0.000000 0.500000 0.500000 La\n-0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.190223 0.217880 0.950952 O\n0.322001 0.709600 0.561705 O\n0.809777 0.782120 0.049048 O\n0.677999 0.290400 0.438295 O\n0.285921 0.684045 0.930862 O\n0.216531 0.196395 0.541143 O\n0.714079 0.315955 0.069138 O\n0.783469 0.803605 0.458857 O\n0.421384 0.931779 0.263666 O\n0.126321 0.483709 0.233535 O\n0.578616 0.068221 0.736334 O\n0.873679 0.516291 0.766465 O\n",
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"updated_at": "2021-11-28T01:37:51.294000Z",
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},
{
"id": "mp-620029",
"created_at": "2022-09-04T14:46:56.456842Z",
"structure_string": "Mo12 Cl24\n1.0\n5.777762 -7.400868 0.000000\n5.777762 7.400868 0.000000\n0.000000 0.000000 11.564257\nMo Cl\n12 24\ndirect\n0.374238 0.625762 0.500000 Mo\n0.353782 0.353782 0.566035 Mo\n0.646218 0.646218 0.433965 Mo\n0.146218 0.146218 0.066035 Mo\n0.933898 0.933898 0.146122 Mo\n0.125762 0.874238 0.000000 Mo\n0.566102 0.566102 0.646122 Mo\n0.066102 0.066102 0.853878 Mo\n0.853782 0.853782 0.933965 Mo\n0.874238 0.125762 0.000000 Mo\n0.433898 0.433898 0.353878 Mo\n0.625762 0.374238 0.500000 Mo\n0.958536 0.195505 0.201328 Cl\n0.416978 0.180031 0.423140 Cl\n0.319969 0.083022 0.923140 Cl\n0.347582 0.347582 0.152564 Cl\n0.195505 0.958536 0.201328 Cl\n0.083022 0.319969 0.923140 Cl\n0.804495 0.041464 0.798672 Cl\n0.287121 0.712879 0.000000 Cl\n0.652418 0.652418 0.847436 Cl\n0.787121 0.212879 0.500000 Cl\n0.847582 0.847582 0.347436 Cl\n0.458536 0.695505 0.298672 Cl\n0.583022 0.819969 0.576860 Cl\n0.180031 0.416978 0.423140 Cl\n0.916978 0.680031 0.076860 Cl\n0.819969 0.583022 0.576860 Cl\n0.304495 0.541464 0.701328 Cl\n0.041464 0.804495 0.798672 Cl\n0.712879 0.287121 0.000000 Cl\n0.680031 0.916978 0.076860 Cl\n0.212879 0.787121 0.500000 Cl\n0.152418 0.152418 0.652564 Cl\n0.541464 0.304495 0.701328 Cl\n0.695505 0.458536 0.298672 Cl\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Cl-Mo",
"density": 3.36167795242896,
"density_atomic": 0.036400928688092936,
"volume": 988.9857566127405,
"volume_molar": 16.543920655436178,
"formula_full": "Mo12 Cl24",
"formula_reduced": "MoCl2",
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"updated_at": "2021-11-28T01:37:50.948000Z",
"spacegroup": 64
},
{
"id": "mp-1187491",
"created_at": "2022-09-04T14:46:56.459190Z",
"structure_string": "Ti1 Zn2 Pd1\n1.0\n0.000000 3.093472 3.093472\n3.093472 0.000000 3.093472\n3.093472 3.093472 0.000000\nTi Zn Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Pd\n",
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],
"chemical_system": "Pd-Ti-Zn",
"density": 7.996231653122465,
"density_atomic": 0.06756027790647251,
"volume": 59.20638759860379,
"volume_molar": 8.91373000024776,
"formula_full": "Ti1 Zn2 Pd1",
"formula_reduced": "TiZn2Pd",
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"energy_uncorrected": -17.10358127,
"band_gap": 0.0,
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"total_magnetization": 0.0001083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.084000Z",
"spacegroup": 225
},
{
"id": "mp-24410",
"created_at": "2022-09-04T14:46:56.462528Z",
"structure_string": "Co1 H4 Br2 O2\n1.0\n3.783064 -0.052621 -0.459354\n-0.787737 5.825283 -0.683537\n-0.065608 0.129390 5.916133\nCo H Br O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.855621 0.210937 0.614405 H\n0.144379 0.385596 0.789062 H\n0.855620 0.614404 0.210938 H\n0.144381 0.789063 0.385595 H\n0.408741 0.762775 0.762774 Br\n0.591258 0.237225 0.237226 Br\n0.999999 0.767926 0.232074 O\n0.000000 0.232074 0.767926 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Br-Co-H-O",
"density": 3.2459424211941252,
"density_atomic": 0.06905306261063866,
"volume": 130.33455229563438,
"volume_molar": 8.721033553509905,
"formula_full": "Co1 H4 Br2 O2",
"formula_reduced": "CoH4(BrO)2",
"formula_anonymous": "AB2C2D4",
"energy": -42.90308393,
"energy_per_atom": -4.767009325555556,
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"updated_at": "2021-11-28T01:37:52.096000Z",
"spacegroup": 12
}
]
}