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{
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"formula_full": "Li4 Fe3 Cu2 Sn3 O16",
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{
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"structure_string": "Ce2 Se4\n1.0\n-3.350514 3.350514 5.673823\n3.350514 -3.350514 5.673823\n3.350514 3.350514 -5.673823\nCe Se\n2 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Ce\n0.875000 0.368202 0.993202 Se\n0.375000 0.881798 0.006798 Se\n0.118202 0.125000 0.493202 Se\n0.631798 0.625000 0.506798 Se\n",
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{
"id": "mp-1226987",
"created_at": "2022-09-04T14:39:06.762837Z",
"structure_string": "Ce2 Ga5 Au3\n1.0\n4.350747 0.000000 0.000000\n0.000000 4.350747 0.000000\n0.000000 0.000000 10.991730\nCe Ga Au\n2 5 3\ndirect\n0.500000 0.000000 0.251766 Ce\n0.000000 0.500000 0.748234 Ce\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.870844 Ga\n0.000000 0.500000 0.129156 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.647312 Au\n0.000000 0.500000 0.352688 Au\n0.000000 0.000000 0.500000 Au\n",
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{
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{
"id": "mp-1227087",
"created_at": "2022-09-04T14:39:06.765490Z",
"structure_string": "Ca1 La1 V1 Fe1 O6\n1.0\n0.000000 3.906912 3.906912\n3.906912 0.000000 3.906912\n3.906912 3.906912 0.000000\nCa La V Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.746927 0.746927 0.253073 O\n0.253073 0.746927 0.253073 O\n0.746927 0.253073 0.253073 O\n0.253073 0.253073 0.746927 O\n0.746927 0.253073 0.746927 O\n0.253073 0.746927 0.746927 O\n",
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"formula_full": "Ca1 La1 V1 Fe1 O6",
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{
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"structure_string": "Ti4 Fe1 Se8\n1.0\n3.558788 6.011993 0.000000\n-3.558788 6.011993 0.000000\n0.000000 5.977060 6.155033\nTi Fe Se\n4 1 8\ndirect\n0.738379 0.261621 0.500000 Ti\n0.261621 0.738379 0.500000 Ti\n0.746457 0.746457 0.009515 Ti\n0.253543 0.253543 0.990485 Ti\n0.000000 0.000000 0.000000 Fe\n0.453469 0.453469 0.330980 Se\n0.546531 0.546531 0.669020 Se\n0.543761 0.048339 0.169170 Se\n0.456239 0.951661 0.830830 Se\n0.951661 0.456239 0.830830 Se\n0.048339 0.543761 0.169170 Se\n0.955643 0.955643 0.335222 Se\n0.044357 0.044357 0.664778 Se\n",
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{
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{
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{
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"id": "mp-1257987",
"created_at": "2022-09-04T14:39:05.749729Z",
"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-1077545",
"created_at": "2022-09-04T14:39:08.836415Z",
"structure_string": "Ca2 C4\n1.0\n1.873988 -4.369345 0.000000\n1.873988 4.369345 0.000000\n0.000000 0.000000 4.776628\nCa C\n2 4\ndirect\n0.853782 0.146218 0.250000 Ca\n0.146218 0.853782 0.750000 Ca\n0.561313 0.438687 0.396363 C\n0.438687 0.561313 0.603637 C\n0.561313 0.438687 0.103637 C\n0.438687 0.561313 0.896363 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"C"
],
"chemical_system": "C-Ca",
"density": 2.721438337713945,
"density_atomic": 0.07670376670469975,
"volume": 78.22301638848162,
"volume_molar": 7.851166922720387,
"formula_full": "Ca2 C4",
"formula_reduced": "CaC2",
"formula_anonymous": "AB2",
"energy": -40.80817279,
"energy_per_atom": -6.801362131666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.80817279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.141000Z",
"spacegroup": 63
}
]
}