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{
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{
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{
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{
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"structure_string": "Sr2 Nd2 Ni2 Ru2 O12\n1.0\n5.536862 0.000000 0.000000\n0.000000 5.473125 0.000000\n0.000000 5.478557 8.062162\nSr Nd Ni Ru O\n2 2 2 2 12\ndirect\n0.218902 0.244466 0.249404 Sr\n0.781098 0.244466 0.749404 Sr\n0.298716 0.762333 0.751797 Nd\n0.701284 0.762333 0.251797 Nd\n0.757454 0.499773 0.000805 Ni\n0.242546 0.499773 0.500805 Ni\n0.754119 0.002953 0.499703 Ru\n0.245881 0.002953 0.999703 Ru\n0.956083 0.752519 0.453518 O\n0.043917 0.752519 0.953518 O\n0.528660 0.237913 0.540132 O\n0.471340 0.237913 0.040132 O\n0.045190 0.156272 0.545566 O\n0.954810 0.156272 0.045566 O\n0.471598 0.818946 0.458558 O\n0.528402 0.818946 0.958558 O\n0.762078 0.331702 0.257682 O\n0.237922 0.331702 0.757682 O\n0.728905 0.693123 0.742836 O\n0.271095 0.693123 0.242836 O\n",
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"id": "mp-1105335",
"created_at": "2022-09-04T14:39:32.159801Z",
"structure_string": "K2 Y2 Mn2 W2 O12\n1.0\n5.549377 0.000000 -0.067367\n0.000000 5.730434 0.000000\n0.004834 0.000000 8.297493\nK Y Mn W O\n2 2 2 2 12\ndirect\n0.245563 0.748556 0.003614 K\n0.754437 0.248556 0.996386 K\n0.258310 0.837092 0.501851 Y\n0.741690 0.337092 0.498149 Y\n0.748865 0.780563 0.251598 Mn\n0.251135 0.280563 0.748402 Mn\n0.765352 0.769634 0.744351 W\n0.234648 0.269634 0.255649 W\n0.564892 0.042488 0.677227 O\n0.435108 0.542488 0.322773 O\n0.526069 0.077014 0.324792 O\n0.473931 0.577014 0.675208 O\n0.944636 0.446409 0.247406 O\n0.055364 0.946409 0.752594 O\n0.925745 0.470994 0.756356 O\n0.074255 0.970994 0.243644 O\n0.856293 0.730128 0.503731 O\n0.143707 0.230128 0.496269 O\n0.710183 0.780511 0.966668 O\n0.289817 0.280511 0.033332 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"Y",
"Mn",
"W",
"O"
],
"chemical_system": "K-Mn-O-W-Y",
"density": 5.824660882909606,
"density_atomic": 0.07579634863680192,
"volume": 263.86495338759977,
"volume_molar": 7.9451594546548225,
"formula_full": "K2 Y2 Mn2 W2 O12",
"formula_reduced": "KYMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -171.93073026000002,
"energy_per_atom": -8.596536513,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.47473026,
"band_gap": 2.8095000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.932000Z",
"spacegroup": 4
},
{
"id": "mp-1520935",
"created_at": "2022-09-04T14:39:26.075160Z",
"structure_string": "Ba1 Tb1 Eu1 Sb1 O6\n1.0\n-0.000000 -4.238306 -4.238306\n4.238306 -0.000000 -4.238306\n4.238306 -4.238306 -0.000000\nBa Tb Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Sb\n0.763509 0.236491 0.236491 O\n0.236491 0.763509 0.763509 O\n0.763509 0.236491 0.763509 O\n0.236491 0.763509 0.236491 O\n0.763509 0.763509 0.236491 O\n0.236491 0.236491 0.763509 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Tb",
"Eu",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-O-Sb-Tb",
"density": 7.262708845554674,
"density_atomic": 0.06567394083608066,
"volume": 152.26739666741747,
"volume_molar": 9.169756958899429,
"formula_full": "Ba1 Tb1 Eu1 Sb1 O6",
"formula_reduced": "BaTbEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -80.94288968,
"energy_per_atom": -8.094288967999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.82088968,
"band_gap": 0.4475000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.591000Z",
"spacegroup": 216
}
]
}