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{
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{
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{
"id": "mp-1222004",
"created_at": "2022-09-04T14:48:09.145359Z",
"structure_string": "Mg1 Sc5 Al4\n1.0\n3.354427 0.000000 0.000000\n0.000000 3.354427 0.000000\n0.000000 0.000000 17.661649\nMg Sc Al\n1 5 4\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.891324 Sc\n0.000000 0.000000 0.108676 Sc\n0.000000 0.000000 0.304109 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.695891 Sc\n0.500000 0.500000 0.203806 Al\n0.500000 0.500000 0.401533 Al\n0.500000 0.500000 0.598467 Al\n0.500000 0.500000 0.796194 Al\n",
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{
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{
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{
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"structure_string": "Dy4 Cd2 Ge4\n1.0\n7.302747 0.000000 0.000000\n0.000000 7.302747 0.000000\n0.000000 0.000000 4.217519\nDy Cd Ge\n4 2 4\ndirect\n0.677874 0.177874 0.500000 Dy\n0.322126 0.822126 0.500000 Dy\n0.177874 0.322126 0.500000 Dy\n0.822126 0.677874 0.500000 Dy\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Cd\n0.122395 0.622395 0.000000 Ge\n0.877605 0.377605 0.000000 Ge\n0.622395 0.877605 0.000000 Ge\n0.377605 0.122395 0.000000 Ge\n",
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{
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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
}
]
}