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{
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{
"id": "mp-1516737",
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{
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{
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"created_at": "2022-09-04T14:47:29.364112Z",
"structure_string": "Sr1 Eu1 Fe1 Sb1 O6\n1.0\n-0.000000 -4.016466 -4.016466\n4.016466 -0.000000 -4.016466\n4.016466 -4.016466 0.000000\nSr Eu Fe Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 Sb\n0.748636 0.251364 0.251364 O\n0.251364 0.748636 0.748636 O\n0.748636 0.251364 0.748636 O\n0.251364 0.748636 0.251364 O\n0.748636 0.748636 0.251364 O\n0.251364 0.251364 0.748636 O\n",
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{
"id": "mp-1522824",
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"structure_string": "Na1 Eu1 Hf1 Sn1 O6\n1.0\n-0.000000 -4.093495 -4.093495\n4.093495 -0.000000 -4.093495\n4.093495 -4.093495 -0.000000\nNa Eu Hf Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749795 0.250205 0.250205 O\n0.250205 0.749795 0.749795 O\n0.749795 0.250205 0.749795 O\n0.250205 0.749795 0.250205 O\n0.749795 0.749795 0.250205 O\n0.250205 0.250205 0.749795 O\n",
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{
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"structure_string": "Ca4 La4 Fe4 Sb4 O24\n1.0\n5.694020 5.582738 0.025115\n-5.761427 5.651897 0.014547\n0.007808 0.030549 8.102012\nCa La Fe Sb O\n4 4 4 4 24\ndirect\n0.534535 0.981601 0.253223 Ca\n0.036564 0.483225 0.251400 Ca\n0.481779 0.531741 0.753032 Ca\n0.978648 0.034223 0.753504 Ca\n0.520436 0.469085 0.247049 La\n0.016954 0.972691 0.247349 La\n0.467455 0.016094 0.748774 La\n0.968438 0.516493 0.746795 La\n0.249790 0.749163 0.999807 Fe\n0.249627 0.250421 0.502031 Fe\n0.749553 0.249566 0.001883 Fe\n0.749472 0.749302 0.500480 Fe\n0.750624 0.248259 0.499536 Sb\n0.250945 0.748825 0.498807 Sb\n0.749164 0.751472 0.998860 Sb\n0.248885 0.251345 0.999273 Sb\n0.318490 0.285401 0.762182 O\n0.816786 0.787118 0.761860 O\n0.285202 0.818107 0.262138 O\n0.788123 0.318696 0.262637 O\n0.200542 0.010899 0.948828 O\n0.705790 0.509811 0.948324 O\n0.507262 0.204305 0.446667 O\n0.005450 0.703669 0.449663 O\n0.202914 0.988664 0.556326 O\n0.703181 0.486208 0.558730 O\n0.490827 0.199693 0.054335 O\n0.992639 0.706190 0.054837 O\n0.717994 0.180829 0.738226 O\n0.220254 0.682108 0.736930 O\n0.684279 0.719119 0.237339 O\n0.182418 0.221304 0.238110 O\n0.495588 0.791290 0.549241 O\n0.993441 0.290144 0.552744 O\n0.789545 0.992009 0.050748 O\n0.295339 0.490891 0.049969 O\n0.505659 0.792467 0.945409 O\n0.006696 0.298162 0.946631 O\n0.794000 0.010393 0.442310 O\n0.294710 0.509011 0.444016 O\n",
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{
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{
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{
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"structure_string": "Sr1 Ca1 Nb1 W1 O6\n1.0\n-0.000000 -4.103132 -4.103132\n4.103132 0.000000 -4.103132\n4.103132 -4.103132 0.000000\nSr Ca Nb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 W\n0.756509 0.243491 0.243491 O\n0.243491 0.756509 0.756509 O\n0.756509 0.243491 0.756509 O\n0.243491 0.756509 0.243491 O\n0.756509 0.756509 0.243491 O\n0.243491 0.243491 0.756509 O\n",
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"nelements": 5,
"elements": [
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"Nb",
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"O"
],
"chemical_system": "Ca-Nb-O-Sr-W",
"density": 6.014857296327155,
"density_atomic": 0.07238082656316061,
"volume": 138.15813489327658,
"volume_molar": 8.320077354663791,
"formula_full": "Sr1 Ca1 Nb1 W1 O6",
"formula_reduced": "SrCaNbWO6",
"formula_anonymous": "ABCDE6",
"energy": -84.60932432,
"energy_per_atom": -8.460932432,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.04932432,
"band_gap": 0.6203000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.581000Z",
"spacegroup": 216
},
{
"id": "mp-1522084",
"created_at": "2022-09-04T14:42:28.721915Z",
"structure_string": "Ba1 Hf1 In1 Sb1 O6\n1.0\n0.000000 -4.137053 -4.137053\n4.137053 0.000000 -4.137053\n4.137053 -4.137053 -0.000000\nBa Hf In Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 -0.000000 -0.000000 Hf\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 Sb\n0.745542 0.254458 0.254458 O\n0.254458 0.745542 0.745542 O\n0.745542 0.254458 0.745542 O\n0.254458 0.745542 0.254458 O\n0.745542 0.745542 0.254458 O\n0.254458 0.254458 0.745542 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ba-Hf-In-O-Sb",
"density": 7.6029667922845325,
"density_atomic": 0.0706149653319983,
"volume": 141.61304127226728,
"volume_molar": 8.528136679932832,
"formula_full": "Ba1 Hf1 In1 Sb1 O6",
"formula_reduced": "BaHfInSbO6",
"formula_anonymous": "ABCDE6",
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:50.421000Z",
"spacegroup": 216
}
]
}