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{
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{
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{
"id": "mp-1228519",
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"structure_string": "Ba2 La1 Cu3 O7\n1.0\n3.992945 0.000000 0.000000\n0.000000 3.992945 0.000000\n0.000000 0.000000 11.594420\nBa La Cu O\n2 1 3 7\ndirect\n0.500000 0.500000 0.832072 Ba\n0.500000 0.500000 0.170455 Ba\n0.500000 0.500000 0.497729 La\n0.000000 0.000000 0.654702 Cu\n0.000000 0.000000 0.354082 Cu\n0.000000 0.000000 0.992799 Cu\n0.500000 0.000000 0.626902 O\n0.000000 0.500000 0.626902 O\n0.500000 0.000000 0.357825 O\n0.000000 0.500000 0.357825 O\n0.000000 0.500000 0.016541 O\n0.500000 0.000000 0.016541 O\n0.000000 0.000000 0.823626 O\n",
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{
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"structure_string": "K2 Ag2 O4\n1.0\n2.194470 -6.104874 0.000000\n2.194470 6.104874 0.000000\n0.000000 0.000000 6.019700\nK Ag O\n2 2 4\ndirect\n0.293930 0.706070 0.750000 K\n0.706070 0.293930 0.250000 K\n0.003250 0.996750 0.750000 Ag\n0.996750 0.003250 0.250000 Ag\n0.112360 0.887640 0.006590 O\n0.887640 0.112360 0.506590 O\n0.112360 0.887640 0.493410 O\n0.887640 0.112360 0.993410 O\n",
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{
"id": "mp-1112997",
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"spacegroup": 225
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{
"id": "mp-1189634",
"created_at": "2022-09-04T14:45:31.021575Z",
"structure_string": "Ga12 Ir4\n1.0\n6.554340 0.000000 0.000000\n0.000000 6.554340 0.000000\n0.000000 0.000000 6.787346\nGa Ir\n12 4\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.351423 0.648577 0.240268 Ga\n0.648577 0.351423 0.240268 Ga\n0.148577 0.148577 0.740268 Ga\n0.851423 0.851423 0.740268 Ga\n0.648577 0.351423 0.759732 Ga\n0.351423 0.648577 0.759732 Ga\n0.851423 0.851423 0.259732 Ga\n0.148577 0.148577 0.259732 Ga\n0.163132 0.836868 0.500000 Ir\n0.836868 0.163132 0.500000 Ir\n0.336868 0.336868 0.000000 Ir\n0.663132 0.663132 0.000000 Ir\n",
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{
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"structure_string": "Pt12 I32\n1.0\n12.008444 0.000000 0.000000\n0.000000 12.008444 0.000000\n0.000000 0.000000 11.094471\nPt I\n12 32\ndirect\n0.621026 0.129795 0.512072 Pt\n0.378974 0.870205 0.012072 Pt\n0.370205 0.121026 0.262072 Pt\n0.629795 0.878974 0.762072 Pt\n0.129795 0.621026 0.487928 Pt\n0.121026 0.370205 0.737928 Pt\n0.878974 0.629795 0.237928 Pt\n0.870205 0.378974 0.987928 Pt\n0.125544 0.125544 0.500000 Pt\n0.625544 0.374456 0.750000 Pt\n0.374456 0.625544 0.250000 Pt\n0.874456 0.874456 0.000000 Pt\n0.354616 0.129900 0.497823 I\n0.645384 0.870100 0.997823 I\n0.370100 0.854616 0.247823 I\n0.629900 0.145384 0.747823 I\n0.129900 0.354616 0.502177 I\n0.854616 0.370100 0.752177 I\n0.145384 0.629900 0.252177 I\n0.870100 0.645384 0.002177 I\n0.898201 0.125811 0.476536 I\n0.101799 0.874189 0.976536 I\n0.374189 0.398201 0.226536 I\n0.625811 0.601799 0.726536 I\n0.091610 0.376675 0.975106 I\n0.876675 0.408390 0.225106 I\n0.123325 0.591610 0.725106 I\n0.908390 0.623325 0.475106 I\n0.408390 0.876675 0.774894 I\n0.591610 0.123325 0.274894 I\n0.376675 0.091610 0.024894 I\n0.623325 0.908390 0.524894 I\n0.649768 0.382849 0.989689 I\n0.882849 0.850232 0.239689 I\n0.117151 0.149768 0.739689 I\n0.350232 0.617151 0.489689 I\n0.850232 0.882849 0.760311 I\n0.149768 0.117151 0.260311 I\n0.382849 0.649768 0.010311 I\n0.617151 0.350232 0.510311 I\n0.874189 0.101799 0.023464 I\n0.601799 0.625811 0.273464 I\n0.398201 0.374189 0.773464 I\n0.125811 0.898201 0.523464 I\n",
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{
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{
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"id": "mp-1186275",
"created_at": "2022-09-04T14:39:14.334440Z",
"structure_string": "Nd3 Lu1\n1.0\n5.124180 0.000000 0.000000\n0.000000 5.124180 0.000000\n0.000000 0.000000 5.124180\nNd Lu\n3 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Lu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Lu"
],
"chemical_system": "Lu-Nd",
"density": 7.499981636945191,
"density_atomic": 0.02972944900185294,
"volume": 134.54672502509862,
"volume_molar": 20.256482922453962,
"formula_full": "Nd3 Lu1",
"formula_reduced": "Nd3Lu",
"formula_anonymous": "AB3",
"energy": -18.80044235,
"energy_per_atom": -4.7001105875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.80044235,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.148000Z",
"spacegroup": 221
}
]
}