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{
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{
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{
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"structure_string": "Rb2 P2 O8\n1.0\n-3.997722 3.997722 3.824297\n3.997722 -3.997722 3.824297\n3.997722 3.997722 -3.824297\nRb P O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.262489 0.654617 0.677942 O\n0.273325 0.095383 0.107872 O\n0.976675 0.584547 0.322058 O\n0.987511 0.165453 0.892128 O\n0.415453 0.737511 0.392128 O\n0.904617 0.012489 0.177942 O\n0.345383 0.023325 0.607872 O\n0.834547 0.726675 0.822058 O\n",
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{
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{
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{
"id": "mp-1214552",
"created_at": "2022-09-04T14:48:09.048243Z",
"structure_string": "Ba8 Cu6 Si40\n1.0\n10.359522 0.000000 0.000000\n0.000000 10.359522 0.000000\n0.000000 0.000000 10.359522\nBa Cu Si\n8 6 40\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.000000 0.500000 Ba\n0.750000 0.000000 0.500000 Ba\n0.500000 0.250000 0.000000 Ba\n0.500000 0.750000 0.000000 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.250000 0.500000 0.000000 Cu\n0.750000 0.500000 0.000000 Cu\n0.000000 0.250000 0.500000 Cu\n0.000000 0.750000 0.500000 Cu\n0.500000 0.000000 0.250000 Cu\n0.500000 0.000000 0.750000 Cu\n0.000000 0.119339 0.311034 Si\n0.000000 0.880661 0.688966 Si\n0.000000 0.880661 0.311034 Si\n0.000000 0.119339 0.688966 Si\n0.311034 0.000000 0.119339 Si\n0.619339 0.500000 0.188966 Si\n0.688966 0.000000 0.880661 Si\n0.380661 0.500000 0.811034 Si\n0.311034 0.000000 0.880661 Si\n0.380661 0.500000 0.188966 Si\n0.688966 0.000000 0.119339 Si\n0.619339 0.500000 0.811034 Si\n0.119339 0.311034 0.000000 Si\n0.500000 0.811034 0.380661 Si\n0.880661 0.688966 0.000000 Si\n0.500000 0.188966 0.619339 Si\n0.119339 0.688966 0.000000 Si\n0.500000 0.188966 0.380661 Si\n0.880661 0.311034 0.000000 Si\n0.500000 0.811034 0.619339 Si\n0.188966 0.619339 0.500000 Si\n0.811034 0.380661 0.500000 Si\n0.188966 0.380661 0.500000 Si\n0.811034 0.619339 0.500000 Si\n0.183705 0.183705 0.183705 Si\n0.816295 0.816295 0.816295 Si\n0.816295 0.816295 0.183705 Si\n0.816295 0.183705 0.816295 Si\n0.683705 0.683705 0.316295 Si\n0.183705 0.183705 0.816295 Si\n0.183705 0.816295 0.183705 Si\n0.316295 0.316295 0.683705 Si\n0.183705 0.816295 0.816295 Si\n0.316295 0.316295 0.316295 Si\n0.816295 0.183705 0.183705 Si\n0.683705 0.683705 0.683705 Si\n0.683705 0.316295 0.683705 Si\n0.316295 0.683705 0.316295 Si\n0.316295 0.683705 0.683705 Si\n0.683705 0.316295 0.316295 Si\n",
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{
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{
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"id": "mp-1247582",
"created_at": "2022-09-04T14:48:07.430805Z",
"structure_string": "Sr1 Ca7 Ti3 Mn5 O21\n1.0\n7.930131 -0.034641 0.054316\n-0.033893 7.818560 -0.039260\n0.052060 -0.039612 7.796618\nSr Ca Ti Mn O\n1 7 3 5 21\ndirect\n0.244861 0.267135 0.250944 Sr\n0.266433 0.299203 0.724675 Ca\n0.220013 0.726539 0.278005 Ca\n0.242977 0.704773 0.741483 Ca\n0.773016 0.264964 0.280230 Ca\n0.707266 0.279509 0.744517 Ca\n0.730581 0.742062 0.259326 Ca\n0.739196 0.731872 0.732325 Ca\n0.028051 0.983478 0.985606 Ti\n0.001636 0.997961 0.521763 Ti\n0.495151 0.990495 0.985331 Ti\n0.986043 0.503935 0.021717 Mn\n0.994623 0.499481 0.514923 Mn\n0.509803 0.002188 0.467139 Mn\n0.493083 0.503503 0.994892 Mn\n0.499701 0.508152 0.493479 Mn\n0.967226 0.975051 0.762571 O\n0.006161 0.485948 0.267188 O\n0.993034 0.516468 0.770020 O\n0.581270 0.050002 0.189919 O\n0.592585 0.991840 0.766782 O\n0.496685 0.541242 0.744975 O\n0.257503 0.954710 0.977601 O\n0.221487 0.003813 0.419784 O\n0.244564 0.534752 0.015111 O\n0.257836 0.493919 0.499380 O\n0.794370 0.985679 0.429557 O\n0.732174 0.459686 0.035652 O\n0.739302 0.516566 0.489885 O\n0.984204 0.188911 0.079684 O\n0.994275 0.247458 0.535679 O\n0.955703 0.790419 0.085554 O\n0.022956 0.746577 0.515298 O\n0.450537 0.258185 0.951872 O\n0.506643 0.259801 0.508336 O\n0.535101 0.749082 0.025523 O\n0.483953 0.744642 0.433274 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.856023477612719,
"density_atomic": 0.07654685843149851,
"volume": 483.36405645061393,
"volume_molar": 7.867260503432926,
"formula_full": "Sr1 Ca7 Ti3 Mn5 O21",
"formula_reduced": "SrCa7Ti3Mn5O21",
"formula_anonymous": "AB3C5D7E21",
"energy": -296.42190291,
"energy_per_atom": -8.01140278135135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.65490291,
"band_gap": 0.0750000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0008656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.190000Z",
"spacegroup": 1
}
]
}