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{
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"structure_string": "K4 Sr4 O6\n1.0\n7.159901 0.000000 0.000000\n0.000000 7.132275 0.000000\n0.000000 3.442248 6.279445\nK Sr O\n4 4 6\ndirect\n0.346347 0.092947 0.126980 K\n0.153653 0.592947 0.126980 K\n0.846347 0.407053 0.873020 K\n0.653653 0.907053 0.873020 K\n0.623406 0.424187 0.338363 Sr\n0.123406 0.075813 0.661637 Sr\n0.876594 0.924187 0.338363 Sr\n0.376594 0.575813 0.661637 Sr\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.921796 0.260699 0.351864 O\n0.421796 0.239301 0.648136 O\n0.578204 0.760699 0.351864 O\n0.078204 0.739301 0.648136 O\n",
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{
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"structure_string": "Sr4 Tb2 Ga2 Cu4 O14\n1.0\n-2.708132 2.768125 11.599837\n2.708132 -2.768125 11.599837\n2.708132 2.768125 -11.599837\nSr Tb Ga Cu O\n4 2 2 4 14\ndirect\n0.633242 0.653036 0.983248 Sr\n0.366758 0.350006 0.019793 Sr\n0.169788 0.153036 0.019793 Sr\n0.830212 0.850006 0.983248 Sr\n0.500000 0.499506 0.999506 Tb\n0.000000 0.999506 0.999506 Tb\n0.819143 0.288019 0.607162 Ga\n0.180857 0.788019 0.468876 Ga\n0.572626 0.070742 0.500205 Cu\n0.427374 0.927579 0.498116 Cu\n0.070537 0.570742 0.498116 Cu\n0.929463 0.427579 0.500205 Cu\n0.133491 0.140333 0.773824 O\n0.866509 0.640333 0.006842 O\n0.814086 0.813080 0.499120 O\n0.185914 0.685034 0.998994 O\n0.813960 0.313080 0.998994 O\n0.186040 0.185034 0.499120 O\n0.313283 0.312147 0.501739 O\n0.686717 0.188456 0.998864 O\n0.310408 0.812147 0.998864 O\n0.689592 0.688456 0.501739 O\n0.223754 0.647771 0.517634 O\n0.776246 0.293880 0.424017 O\n0.630137 0.147771 0.424017 O\n0.369863 0.793880 0.517634 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Tb",
"Ga",
"Cu",
"O"
],
"chemical_system": "Cu-Ga-O-Sr-Tb",
"density": 6.139126078227171,
"density_atomic": 0.07474909577753573,
"volume": 347.8302945279741,
"volume_molar": 8.056473054768144,
"formula_full": "Sr4 Tb2 Ga2 Cu4 O14",
"formula_reduced": "Sr2TbGaCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -172.66420834,
"energy_per_atom": -6.64093109,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.04620834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.461000Z",
"spacegroup": 46
},
{
"id": "mp-560815",
"created_at": "2022-09-04T14:43:59.988859Z",
"structure_string": "Al18 P18 O72\n1.0\n9.453869 -16.374582 0.000000\n9.453869 16.374582 0.000000\n0.000000 0.000000 8.694641\nAl P O\n18 18 72\ndirect\n0.587270 0.000000 0.685280 Al\n0.338678 0.508969 0.171609 Al\n0.000000 0.412730 0.185280 Al\n0.508969 0.338678 0.171609 Al\n0.412730 0.412730 0.685280 Al\n0.170291 0.508969 0.671609 Al\n0.661322 0.491031 0.671609 Al\n0.508969 0.170291 0.671609 Al\n0.000000 0.587270 0.685280 Al\n0.829709 0.491031 0.171609 Al\n0.587270 0.587270 0.185280 Al\n0.338678 0.829709 0.671609 Al\n0.170291 0.661322 0.171609 Al\n0.491031 0.661322 0.671609 Al\n0.412730 0.000000 0.185280 Al\n0.829709 0.338678 0.671609 Al\n0.491031 0.829709 0.171609 Al\n0.661322 0.170291 0.171609 Al\n0.500475 0.173943 0.297031 P\n0.173943 0.500475 0.297031 P\n0.000000 0.574736 0.310827 