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{
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{
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{
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"structure_string": "Sr4 Ca2 I12\n1.0\n7.662064 0.000000 0.000000\n0.000000 7.662064 0.000000\n0.000000 0.000000 14.623938\nSr Ca I\n4 2 12\ndirect\n0.000000 0.000000 0.333593 Sr\n0.000000 0.000000 0.666407 Sr\n0.500000 0.500000 0.166407 Sr\n0.500000 0.500000 0.833593 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.194085 0.805915 0.160067 I\n0.194085 0.805915 0.839933 I\n0.205336 0.794664 0.500000 I\n0.294664 0.294664 0.000000 I\n0.305915 0.305915 0.339933 I\n0.305915 0.305915 0.660067 I\n0.694085 0.694085 0.339933 I\n0.694085 0.694085 0.660067 I\n0.705336 0.705336 0.000000 I\n0.794664 0.205336 0.500000 I\n0.805915 0.194085 0.160067 I\n0.805915 0.194085 0.839933 I\n",
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{
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"structure_string": "Sr4 Ca2 I12\n1.0\n7.736611 4.319262 0.000000\n-7.736611 4.319262 0.000000\n0.000000 1.413972 11.428508\nSr Ca I\n4 2 12\ndirect\n0.299118 0.618343 0.540857 Sr\n0.381657 0.700882 0.959143 Sr\n0.618343 0.299118 0.040857 Sr\n0.700882 0.381657 0.459143 Sr\n0.046154 0.953846 0.250000 Ca\n0.953846 0.046154 0.750000 Ca\n0.294546 0.364147 0.144190 I\n0.952710 0.560354 0.196421 I\n0.025058 0.770519 0.539090 I\n0.229481 0.974942 0.960910 I\n0.439646 0.047290 0.303579 I\n0.635853 0.705454 0.355810 I\n0.364147 0.294546 0.644190 I\n0.560354 0.952710 0.696421 I\n0.770519 0.025058 0.039090 I\n0.974942 0.229481 0.460910 I\n0.047290 0.439646 0.803579 I\n0.705454 0.635853 0.855810 I\n",
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"structure_string": "Sr4 Ca2 I12\n1.0\n8.491209 0.000000 0.000000\n0.000000 7.658465 0.000000\n0.000000 7.523328 11.652817\nSr Ca I\n4 2 12\ndirect\n0.607476 0.701366 0.247562 Sr\n0.107476 0.298634 0.252438 Sr\n0.892524 0.701366 0.747562 Sr\n0.392524 0.298634 0.752438 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.318131 0.756832 0.067672 I\n0.819429 0.594757 0.075647 I\n0.453140 0.100772 0.250185 I\n0.953140 0.899228 0.249815 I\n0.319429 0.405243 0.424353 I\n0.818131 0.243168 0.432328 I\n0.181869 0.756832 0.567672 I\n0.680571 0.594757 0.575647 I\n0.046860 0.100772 0.750185 I\n0.546860 0.899228 0.749815 I\n0.180571 0.405243 0.924353 I\n0.681869 0.243168 0.932328 I\n",
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{
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{
"id": "mp-1188807",
"created_at": "2022-09-04T14:39:16.134954Z",
"structure_string": "Sr4 Ca2 Re2 O12\n1.0\n5.836582 0.000000 -0.022425\n0.000000 5.900537 0.000000\n0.001825 0.000000 8.263263\nSr Ca Re O\n4 2 2 12\ndirect\n0.492275 0.540177 0.250374 Sr\n0.992275 0.959823 0.750374 Sr\n0.507725 0.459823 0.749626 Sr\n0.007725 0.040177 0.249626 Sr\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Re\n0.500000 0.000000 0.500000 Re\n0.233284 0.811409 0.459180 O\n0.733284 0.688591 0.959180 O\n0.766716 0.188591 0.540820 O\n0.266716 0.311409 0.040820 O\n0.684186 0.730957 0.545144 O\n0.184186 0.769043 0.045144 O\n0.315814 0.269043 0.454856 O\n0.815814 0.230957 0.954856 O\n0.582173 0.977326 0.272827 O\n0.082173 0.522674 0.772827 O\n0.417827 0.022674 0.727173 O\n0.917827 0.477326 0.227173 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Re",
"O"
],
"chemical_system": "Ca-O-Re-Sr",
"density": 5.806157139289524,
"density_atomic": 0.07027938010217001,
"volume": 284.57849188374473,
"volume_molar": 8.568858676962144,
"formula_full": "Sr4 Ca2 Re2 O12",
"formula_reduced": "Sr2CaReO6",
"formula_anonymous": "ABC2D6",
"energy": -153.46318453,
"energy_per_atom": -7.6731592265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.21918453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0035529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.038000Z",
"spacegroup": 14
},
{
"id": "mp-1208881",
"created_at": "2022-09-04T14:44:25.364819Z",
"structure_string": "Sr4 Ca2 Sb2 O12\n1.0\n5.995385 0.000000 0.000000\n0.000000 5.891866 0.000000\n0.000000 5.878679 8.370534\nSr Ca Sb O\n4 2 2 12\ndirect\n0.457748 0.239128 0.749877 Sr\n0.542252 0.760872 0.250123 Sr\n0.957748 0.760872 0.750123 Sr\n0.042252 0.239128 0.249877 Sr\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.729369 0.861945 0.949900 O\n0.270631 0.138055 0.050100 O\n0.229369 0.138055 0.550100 O\n0.770631 0.861945 0.449900 O\n0.031308 0.317402 0.769353 O\n0.968692 0.682598 0.230647 O\n0.531308 0.682598 0.730647 O\n0.468692 0.317402 0.269353 O\n0.193199 0.770048 0.958086 O\n0.806801 0.229952 0.041914 O\n0.693199 0.229952 0.541914 O\n0.306801 0.770048 0.458086 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb-Sr",
"density": 4.864279290125704,
"density_atomic": 0.0676405130185784,
"volume": 295.6807851901822,
"volume_molar": 8.903156542213003,
"formula_full": "Sr4 Ca2 Sb2 O12",
"formula_reduced": "Sr2CaSbO6",
"formula_anonymous": "ABC2D6",
"energy": -133.22759758,
"energy_per_atom": -6.661379879,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.98359758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0026271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.277000Z",
"spacegroup": 14
}
]
}