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{
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{
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{
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{
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"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.675827 4.726146 3.074625\n0.142467 4.901394 -3.118035\n-4.938649 -0.186879 -3.188750\nLi Mn O F\n1 6 5 7\ndirect\n0.665500 0.338489 0.822592 Li\n0.846752 0.707168 0.630075 Mn\n0.679167 0.327782 0.326509 Mn\n0.330979 0.686194 0.644982 Mn\n0.161693 0.289655 0.340301 Mn\n0.510338 0.962852 0.053539 Mn\n0.003332 0.990214 0.007501 Mn\n0.627734 0.573233 0.530296 O\n0.967905 0.205615 0.239322 O\n0.714085 0.091020 0.114653 O\n0.045458 0.786265 0.767267 O\n0.325564 0.966333 0.375057 O\n0.656787 0.054738 0.672579 F\n0.363136 0.383356 0.936148 F\n0.297270 0.915977 0.911793 F\n0.371745 0.408755 0.414727 F\n0.665470 0.604816 0.996013 F\n0.978001 0.315837 0.699716 F\n0.029826 0.652117 0.287761 F\n",
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{
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"structure_string": "Ca3 Si6 W7 O15\n1.0\n6.961825 -0.081855 2.705525\n1.554641 7.625325 0.723005\n-0.147633 0.365800 10.094170\nCa Si W O\n3 6 7 15\ndirect\n0.600036 0.415755 0.124203 Ca\n0.198406 0.432295 0.445045 Ca\n0.046904 0.428918 0.151888 Ca\n0.138449 0.103739 0.680321 Si\n0.553287 0.087761 0.424203 Si\n0.974789 0.087429 0.435197 Si\n0.652732 0.824537 0.184221 Si\n0.983634 0.034144 0.014263 Si\n0.227170 0.812113 0.203575 Si\n0.448574 0.134171 0.990443 W\n0.741186 0.349355 0.772530 W\n0.313891 0.714940 0.598542 W\n0.729768 0.901601 0.761320 W\n0.480556 0.647749 0.808974 W\n0.294575 0.382704 0.788006 W\n0.754032 0.654857 0.544826 W\n0.126603 0.888447 0.083591 O\n0.091117 0.011160 0.839887 O\n0.443934 0.876962 0.146332 O\n0.743163 0.085799 0.471044 O\n0.077204 0.316999 0.690690 O\n0.602782 0.905308 0.339951 O\n0.364195 0.057234 0.570506 O\n0.740510 0.618479 0.182475 O\n0.006501 0.043000 0.595182 O\n0.787026 0.943867 0.060716 O\n0.039536 0.269873 0.363436 O\n0.253301 0.600183 0.227773 O\n0.494604 0.265525 0.339350 O\n0.102142 0.913368 0.349197 O\n0.918894 0.230128 0.069814 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Ca",
"Si",
"W",
"O"
],
"chemical_system": "Ca-O-Si-W",
"density": 5.584218821193985,
"density_atomic": 0.05741832838252758,
"volume": 539.8972919147767,
"volume_molar": 10.488185444689018,
"formula_full": "Ca3 Si6 W7 O15",
"formula_reduced": "Ca3Si6W7O15",
"formula_anonymous": "A3B6C7D15",
"energy": -247.09616369,
"energy_per_atom": -7.97084399,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.72516369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.8795577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.694000Z",
"spacegroup": 1
},
{
"id": "mp-1205731",
"created_at": "2022-09-04T14:40:21.155956Z",
"structure_string": "K3 Sm1 F6\n1.0\n-4.779581 -4.779581 0.000000\n-4.779581 0.000000 -4.779581\n0.000000 -4.779581 -4.779581\nK Sm F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sm\n0.765246 0.765246 0.234754 F\n0.234754 0.234754 0.765246 F\n0.765246 0.234754 0.765246 F\n0.234754 0.765246 0.234754 F\n0.234754 0.765246 0.765246 F\n0.765246 0.234754 0.234754 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Sm",
"F"
],
"chemical_system": "F-K-Sm",
"density": 2.9020812275429546,
"density_atomic": 0.04579315080266508,
"volume": 218.37326815734238,
"volume_molar": 13.150745590647414,
"formula_full": "K3 Sm1 F6",
"formula_reduced": "K3SmF6",
"formula_anonymous": "AB3C6",
"energy": -54.37694858,
"energy_per_atom": -5.4376948579999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.60494858,
"band_gap": 5.7545,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007703,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.389000Z",
"spacegroup": 225
}
]
}