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{
"id": "mp-1214586",
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{
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{
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{
"id": "mp-1173223",
"created_at": "2022-09-04T14:45:09.817916Z",
"structure_string": "Sr6 Y4 Fe2 Cu6 Bi2 O24\n1.0\n5.772165 0.000000 0.000000\n0.000000 10.615526 0.000000\n0.000000 5.303266 10.514042\nSr Y Fe Cu Bi O\n6 4 2 6 2 24\ndirect\n0.750000 0.481354 0.414047 Sr\n0.250000 0.518646 0.585953 Sr\n0.250000 0.412222 0.200654 Sr\n0.250000 0.076056 0.753392 Sr\n0.750000 0.923944 0.246608 Sr\n0.750000 0.587778 0.799346 Sr\n0.750000 0.705463 0.025339 Y\n0.250000 0.734064 0.269257 Y\n0.250000 0.294537 0.974661 Y\n0.750000 0.265936 0.730743 Y\n0.750000 0.308430 0.226756 Fe\n0.250000 0.691570 0.773244 Fe\n0.250000 0.003602 0.042152 Cu\n0.250000 0.762726 0.987713 Cu\n0.250000 0.276077 0.477342 Cu\n0.750000 0.723923 0.522658 Cu\n0.750000 0.237274 0.012287 Cu\n0.750000 0.996398 0.957848 Cu\n0.250000 0.905957 0.480001 Bi\n0.750000 0.094043 0.519999 Bi\n0.750000 0.961382 0.425517 O\n0.750000 0.503598 0.187306 O\n0.021209 0.291886 0.594671 O\n0.750000 0.033650 0.783405 O\n0.974188 0.302378 0.100129 O\n0.987190 0.174555 0.922174 O\n0.982701 0.245629 0.368169 O\n0.017299 0.754371 0.631831 O\n0.250000 0.499450 0.354984 O\n0.012810 0.825445 0.077826 O\n0.025812 0.697622 0.899871 O\n0.250000 0.966350 0.216595 O\n0.978791 0.708114 0.405329 O\n0.482701 0.754371 0.631831 O\n0.250000 0.496402 0.812694 O\n0.487190 0.825445 0.077826 O\n0.474188 0.697622 0.899871 O\n0.250000 0.038618 0.574483 O\n0.521209 0.708114 0.405329 O\n0.478791 0.291886 0.594671 O\n0.525812 0.302378 0.100129 O\n0.512810 0.174555 0.922174 O\n0.517299 0.245629 0.368169 O\n0.750000 0.500550 0.645016 O\n",
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"formula_full": "Sr6 Y4 Fe2 Cu6 Bi2 O24",
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{
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"created_at": "2022-09-04T14:45:09.929190Z",
"structure_string": "Rb2 Na1 Dy1 Cl6\n1.0\n0.000000 5.397172 5.397172\n5.397172 0.000000 5.397172\n5.397172 5.397172 0.000000\nRb Na Dy Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Dy\n0.756039 0.243961 0.243961 Cl\n0.243961 0.243961 0.756039 Cl\n0.243961 0.756039 0.756039 Cl\n0.243961 0.756039 0.243961 Cl\n0.756039 0.243961 0.756039 Cl\n0.756039 0.756039 0.243961 Cl\n",
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{
"id": "mp-1032018",
"created_at": "2022-09-04T14:45:09.972659Z",
"structure_string": "Mg6 Nb1 Co1 O8\n1.0\n8.833598 0.000000 0.000000\n0.000000 4.282996 0.000000\n0.000000 0.000000 4.282996\nMg Nb Co O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.232746 0.000000 0.500000 Mg\n0.767254 0.000000 0.500000 Mg\n0.232746 0.500000 0.000000 Mg\n0.767254 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.000000 Co\n0.255100 0.000000 0.000000 O\n0.744900 0.000000 0.000000 O\n0.252391 0.500000 0.500000 O\n0.747609 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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{
