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{
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{
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"spacegroup": 38
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{
"id": "mp-1218539",
"created_at": "2022-09-04T14:48:15.018468Z",
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"formula_full": "Sr2 Ca2 Nb2 Cr2 O12",
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"spacegroup": 7
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{
"id": "mp-1519250",
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"structure_string": "Sr1 Ca1 Nb1 Fe1 O6\n1.0\n0.000000 -4.002216 -4.002216\n4.002216 0.000000 -4.002216\n4.002216 -4.002216 0.000000\nSr Ca Nb Fe 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 Nb\n0.000000 0.000000 0.000000 Fe\n0.749683 0.250317 0.250317 O\n0.250317 0.749683 0.749683 O\n0.749683 0.250317 0.749683 O\n0.250317 0.749683 0.250317 O\n0.749683 0.749683 0.250317 O\n0.250317 0.250317 0.749683 O\n",
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"formula_full": "Sr1 Ca1 Nb1 Fe1 O6",
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"spacegroup": 216
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{
"id": "mp-1522466",
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"structure_string": "Sr1 Ca1 Nb1 In1 O6\n1.0\n-0.000000 -4.121182 -4.121182\n4.121182 -0.000000 -4.121182\n4.121182 -4.121182 -0.000000\nSr Ca Nb In O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Nb\n-0.000000 0.000000 0.000000 In\n0.741972 0.258028 0.258028 O\n0.258028 0.741972 0.741972 O\n0.741972 0.258028 0.741972 O\n0.258028 0.741972 0.258028 O\n0.741972 0.741972 0.258028 O\n0.258028 0.258028 0.741972 O\n",
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"elements": [
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],
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"density": 5.117440068737389,
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"volume": 139.9894729850081,
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"formula_full": "Sr1 Ca1 Nb1 In1 O6",
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{
"id": "mp-1516876",
"created_at": "2022-09-04T14:46:25.934204Z",
"structure_string": "Sr1 Ca1 Nb1 V1 O6\n1.0\n0.000000 -3.994303 -3.994303\n3.994303 -0.000000 -3.994303\n3.994303 -3.994303 0.000000\nSr Ca Nb V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.000000 -0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 V\n0.749315 0.250685 0.250685 O\n0.250685 0.749315 0.749315 O\n0.749315 0.250685 0.749315 O\n0.250685 0.749315 0.250685 O\n0.749315 0.749315 0.250685 O\n0.250685 0.250685 0.749315 O\n",
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"formula_full": "Sr1 Ca1 Nb1 V1 O6",
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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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{
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{
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"structure_string": "Sr1 Ca1 Nd1 Fe1 O6\n1.0\n0.000000 -4.023372 -4.023372\n4.023372 0.000000 -4.023372\n4.023372 -4.023372 0.000000\nSr Ca Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Fe\n0.730346 0.269654 0.269654 O\n0.269654 0.730346 0.730346 O\n0.730346 0.269654 0.730346 O\n0.269654 0.730346 0.269654 O\n0.730346 0.730346 0.269654 O\n0.269654 0.269654 0.730346 O\n",
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"formula_full": "Sr1 Ca1 Nd1 Fe1 O6",
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{
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"structure_string": "Sr1 Ca1 Nd1 Mn1 O6\n1.0\n-0.000000 -4.062685 -4.062685\n4.062685 -0.000000 -4.062685\n4.062685 -4.062685 0.000000\nSr Ca Nd Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Mn\n0.732416 0.267584 0.267584 O\n0.267584 0.732416 0.732416 O\n0.732416 0.267584 0.732416 O\n0.267584 0.732416 0.267584 O\n0.732416 0.732416 0.267584 O\n0.267584 0.267584 0.732416 O\n",
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{
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{
"id": "mp-1518993",
"created_at": "2022-09-04T14:45:57.762312Z",
"structure_string": "Sr2 Ca2 Nd2 Sb2 O12\n1.0\n5.819299 0.000000 0.000000\n0.000000 5.819299 -0.000000\n0.000000 -0.000000 8.442571\nSr Ca Nd Sb O\n2 2 2 2 12\ndirect\n-0.000000 0.500000 0.250000 Sr\n0.500000 0.000000 0.750000 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.250000 Nd\n-0.000000 0.500000 0.750000 Nd\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n-0.000000 0.000000 0.263145 O\n0.500000 0.500000 0.236855 O\n-0.000000 0.000000 0.736855 O\n0.500000 0.500000 0.763145 O\n0.343893 0.193346 0.013437 O\n0.656107 0.806654 0.013437 O\n0.806654 0.343893 0.986563 O\n0.193346 0.656107 0.986563 O\n0.843893 0.306654 0.513437 O\n0.156107 0.693346 0.513437 O\n0.306654 0.156107 0.486563 O\n0.693346 0.843893 0.486563 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ca-Nd-O-Sb-Sr",
"density": 5.688397521406655,
"density_atomic": 0.06995422180882736,
"volume": 285.90125774905334,
"volume_molar": 8.6086880881292,
"formula_full": "Sr2 Ca2 Nd2 Sb2 O12",
"formula_reduced": "SrCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -144.04160505,
"energy_per_atom": -7.202080252499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.79760505,
"band_gap": 3.3892,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.799000Z",
"spacegroup": 118
}
]
}