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{
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{
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{
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{
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{
"id": "mp-1105581",
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"structure_string": "Sr4 I8 O4\n1.0\n4.893612 0.000000 0.000000\n0.000000 8.948233 0.000000\n0.000000 0.000000 12.996661\nSr I O\n4 8 4\ndirect\n0.250000 0.385568 0.702922 Sr\n0.250000 0.114432 0.202922 Sr\n0.750000 0.614432 0.297078 Sr\n0.750000 0.885568 0.797078 Sr\n0.750000 0.619453 0.608726 I\n0.750000 0.880547 0.108726 I\n0.250000 0.380547 0.391274 I\n0.250000 0.119453 0.891274 I\n0.750000 0.144989 0.602233 I\n0.750000 0.355011 0.102233 I\n0.250000 0.855011 0.397767 I\n0.250000 0.644989 0.897767 I\n0.750000 0.375369 0.733853 O\n0.750000 0.124631 0.233853 O\n0.250000 0.624631 0.266147 O\n0.250000 0.875369 0.766147 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:28.227418Z",
"structure_string": "Sr4 I4 Cl4\n1.0\n4.539047 0.000000 0.000000\n0.000000 8.448365 0.000000\n0.000000 0.000000 10.341839\nSr I Cl\n4 4 4\ndirect\n0.250000 0.686445 0.629575 Sr\n0.750000 0.313555 0.370425 Sr\n0.750000 0.813555 0.129575 Sr\n0.250000 0.186445 0.870425 Sr\n0.250000 0.501663 0.175754 I\n0.750000 0.498337 0.824246 I\n0.750000 0.998337 0.675754 I\n0.250000 0.001663 0.324246 I\n0.250000 0.847088 0.950086 Cl\n0.750000 0.152912 0.049914 Cl\n0.750000 0.652912 0.450086 Cl\n0.250000 0.347088 0.549914 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"I",
"Cl"
],
"chemical_system": "Cl-I-Sr",
"density": 4.186728860921103,
"density_atomic": 0.030258411527808216,
"volume": 396.58393795628393,
"volume_molar": 19.902369146065404,
"formula_full": "Sr4 I4 Cl4",
"formula_reduced": "SrICl",
"formula_anonymous": "ABC",
"energy": -49.065779240000005,
"energy_per_atom": -4.088814936666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.09377924,
"band_gap": 3.7669,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.243000Z",
"spacegroup": 62
},
{
"id": "mp-23046",
"created_at": "2022-09-04T14:47:07.984375Z",
"structure_string": "Sr2 I2 F2\n1.0\n4.282306 0.000000 0.000000\n0.000000 4.282306 0.000000\n0.000000 0.000000 9.378448\nSr I F\n2 2 2\ndirect\n0.500000 0.000000 0.145226 Sr\n0.000000 0.500000 0.854774 Sr\n0.500000 0.000000 0.679787 I\n0.000000 0.500000 0.320213 I\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"I",
"F"
],
"chemical_system": "F-I-Sr",
"density": 4.5094351847167795,
"density_atomic": 0.03488710086645903,
"volume": 171.983336275686,
"volume_molar": 17.261797657109923,
"formula_full": "Sr2 I2 F2",
"formula_reduced": "SrIF",
"formula_anonymous": "ABC",
"energy": -28.99920899,
"energy_per_atom": -4.833201498333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.317208990000005,
"band_gap": 4.3096000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.705000Z",
"spacegroup": 129
}
]
}