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{
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{
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{
"id": "mp-6917",
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{
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"structure_string": "Cu4 S3 N1\n1.0\n3.878943 0.000000 0.000000\n0.000000 3.878943 0.000000\n0.000000 0.000000 9.118248\nCu S N\n4 3 1\ndirect\n0.500000 0.000000 0.833119 Cu\n0.000000 0.500000 0.833119 Cu\n0.500000 0.000000 0.166881 Cu\n0.000000 0.500000 0.166881 Cu\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.707077 S\n0.500000 0.500000 0.292923 S\n0.000000 0.000000 0.500000 N\n",
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"spacegroup": 123
},
{
"id": "mp-12070",
"created_at": "2022-09-04T14:45:04.946767Z",
"structure_string": "Cu2 As2\n1.0\n1.937510 -3.355865 0.000000\n1.937510 3.355865 0.000000\n0.000000 0.000000 4.969517\nCu As\n2 2\ndirect\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.666667 0.333333 0.750000 As\n0.333333 0.666667 0.250000 As\n",
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"spacegroup": 194
},
{
"id": "mp-1188549",
"created_at": "2022-09-04T14:43:39.713537Z",
"structure_string": "Ho7 Pt1 I12\n1.0\n5.780029 -7.845465 0.000000\n5.780029 7.845465 0.000000\n-4.868934 0.000000 8.441181\nHo Pt I\n7 1 12\ndirect\n0.400620 0.471023 0.197321 Ho\n0.197321 0.400620 0.471023 Ho\n0.471023 0.197321 0.400620 Ho\n0.599380 0.528977 0.802679 Ho\n0.802679 0.599380 0.528977 Ho\n0.528977 0.802679 0.599380 Ho\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Pt\n0.033856 0.342761 0.111972 I\n0.111972 0.033856 0.342761 I\n0.342761 0.111972 0.033856 I\n0.966144 0.657239 0.888028 I\n0.888028 0.966144 0.657239 I\n0.657239 0.888028 0.966144 I\n0.725885 0.574837 0.177233 I\n0.177233 0.725885 0.574837 I\n0.574837 0.177233 0.725885 I\n0.274115 0.425163 0.822767 I\n0.822767 0.274115 0.425163 I\n0.425163 0.822767 0.274115 I\n",
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"formula_full": "Ho7 Pt1 I12",
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{
"id": "mp-22682",
"created_at": "2022-09-04T14:46:53.276811Z",
"structure_string": "In2 Pt1\n1.0\n0.000000 3.239471 3.239471\n3.239471 0.000000 3.239471\n3.239471 3.239471 0.000000\nIn Pt\n2 1\ndirect\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-28250",
"created_at": "2022-09-04T14:39:36.481295Z",
"structure_string": "Li2 Mn1 Br4\n1.0\n3.925677 -5.585860 0.000000\n3.925677 5.585860 0.000000\n0.000000 0.000000 3.901972\nLi Mn Br\n2 1 4\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.760253 0.760253 0.500000 Br\n0.239747 0.239747 0.500000 Br\n0.241951 0.758049 0.000000 Br\n0.758049 0.241951 0.000000 Br\n",
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{
"id": "mp-1110809",
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"structure_string": "Rb2 Ce1 Ag1 Cl6\n1.0\n0.000000 5.487359 5.487359\n5.487359 0.000000 5.487359\n5.487359 5.487359 0.000000\nRb Ce Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.749812 0.250188 0.250188 Cl\n0.250188 0.250188 0.749812 Cl\n0.250188 0.749812 0.749812 Cl\n0.250188 0.749812 0.250188 Cl\n0.749812 0.250188 0.749812 Cl\n0.749812 0.749812 0.250188 Cl\n",
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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.616000Z",
"spacegroup": 61
},
{
"id": "mp-2672",
"created_at": "2022-09-04T14:46:59.288234Z",
"structure_string": "K4 O4\n1.0\n3.413281 -3.531743 0.000000\n3.413281 3.531743 0.000000\n0.000000 0.000000 6.565060\nK O\n4 4\ndirect\n0.908996 0.591004 0.750000 K\n0.591004 0.908996 0.250000 K\n0.091004 0.408996 0.250000 K\n0.408996 0.091004 0.750000 K\n0.586880 0.413120 0.430901 O\n0.913120 0.086880 0.930901 O\n0.413120 0.586880 0.569099 O\n0.086880 0.913120 0.069099 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"O"
],
"chemical_system": "K-O",
"density": 2.312132547633942,
"density_atomic": 0.05054289983952446,
"volume": 158.28138127017425,
"volume_molar": 11.91490947120271,
"formula_full": "K4 O4",
"formula_reduced": "KO",
"formula_anonymous": "AB",
"energy": -34.59699374,
"energy_per_atom": -4.3246242175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.73699374,
"band_gap": 2.3575,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005428,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.758000Z",
"spacegroup": 64
}
]
}