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{
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{
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{
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"structure_string": "Sr1 Ca1 V1 W1 O6\n1.0\n0.000000 -4.013583 -4.013583\n4.013583 0.000000 -4.013583\n4.013583 -4.013583 -0.000000\nSr Ca V W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 -0.000000 V\n0.500000 0.500000 0.500000 W\n0.742531 0.257469 0.257469 O\n0.257469 0.742531 0.742531 O\n0.742531 0.257469 0.742531 O\n0.257469 0.742531 0.257469 O\n0.742531 0.742531 0.257469 O\n0.257469 0.257469 0.742531 O\n",
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{
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:34:53.841000Z",
"spacegroup": 216
},
{
"id": "mp-1218511",
"created_at": "2022-09-04T14:41:25.678593Z",
"structure_string": "Sr2 Ca2 Y2 Ru2 O12\n1.0\n5.704554 0.000000 -0.027492\n0.000000 5.870410 0.000000\n-0.001228 0.000000 8.163781\nSr Ca Y Ru O\n2 2 2 2 12\ndirect\n0.490484 0.542152 0.249931 Sr\n0.990484 0.957848 0.749931 Sr\n0.512932 0.446624 0.753830 Ca\n0.012932 0.053376 0.253830 Ca\n0.999947 0.502452 0.501419 Y\n0.499947 0.997548 0.001419 Y\n0.999771 0.499763 0.999566 Ru\n0.499771 0.000237 0.499566 Ru\n0.306199 0.272278 0.449416 O\n0.806199 0.227722 0.949416 O\n0.676179 0.713896 0.553818 O\n0.176179 0.786104 0.053818 O\n0.214073 0.816292 0.450211 O\n0.714073 0.683708 0.950211 O\n0.776493 0.194845 0.541544 O\n0.276493 0.305155 0.041544 O\n0.604513 0.971815 0.267041 O\n0.104513 0.528185 0.767041 O\n0.419408 0.039145 0.733224 O\n0.919408 0.460855 0.233224 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ca",
"Y",
"Ru",
"O"
],
"chemical_system": "Ca-O-Ru-Sr-Y",
"density": 5.02518692429239,
"density_atomic": 0.0731558119392397,
"volume": 273.3890783224606,
"volume_molar": 8.23193755952261,
"formula_full": "Sr2 Ca2 Y2 Ru2 O12",
"formula_reduced": "SrCaYRuO6",
"formula_anonymous": "ABCDE6",
"energy": -155.08613817,
"energy_per_atom": -7.7543069085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.84213817,
"band_gap": 0.3199000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9990165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.985000Z",
"spacegroup": 7
},
{
"id": "mp-1519209",
"created_at": "2022-09-04T14:42:17.566468Z",
"structure_string": "Sr1 Ca1 Y1 Sb1 O6\n1.0\n-0.000000 -4.178975 -4.178975\n4.178975 0.000000 -4.178975\n4.178975 -4.178975 -0.000000\nSr Ca Y Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 Sb\n0.762623 0.237377 0.237377 O\n0.237377 0.762623 0.762623 O\n0.762623 0.237377 0.762623 O\n0.237377 0.762623 0.237377 O\n0.762623 0.762623 0.237377 O\n0.237377 0.237377 0.762623 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Y",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb-Sr-Y",
"density": 4.941512030666477,
"density_atomic": 0.068511059716424,
"volume": 145.96183508752125,
"volume_molar": 8.790027164849597,
"formula_full": "Sr1 Ca1 Y1 Sb1 O6",
"formula_reduced": "SrCaYSbO6",
"formula_anonymous": "ABCDE6",
"energy": -73.81377564,
"energy_per_atom": -7.381377564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.69177564,
"band_gap": 3.3595,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.238000Z",
"spacegroup": 216
}
]
}