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{
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{
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{
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{
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{
"id": "mp-1176665",
"created_at": "2022-09-04T14:41:56.006379Z",
"structure_string": "Li1 Mn2 Co1 O6\n1.0\n1.469427 6.382964 0.000000\n-1.469427 6.382964 0.000000\n0.000000 1.464296 5.729534\nLi Mn Co O\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.668502 0.668502 0.180385 Mn\n0.331498 0.331498 0.819615 Mn\n0.000000 0.000000 0.500000 Co\n0.484703 0.484703 0.745897 O\n0.826545 0.826545 0.042873 O\n0.515297 0.515297 0.254103 O\n0.845145 0.845145 0.601672 O\n0.173455 0.173455 0.957127 O\n0.154855 0.154855 0.398328 O\n",
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{
"id": "mp-735476",
"created_at": "2022-09-04T14:41:55.891068Z",
"structure_string": "Mo4 H8 N8 Cl20 O4\n1.0\n7.036982 0.000000 0.000000\n0.000000 9.970388 0.000000\n0.000000 0.000000 13.801943\nMo H N Cl O\n4 8 8 20 4\ndirect\n0.307266 0.250000 0.616044 Mo\n0.192734 0.250000 0.116044 Mo\n0.692734 0.750000 0.383956 Mo\n0.807266 0.750000 0.883956 Mo\n0.532662 0.168667 0.455194 H\n0.967338 0.331333 0.955194 H\n0.467338 0.668667 0.544806 H\n0.032662 0.831333 0.044806 H\n0.467338 0.831333 0.544806 H\n0.032662 0.668667 0.044806 H\n0.532662 0.331333 0.455194 H\n0.967338 0.168667 0.955194 H\n0.345309 0.000118 0.855995 N\n0.154691 0.499882 0.355995 N\n0.654691 0.500118 0.144005 N\n0.845309 0.999882 0.644005 N\n0.654691 0.999882 0.144005 N\n0.845309 0.500118 0.644005 N\n0.345309 0.499882 0.855995 N\n0.154691 0.000118 0.355995 N\n0.317683 0.488642 0.606727 Cl\n0.182317 0.011358 0.106727 Cl\n0.682317 0.988642 0.393273 Cl\n0.817683 0.511358 0.893273 Cl\n0.682317 0.511358 0.393273 Cl\n0.817683 0.988642 0.893273 Cl\n0.317683 0.011358 0.606727 Cl\n0.182317 0.488642 0.106727 Cl\n0.057686 0.250000 0.506854 Cl\n0.442314 0.250000 0.006854 Cl\n0.942314 0.750000 0.493146 Cl\n0.557686 0.750000 0.993146 Cl\n0.569915 0.250000 0.715429 Cl\n0.930085 0.250000 0.215429 Cl\n0.430085 0.750000 0.284571 Cl\n0.069915 0.750000 0.784571 Cl\n0.102692 0.250000 0.747538 Cl\n0.397308 0.250000 0.247538 Cl\n0.897308 0.750000 0.252462 Cl\n0.602692 0.750000 0.752462 Cl\n0.503621 0.250000 0.492726 O\n0.996379 0.250000 0.992726 O\n0.496379 0.750000 0.507274 O\n0.003621 0.750000 0.007274 O\n",
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{
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{
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"Sm",
"Zn"
],
"chemical_system": "Ce-Sm-Zn",
"density": 6.988330897921372,
"density_atomic": 0.039957571063706836,
"volume": 100.10618497361993,
"volume_molar": 15.071338421443405,
"formula_full": "Ce1 Sm1 Zn2",
"formula_reduced": "CeSmZn2",
"formula_anonymous": "ABC2",
"energy": -14.16794262,
"energy_per_atom": -3.541985655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -14.16794262,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.1144752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.997000Z",
"spacegroup": 225
},
{
"id": "mp-1218451",
"created_at": "2022-09-04T14:41:55.925439Z",
"structure_string": "Sr3 Pr1 Mn2 O8\n1.0\n2.769791 -6.194119 0.000000\n2.769791 6.194119 0.000000\n0.000000 0.000000 5.548808\nSr Pr Mn O\n3 1 2 8\ndirect\n0.356508 0.643492 0.000000 Sr\n0.641842 0.358158 0.000000 Sr\n0.143859 0.856141 0.500000 Sr\n0.862021 0.137979 0.500000 Pr\n0.501010 0.498990 0.500000 Mn\n0.001944 0.998056 0.000000 Mn\n0.158286 0.841714 0.000000 O\n0.668332 0.331668 0.500000 O\n0.340625 0.659375 0.500000 O\n0.839837 0.160163 0.000000 O\n0.243807 0.250938 0.742118 O\n0.749062 0.756193 0.257882 O\n0.243807 0.250938 0.257882 O\n0.749062 0.756193 0.742118 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Pr-Sr",
"density": 5.596075593644054,
"density_atomic": 0.07353122445504891,
"volume": 190.39530626283093,
"volume_molar": 8.189909531129125,
"formula_full": "Sr3 Pr1 Mn2 O8",
"formula_reduced": "Sr3PrMn2O8",
"formula_anonymous": "AB2C3D8",
"energy": -107.89951172,
"energy_per_atom": -7.707107980000001,
"energy_above_hull": null,
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"energy_uncorrected": -99.06751172,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.000081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.806000Z",
"spacegroup": 38
}
]
}