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"structure_string": "Sm8 Mo8 O28\n1.0\n6.213953 -0.000062 4.395641\n0.192308 7.238306 12.919281\n0.191870 0.000542 12.918538\nSm Mo O\n8 8 28\ndirect\n0.503944 0.000066 0.504283 Sm\n0.989209 0.500257 0.503921 Sm\n0.502068 0.249583 0.500801 Sm\n0.497829 0.500177 0.497115 Sm\n0.008950 0.000231 0.497152 Sm\n0.500304 0.249742 0.000262 Sm\n0.499975 0.751320 0.498407 Sm\n0.500089 0.748377 0.001894 Sm\n0.005265 0.000429 0.981269 Mo\n0.999218 0.250009 0.999713 Mo\n0.997086 0.500405 0.017180 Mo\n0.468396 0.000836 0.016778 Mo\n0.005037 0.252074 0.496453 Mo\n0.001250 0.750656 0.999075 Mo\n0.530984 0.500792 0.981110 Mo\n0.999758 0.751139 0.498315 Mo\n0.150810 0.000824 0.137589 O\n0.105015 0.297519 0.083331 O\n0.628710 0.000383 0.097887 O\n0.938434 0.002807 0.854698 O\n0.365769 0.296123 0.325657 O\n0.122495 0.251300 0.619506 O\n0.117684 0.749670 0.120703 O\n0.639612 0.249305 0.121645 O\n0.894209 0.000167 0.368863 O\n0.675540 0.497004 0.101823 O\n0.110111 0.500226 0.628348 O\n0.357311 0.249161 0.882831 O\n0.357193 0.751627 0.379715 O\n0.106359 0.703417 0.676633 O\n0.883095 0.251954 0.379859 O\n0.635928 0.796857 0.083432 O\n0.632303 0.202884 0.677885 O\n0.076165 0.502802 0.134214 O\n0.869676 0.498508 0.369825 O\n0.377712 0.500300 0.896495 O\n0.134305 0.998412 0.629641 O\n0.368985 0.703398 0.917940 O\n0.890476 0.203919 0.917913 O\n0.891743 0.797006 0.324062 O\n0.639403 0.751550 0.618766 O\n0.846645 0.500785 0.857298 O\n0.328620 0.997027 0.901044 O\n0.878486 0.748800 0.882642 O\n",
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{
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"structure_string": "Cs1 Mg14 Sb1 O16\n1.0\n8.893764 0.000000 0.000000\n0.000000 8.893764 -0.000000\n0.000000 0.000000 4.560210\nCs Mg Sb O\n1 14 1 16\ndirect\n0.000000 -0.000000 -0.000000 Cs\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.258850 0.500000 Mg\n0.000000 0.741150 0.500000 Mg\n0.500000 0.237843 0.500000 Mg\n0.500000 0.762157 0.500000 Mg\n0.258850 -0.000000 0.500000 Mg\n0.237843 0.500000 0.500000 Mg\n0.741150 -0.000000 0.500000 Mg\n0.762157 0.500000 0.500000 Mg\n0.246533 0.246533 -0.000000 Mg\n0.246533 0.753467 0.000000 Mg\n0.753467 0.246533 -0.000000 Mg\n0.753467 0.753467 -0.000000 Mg\n0.500000 0.500000 -0.000000 Sb\n0.286294 -0.000000 -0.000000 O\n0.244656 0.500000 0.000000 O\n0.713706 -0.000000 -0.000000 O\n0.755344 0.500000 -0.000000 O\n0.251783 0.251783 0.500000 O\n0.251783 0.748217 0.500000 O\n0.748217 0.251783 0.500000 O\n0.748217 0.748217 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.286294 -0.000000 O\n0.000000 0.713706 -0.000000 O\n0.500000 0.244656 -0.000000 O\n0.500000 0.755344 0.000000 O\n",
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},
{
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"structure_string": "Ti2 Co1 Tc1\n1.0\n0.000000 3.034358 3.034358\n3.034358 0.000000 3.034358\n3.034358 3.034358 0.000000\nTi Co Tc\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Tc\n",
