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{
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{
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{
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{
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{
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"structure_string": "Ca16 Mg1 Al14 Si9 O56\n1.0\n6.793461 0.028513 -0.072396\n0.025673 7.149068 -0.137868\n0.231994 -0.506266 27.776198\nCa Mg Al Si O\n16 1 14 9 56\ndirect\n0.205476 0.087690 0.164946 Ca\n0.256441 0.315767 0.425373 Ca\n0.323456 0.691826 0.020036 Ca\n0.302580 0.660585 0.778459 Ca\n0.516466 0.058991 0.732123 Ca\n0.209207 0.621942 0.294000 Ca\n0.536187 0.077683 0.972898 Ca\n0.279422 0.581942 0.540605 Ca\n0.759883 0.304657 0.091080 Ca\n0.607565 0.045154 0.341482 Ca\n0.595542 0.795714 0.466739 Ca\n0.705228 0.163178 0.847842 Ca\n0.497144 0.551622 0.657918 Ca\n0.473162 0.623161 0.184152 Ca\n0.497237 0.569716 0.892760 Ca\n0.712978 0.187368 0.603293 Ca\n0.943281 0.943526 0.241466 Mg\n0.016097 0.039719 0.987997 Al\n0.102317 0.636928 0.122214 Al\n0.031872 0.945110 0.505503 Al\n0.002927 0.011389 0.748753 Al\n0.010898 0.531811 0.877273 Al\n0.747240 0.311336 0.478966 Al\n0.809226 0.371626 0.728514 Al\n0.813660 0.396796 0.965774 Al\n0.534719 0.925395 0.110706 Al\n0.214527 0.894783 0.900536 Al\n0.222235 0.804847 0.408108 Al\n0.207731 0.864354 0.659828 Al\n0.911706 0.466078 0.374152 Al\n0.017428 0.494547 0.645849 Al\n0.801643 0.725337 0.040014 Si\n0.928305 0.405456 0.202207 Si\n0.706162 0.636097 0.284208 Si\n0.779791 0.625901 0.561345 Si\n0.759466 0.715882 0.797896 Si\n0.230474 0.235499 0.067188 Si\n0.112020 0.097089 0.342675 Si\n0.251810 0.216663 0.828438 Si\n0.246144 0.183042 0.589155 Si\n0.691610 0.562305 0.006052 O\n0.502977 0.547952 0.263151 O\n0.819012 0.416794 0.536206 O\n0.679140 0.560140 0.757686 O\n0.197229 0.819451 0.209555 O\n0.109650 0.928358 0.302293 O\n0.142952 0.592908 0.376650 O\n0.242346 0.140715 0.010983 O\n0.376116 0.795980 0.705357 O\n0.218746 0.463187 0.067562 O\n0.314023 0.777388 0.109011 O\n0.203307 0.792614 0.472260 O\n0.318803 0.214604 0.345848 O\n0.425800 0.370415 0.822572 O\n0.200702 0.687754 0.862330 O\n0.223449 0.105080 0.775204 O\n0.419055 0.341030 0.586993 O\n0.196826 0.648304 0.625523 O\n0.185038 0.111835 0.534465 O\n0.390036 0.817865 0.943943 O\n0.045341 0.151519 0.095627 O\n0.018584 0.814953 0.173880 O\n0.921244 0.245388 0.339625 O\n0.045119 0.275147 0.614091 O\n0.080897 0.008651 0.396946 O\n0.040809 0.314269 0.844408 O\n0.998383 0.960745 0.687150 O\n0.998658 0.989485 0.925946 O\n0.994027 0.821594 0.016375 O\n0.129473 0.461667 0.169445 O\n0.902369 0.405564 0.434732 O\n0.905697 0.551502 0.252234 O\n0.955839 0.768319 0.545608 O\n0.032259 0.460971 0.707668 O\n0.970988 0.804928 0.782033 O\n0.015371 0.495519 0.938671 O\n0.829773 0.203490 0.004393 O\n0.983537 0.199373 0.220716 O\n0.747221 0.597566 0.340843 O\n0.871450 0.628313 0.089661 O\n0.731756 0.422388 0.169639 O\n0.701638 0.862349 0.275561 O\n0.812804 0.172664 0.765176 O\n0.788263 0.619083 0.851204 O\n0.637277 0.314619 0.922944 O\n0.586981 0.874176 0.803453 O\n0.618653 0.878069 0.047316 O\n0.806671 0.060020 0.486665 O\n0.792935 0.586265 0.620131 O\n0.507279 0.402709 0.468545 O\n0.647167 0.289176 0.681818 O\n0.571046 0.722336 0.547816 O\n0.435968 0.169027 0.095183 O\n0.468640 0.865304 0.397002 O\n0.336826 0.018910 0.622601 O\n0.332584 0.073058 0.868784 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Mg-O-Si",
"density": 2.699000187683057,
"density_atomic": 0.07118335766532045,
"volume": 1348.629836363702,
"volume_molar": 8.460040320539562,
"formula_full": "Ca16 Mg1 Al14 Si9 O56",
"formula_reduced": "Ca16MgAl14Si9O56",
"formula_anonymous": "AB9C14D16E56",
"energy": -711.90628968,
"energy_per_atom": -7.4156905175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -685.86628968,
"band_gap": 1.0656,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.403000Z",
"spacegroup": 1
},
{
"id": "mp-1046855",
"created_at": "2022-09-04T14:39:07.130751Z",
"structure_string": "Ca2 Sb4 O8\n1.0\n0.000000 4.910238 4.910238\n4.910238 0.000000 4.910238\n4.910238 4.910238 0.000000\nCa Sb O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.125000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.625000 Sb\n0.125000 0.625000 0.625000 Sb\n0.865595 0.403215 0.865595 O\n0.865595 0.865595 0.865595 O\n0.403215 0.865595 0.865595 O\n0.384405 0.384405 0.846785 O\n0.846785 0.384405 0.384405 O\n0.384405 0.384405 0.384405 O\n0.865595 0.865595 0.403215 O\n0.384405 0.846785 0.384405 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb",
"density": 4.875461585832238,
"density_atomic": 0.05912762176794153,
"volume": 236.77597003555917,
"volume_molar": 10.184987286711996,
"formula_full": "Ca2 Sb4 O8",
"formula_reduced": "Ca(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -87.02621889,
"energy_per_atom": -6.216158492142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.53021889,
"band_gap": 1.0053999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.676000Z",
"spacegroup": 227
}
]
}