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{
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{
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{
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"structure_string": "Rb1 Y1 Mg14\n1.0\n6.736763 0.000000 0.000000\n-3.368382 5.834207 0.000000\n0.000000 0.000000 10.522765\nRb Y Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Rb\n0.166667 0.333333 0.125000 Y\n0.173090 0.836545 0.125000 Mg\n0.171316 0.835658 0.625000 Mg\n0.663455 0.326910 0.125000 Mg\n0.664342 0.328684 0.625000 Mg\n0.663455 0.836545 0.125000 Mg\n0.664342 0.835658 0.625000 Mg\n0.339932 0.160068 0.367325 Mg\n0.339932 0.160068 0.882675 Mg\n0.339932 0.679866 0.367325 Mg\n0.339932 0.679866 0.882675 Mg\n0.820134 0.160068 0.367325 Mg\n0.820134 0.160068 0.882675 Mg\n0.833333 0.666667 0.375711 Mg\n0.833333 0.666667 0.874289 Mg\n",
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{
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"structure_string": "Sr14 Ca4 Al6 O24 F6\n1.0\n-6.743520 0.000000 0.000000\n3.313775 6.514086 0.000000\n-0.234822 -2.557485 -17.306526\nSr Ca Al O F\n14 4 6 24 6\ndirect\n0.165364 0.334690 0.917424 Sr\n0.499799 0.000224 0.250099 Sr\n0.831799 0.668113 0.583990 Sr\n0.833085 0.666512 0.084280 Sr\n0.165438 0.334973 0.416425 Sr\n0.498485 0.001551 0.750813 Sr\n0.390138 0.110390 0.554720 Sr\n0.723141 0.776755 0.888638 Sr\n0.276149 0.888351 0.944301 Sr\n0.607432 0.553528 0.276808 Sr\n0.942446 0.221297 0.610486 Sr\n0.390920 0.445552 0.722749 Sr\n0.724747 0.113165 0.056897 Sr\n0.058115 0.778331 0.388867 Sr\n0.279959 0.220244 0.110086 Ca\n0.615626 0.884027 0.442051 Ca\n0.948868 0.551226 0.775612 Ca\n0.053414 0.446299 0.223290 Ca\n0.666039 0.333921 0.917008 Al\n0.000173 0.000221 0.249955 Al\n0.332789 0.667401 0.583551 Al\n0.330682 0.666719 0.084768 Al\n0.668591 0.333610 0.415627 Al\n0.999327 0.000454 0.750293 Al\n0.495863 0.707204 0.001884 O\n0.835567 0.376235 0.332435 O\n0.164224 0.041749 0.667852 O\n0.304237 0.904124 0.098002 O\n0.638912 0.569145 0.430422 O\n0.971135 0.236615 0.764474 O\n0.547899 0.374592 0.834473 O\n0.882342 0.045444 0.168732 O\n0.214832 0.707966 0.500918 O\n0.925853 0.563152 0.929097 O\n0.255785 0.232572 0.261832 O\n0.592302 0.896801 0.595452 O\n0.499356 0.293388 0.000504 O\n0.832888 0.957888 0.333448 O\n0.165868 0.626431 0.666978 O\n0.693663 0.100443 0.903144 O\n0.027531 0.763077 0.236070 O\n0.360503 0.434010 0.569910 O\n0.449617 0.620788 0.165562 O\n0.789214 0.289352 0.496567 O\n0.121825 0.955892 0.830806 O\n0.075402 0.433927 0.072338 O\n0.412530 0.100794 0.402105 O\n0.743991 0.766963 0.736301 O\n0.325653 0.664269 0.832161 F\n0.666677 0.333612 0.166742 F\n0.992235 0.997323 0.498686 F\n0.005553 0.004508 0.002220 F\n0.333560 0.666563 0.333384 F\n0.672452 0.337624 0.668764 F\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "Al-Ca-F-O-Sr",
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"density_atomic": 0.07103031209524158,
"volume": 760.2388108276035,
"volume_molar": 8.47826875929415,
"formula_full": "Sr14 Ca4 Al6 O24 F6",
"formula_reduced": "Sr7Ca2Al3(O4F)3",
"formula_anonymous": "A2B3C3D7E12",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -350.69988762,
"band_gap": 4.1698,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.201000Z",
"spacegroup": 1
},
{
"id": "mp-1215902",
"created_at": "2022-09-04T14:46:13.470246Z",
"structure_string": "Yb6 O14\n1.0\n4.028951 0.000000 0.000000\n0.000000 11.644740 0.000000\n0.000000 3.800474 11.333075\nYb O\n6 14\ndirect\n0.750000 0.082933 0.101116 Yb\n0.250000 0.917067 0.898884 Yb\n0.250000 0.063906 0.365196 Yb\n0.750000 0.638667 0.933454 Yb\n0.750000 0.936094 0.634804 Yb\n0.250000 0.361333 0.066546 Yb\n0.750000 0.007324 0.305770 O\n0.250000 0.706845 0.981687 O\n0.250000 0.992676 0.694230 O\n0.750000 0.293155 0.018313 O\n0.250000 0.272045 0.270388 O\n0.750000 0.727955 0.729612 O\n0.250000 0.155088 0.161647 O\n0.750000 0.844912 0.838353 O\n0.750000 0.084082 0.445824 O\n0.250000 0.553289 0.917996 O\n0.250000 0.915918 0.554176 O\n0.750000 0.446711 0.082004 O\n0.750000 0.018770 0.940016 O\n0.250000 0.981230 0.059984 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
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],
"chemical_system": "O-Yb",
"density": 3.942017985569727,
"density_atomic": 0.03761494672729849,
"volume": 531.7035311786125,
"volume_molar": 16.009967536733264,
"formula_full": "Yb6 O14",
"formula_reduced": "Yb3O7",
"formula_anonymous": "A3B7",
"energy": -111.15215897,
"energy_per_atom": -5.5576079485,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -101.53415897,
"band_gap": 0.0,
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"total_magnetization": 8.9276924,
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"updated_at": "2021-11-28T01:37:25.675000Z",
"spacegroup": 11
}
]
}