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"elements": [
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"Co",
"Tc"
],
"chemical_system": "Co-Tc-Ti",
"density": 7.50874758816154,
"density_atomic": 0.07158623805175172,
"volume": 55.876661616277225,
"volume_molar": 8.412428036302764,
"formula_full": "Ti2 Co1 Tc1",
"formula_reduced": "Ti2CoTc",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:49.063000Z",
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},
{
"id": "mp-1229129",
"created_at": "2022-09-04T14:45:09.798277Z",
"structure_string": "Ba10 Pr5 Nb2 Sn3 O30\n1.0\n-7.172677 -5.069914 0.053532\n5.363756 -0.027355 9.259423\n-1.825930 10.153155 3.065198\nBa Pr Nb Sn O\n10 5 2 3 30\ndirect\n0.650622 0.099894 0.698913 Ba\n0.449747 0.300409 0.099825 Ba\n0.852741 0.897994 0.298627 Ba\n0.247851 0.496342 0.499147 Ba\n0.050944 0.696679 0.900249 Ba\n0.750253 0.499591 0.500175 Ba\n0.549378 0.700106 0.901087 Ba\n0.952149 0.303658 0.100853 Ba\n0.347259 0.902006 0.301373 Ba\n0.149056 0.103321 0.699751 Ba\n0.798109 0.198349 0.398617 Pr\n0.600000 0.400000 0.800000 Pr\n0.999260 0.000133 0.998486 Pr\n0.401891 0.601651 0.201383 Pr\n0.200740 0.799867 0.601514 Pr\n0.700136 0.799548 0.600421 Nb\n0.499864 0.000452 0.999579 Nb\n0.900175 0.600369 0.200008 Sn\n0.299825 0.199631 0.399992 Sn\n0.100000 0.400000 0.800000 Sn\n0.985373 0.799811 0.126635 O\n0.384220 0.398636 0.325364 O\n0.783505 0.993937 0.529484 O\n0.185362 0.599121 0.726609 O\n0.584055 0.193857 0.929389 O\n0.655958 0.611867 0.171590 O\n0.055365 0.210268 0.372477 O\n0.463349 0.812284 0.573180 O\n0.855559 0.411425 0.771564 O\n0.260524 0.009379 0.970409 O\n0.013562 0.677116 0.398091 O\n0.412114 0.274449 0.598565 O\n0.806679 0.873085 0.792918 O\n0.213573 0.476944 0.997838 O\n0.606044 0.071765 0.192311 O\n0.815780 0.401364 0.274636 O\n0.214627 0.000189 0.473365 O\n0.615945 0.606143 0.670611 O\n0.014638 0.200879 0.873391 O\n0.416495 0.806063 0.070516 O\n0.144635 0.589732 0.227523 O\n0.544042 0.188133 0.428410 O\n0.939476 0.790621 0.629591 O\n0.344441 0.388575 0.828436 O\n0.736651 0.987716 0.026820 O\n0.787886 0.525551 0.001435 O\n0.186438 0.122884 0.201909 O\n0.593956 0.728235 0.407689 O\n0.986427 0.323056 0.602162 O\n0.393321 0.926915 0.807082 O\n",
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"nelements": 5,
"elements": [
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"Nb",
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"O"
],
"chemical_system": "Ba-Nb-O-Pr-Sn",
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"density_atomic": 0.05903843120606359,
"volume": 846.9059725771424,
"volume_molar": 10.200373954688501,
"formula_full": "Ba10 Pr5 Nb2 Sn3 O30",
"formula_reduced": "Ba10Pr5Nb2(SnO10)3",
"formula_anonymous": "A2B3C5D10E30",
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"band_gap": 0.0,
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"total_magnetization": 2.9999369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.085000Z",
"spacegroup": 2
}
]
}