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{
"id": "mp-1077351",
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{
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{
"id": "mp-1041727",
"created_at": "2022-09-04T14:45:09.754056Z",
"structure_string": "Mg4 Bi8 O16\n1.0\n6.100165 0.000000 0.000000\n0.000000 6.841450 0.000000\n0.000000 0.000000 11.313147\nMg Bi O\n4 8 16\ndirect\n0.859965 0.000000 0.500000 Mg\n0.140035 0.500000 0.000000 Mg\n0.534514 0.000000 0.000000 Mg\n0.465486 0.500000 0.500000 Mg\n0.506077 0.500000 0.209027 Bi\n0.506077 0.500000 0.790973 Bi\n0.493923 0.000000 0.290973 Bi\n0.493923 0.000000 0.709027 Bi\n0.000000 0.250000 0.250000 Bi\n0.000000 0.750000 0.750000 Bi\n0.000000 0.750000 0.250000 Bi\n0.000000 0.250000 0.750000 Bi\n0.902062 0.500000 0.124673 O\n0.902062 0.500000 0.875327 O\n0.097938 0.000000 0.375327 O\n0.097938 0.000000 0.624673 O\n0.249398 0.500000 0.353838 O\n0.249398 0.500000 0.646162 O\n0.750602 0.000000 0.146162 O\n0.750602 0.000000 0.853838 O\n0.677601 0.237295 0.378871 O\n0.677601 0.762705 0.621129 O\n0.322399 0.737295 0.121129 O\n0.322399 0.262705 0.878871 O\n0.322399 0.262705 0.121129 O\n0.322399 0.737295 0.878871 O\n0.677601 0.762705 0.378871 O\n0.677601 0.237295 0.621129 O\n",
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"formula_full": "Mg4 Bi8 O16",
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{
"id": "mp-20689",
"created_at": "2022-09-04T14:45:09.758954Z",
"structure_string": "Nb6 B4\n1.0\n6.235205 0.000000 0.000000\n0.000000 6.235205 0.000000\n0.000000 0.000000 3.309354\nNb B\n6 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.321417 0.821417 0.500000 Nb\n0.821417 0.678583 0.500000 Nb\n0.178583 0.321417 0.500000 Nb\n0.678583 0.178583 0.500000 Nb\n0.105506 0.605506 0.000000 B\n0.605506 0.894494 0.000000 B\n0.394494 0.105506 0.000000 B\n0.894494 0.394494 0.000000 B\n",
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"spacegroup": 127
},
{
"id": "mp-1027945",
"created_at": "2022-09-04T14:45:09.793650Z",
"structure_string": "La1 Mg14 Zr1\n1.0\n6.590543 0.108470 0.000000\n-3.201334 5.544872 0.000000\n0.000000 0.000000 10.447953\nLa Mg Zr\n1 14 1\ndirect\n0.163985 0.831992 0.125000 La\n0.165950 0.332975 0.625000 Mg\n0.166314 0.833157 0.625000 Mg\n0.663896 0.333417 0.125000 Mg\n0.665958 0.332764 0.625000 Mg\n0.663896 0.830478 0.125000 Mg\n0.665958 0.833193 0.625000 Mg\n0.335872 0.173826 0.381498 Mg\n0.335872 0.173826 0.868502 Mg\n0.335872 0.662047 0.381498 Mg\n0.335872 0.662047 0.868502 Mg\n0.835933 0.167967 0.372806 Mg\n0.835933 0.167967 0.877194 Mg\n0.827542 0.663771 0.381766 Mg\n0.827542 0.663771 0.868234 Mg\n0.173602 0.336801 0.125000 Zr\n",
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"elements": [
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{
"id": "mp-1217416",
"created_at": "2022-09-04T14:45:09.807005Z",
"structure_string": "Tb1 Zr3\n1.0\n1.655444 -2.867313 0.000000\n1.655444 2.867313 0.000000\n0.000000 0.000000 10.578718\nTb Zr\n1 3\ndirect\n0.333333 0.666667 0.000000 Tb\n0.333333 0.666667 0.500000 Zr\n0.000000 0.000000 0.261506 Zr\n0.000000 0.000000 0.738494 Zr\n",
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{
"id": "mp-1114023",
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"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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{
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{
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"structure_string": "Pr1 P2 Ru2\n1.0\n-2.040068 2.040068 5.095439\n2.040068 -2.040068 5.095439\n2.040068 2.040068 -5.095439\nPr P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.365778 0.365778 0.000000 P\n0.634222 0.634222 0.000000 P\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
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{
"id": "mp-1035313",
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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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{
"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",
"nsites": 50,
"nelements": 5,
"elements": [
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"Pr",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Nb-O-Pr-Sn",
"density": 6.077685039192188,
"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",
"energy": -375.10480924,
"energy_per_atom": -7.5020961848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.49480924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.9999369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.085000Z",
"spacegroup": 2
},
{
"id": "mp-1216144",
"created_at": "2022-09-04T14:45:09.812212Z",
"structure_string": "Y12 Co2 Ni2\n1.0\n0.000000 0.000000 6.253478\n6.816526 0.000000 0.000000\n0.000000 9.412186 0.000000\nY Co Ni\n12 2 2\ndirect\n0.321658 0.676717 0.069788 Y\n0.178342 0.176717 0.430212 Y\n0.673519 0.321649 0.565078 Y\n0.826481 0.821649 0.934922 Y\n0.673519 0.321649 0.934922 Y\n0.826481 0.821649 0.565078 Y\n0.321658 0.676717 0.430212 Y\n0.178342 0.176717 0.069788 Y\n0.862353 0.544211 0.250000 Y\n0.637647 0.044211 0.250000 Y\n0.140303 0.461493 0.750000 Y\n0.359697 0.961493 0.750000 Y\n0.045528 0.888844 0.250000 Co\n0.454472 0.388844 0.250000 Co\n0.947542 0.108720 0.750000 Ni\n0.552458 0.608720 0.750000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Co",
"Ni"
],
"chemical_system": "Co-Ni-Y",
"density": 5.389221265686173,
"density_atomic": 0.039879045945055175,
"volume": 401.21320911349255,
"volume_molar": 15.101015125329795,
"formula_full": "Y12 Co2 Ni2",
"formula_reduced": "Y6CoNi",
"formula_anonymous": "ABC6",
"energy": -106.27136239,
"energy_per_atom": -6.641960149375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.27136239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0182079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.456000Z",
"spacegroup": 26
}
]
}