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{
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{
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:47:06.107373Z",
"structure_string": "Zr12 Te4\n1.0\n-5.704528 5.704528 2.841869\n5.704528 -5.704528 2.841869\n5.704528 5.704528 -2.841869\nZr Te\n12 4\ndirect\n0.871439 0.686100 0.978966 Zr\n0.313900 0.292866 0.185339 Zr\n0.107527 0.128561 0.814661 Zr\n0.707134 0.892473 0.021034 Zr\n0.381484 0.004787 0.339327 Zr\n0.995213 0.334540 0.376697 Zr\n0.957843 0.618516 0.623303 Zr\n0.665460 0.042157 0.660673 Zr\n0.421960 0.018202 0.969501 Zr\n0.981798 0.951299 0.403758 Zr\n0.547541 0.578040 0.596242 Zr\n0.048701 0.452459 0.030499 Zr\n0.812043 0.491939 0.256509 Te\n0.508061 0.764570 0.320104 Te\n0.444465 0.187957 0.679896 Te\n0.235430 0.555535 0.743491 Te\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zr",
"Te"
],
"chemical_system": "Te-Zr",
"density": 7.205173898444283,
"density_atomic": 0.043253026806459725,
"volume": 369.91630832204424,
"volume_molar": 13.923050488343186,
"formula_full": "Zr12 Te4",
"formula_reduced": "Zr3Te",
"formula_anonymous": "AB3",
"energy": -124.83321918,
"energy_per_atom": -7.80207619875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.14521918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.103096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.029000Z",
"spacegroup": 82
},
{
"id": "mp-1099824",
"created_at": "2022-09-04T14:47:10.256991Z",
"structure_string": "Ba7 Sr1 Cu8 O24\n1.0\n7.995818 0.000000 0.000000\n0.000000 7.995818 0.000000\n0.000000 0.000000 7.995818\nBa Sr Cu O\n7 1 8 24\ndirect\n0.500000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sr\n0.249976 0.750024 0.249976 Cu\n0.249976 0.750024 0.750024 Cu\n0.249976 0.249976 0.249976 Cu\n0.249976 0.249976 0.750024 Cu\n0.750024 0.750024 0.249976 Cu\n0.750024 0.750024 0.750024 Cu\n0.750024 0.249976 0.249976 Cu\n0.750024 0.249976 0.750024 Cu\n0.500000 0.750470 0.249530 O\n0.500000 0.750470 0.750470 O\n0.500000 0.249530 0.249530 O\n0.500000 0.249530 0.750470 O\n0.000000 0.755307 0.244693 O\n0.000000 0.755307 0.755307 O\n0.000000 0.244693 0.244693 O\n0.000000 0.244693 0.755307 O\n0.244693 0.000000 0.244693 O\n0.244693 0.000000 0.755307 O\n0.249530 0.500000 0.249530 O\n0.249530 0.500000 0.750470 O\n0.755307 0.000000 0.244693 O\n0.755307 0.000000 0.755307 O\n0.750470 0.500000 0.249530 O\n0.750470 0.500000 0.750470 O\n0.249530 0.750470 0.500000 O\n0.244693 0.755307 0.000000 O\n0.249530 0.249530 0.500000 O\n0.244693 0.244693 0.000000 O\n0.750470 0.750470 0.500000 O\n0.755307 0.755307 0.000000 O\n0.750470 0.249530 0.500000 O\n0.755307 0.244693 0.000000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Sr",
"density": 6.305865226800688,
"density_atomic": 0.07824764773710954,
"volume": 511.19747566583646,
"volume_molar": 7.696257886540855,
"formula_full": "Ba7 Sr1 Cu8 O24",
"formula_reduced": "Ba7Sr(CuO3)8",
"formula_anonymous": "AB7C8D24",
"energy": -233.38345523,
"energy_per_atom": -5.83458638075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.89545523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9824071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.965000Z",
"spacegroup": 221
}
]
}