P\n0.826057 0.326532 0.297031 P\n0.000000 0.425264 0.810827 P\n0.326532 0.826057 0.297031 P\n0.499525 0.673468 0.297031 P\n0.574736 0.000000 0.310827 P\n0.500475 0.326532 0.797031 P\n0.173943 0.673468 0.797031 P\n0.425264 0.000000 0.810827 P\n0.673468 0.499525 0.297031 P\n0.673468 0.173943 0.797031 P\n0.425264 0.425264 0.310827 P\n0.826057 0.499525 0.797031 P\n0.326532 0.500475 0.797031 P\n0.574736 0.574736 0.810827 P\n0.499525 0.826057 0.797031 P\n0.570574 0.647171 0.740565 O\n0.504844 0.504844 0.276270 O\n0.244474 0.753360 0.249682 O\n0.508886 0.755526 0.249682 O\n0.923403 0.352829 0.740565 O\n0.578445 0.182902 0.222306 O\n0.329398 0.423750 0.743854 O\n0.504844 0.000000 0.776270 O\n0.423750 0.094352 0.243854 O\n0.352829 0.923403 0.740565 O\n0.905648 0.576250 0.743854 O\n0.492069 0.826889 0.972073 O\n0.182902 0.604457 0.722306 O\n0.429426 0.352829 0.240565 O\n0.570574 0.923403 0.240565 O\n0.414914 0.414914 0.485386 O\n0.246640 0.755526 0.749682 O\n0.755526 0.246640 0.749682 O\n0.352829 0.429426 0.240565 O\n0.421555 0.817098 0.722306 O\n0.094352 0.423750 0.243854 O\n0.507931 0.173111 0.472073 O\n0.905648 0.329398 0.243854 O\n0.076597 0.429426 0.740565 O\n0.423750 0.329398 0.743854 O\n0.665180 0.173111 0.972073 O\n0.826889 0.492069 0.972073 O\n0.585086 0.000000 0.485386 O\n0.578445 0.395543 0.722306 O\n0.414914 0.000000 0.985386 O\n0.923403 0.570574 0.240565 O\n0.604457 0.421555 0.222306 O\n0.817098 0.395543 0.222306 O\n0.491114 0.244474 0.749682 O\n0.334820 0.507931 0.972073 O\n0.000000 0.414914 0.985386 O\n0.395543 0.817098 0.222306 O\n0.334820 0.826889 0.472073 O\n0.604457 0.182902 0.722306 O\n0.508886 0.753360 0.749682 O\n0.817098 0.421555 0.722306 O\n0.495156 0.495156 0.776270 O\n0.670602 0.094352 0.743854 O\n0.507931 0.334820 0.972073 O\n0.244474 0.491114 0.749682 O\n0.173111 0.507931 0.472073 O\n0.753360 0.244474 0.249682 O\n0.094352 0.670602 0.743854 O\n0.576250 0.670602 0.243854 O\n0.495156 0.000000 0.276270 O\n0.076597 0.647171 0.240565 O\n0.429426 0.076597 0.740565 O\n0.491114 0.246640 0.249682 O\n0.000000 0.504844 0.776270 O\n0.647171 0.570574 0.740565 O\n0.492069 0.665180 0.472073 O\n0.182902 0.578445 0.222306 O\n0.665180 0.492069 0.472073 O\n0.826889 0.334820 0.472073 O\n0.329398 0.905648 0.243854 O\n0.173111 0.665180 0.972073 O\n0.246640 0.491114 0.249682 O\n0.421555 0.604457 0.222306 O\n0.000000 0.495156 0.276270 O\n0.576250 0.905648 0.743854 O\n0.000000 0.585086 0.485386 O\n0.647171 0.076597 0.240565 O\n0.395543 0.578445 0.722306 O\n0.585086 0.585086 0.985386 O\n0.755526 0.508886 0.249682 O\n0.670602 0.576250 0.243854 O\n0.753360 0.508886 0.749682 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.3541048197822871,
"density_atomic": 0.040120127317454346,
"volume": 2691.915684749444,
"volume_molar": 15.010273303345313,
"formula_full": "Al18 P18 O72",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -854.94905743,
"energy_per_atom": -7.9161949762037045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -805.48505743,
"band_gap": 5.4968,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0355837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.110000Z",
"spacegroup": 185
}
]
}