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{
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"structure_string": "K1 Ba1 Pr1 W1 O6\n1.0\n-0.000000 -4.330681 -4.330681\n4.330681 0.000000 -4.330681\n4.330681 -4.330681 -0.000000\nK Ba Pr W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 W\n0.726521 0.273479 0.273479 O\n0.273479 0.726521 0.726521 O\n0.726521 0.273479 0.726521 O\n0.273479 0.726521 0.273479 O\n0.726521 0.726521 0.273479 O\n0.273479 0.273479 0.726521 O\n",
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{
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"structure_string": "Sr4 Ti4 Fe4 Bi4 O24\n1.0\n-5.633191 -3.251658 4.633586\n8.451026 -4.880817 -0.000829\n-0.001187 6.506488 4.634368\nSr Ti Fe Bi O\n4 4 4 4 24\ndirect\n0.739391 0.492912 0.739431 Sr\n0.239425 0.492925 0.239447 Sr\n0.489411 0.992948 0.989424 Sr\n0.989423 0.992950 0.489441 Sr\n0.615474 0.743690 0.115491 Ti\n0.115489 0.743694 0.615479 Ti\n0.365422 0.243667 0.365508 Ti\n0.865423 0.243667 0.865499 Ti\n0.852355 0.234951 0.352447 Fe\n0.102321 0.734848 0.102269 Fe\n0.352379 0.234972 0.852450 Fe\n0.602421 0.734901 0.602350 Fe\n0.277540 0.518497 0.777491 Bi\n0.777534 0.518495 0.277491 Bi\n0.027465 0.018498 0.027608 Bi\n0.527447 0.018495 0.527601 Bi\n0.811840 0.240216 0.600869 O\n0.311879 0.240255 0.100900 O\n0.561833 0.740281 0.850866 O\n0.061830 0.740279 0.350865 O\n0.480751 0.480528 0.932235 O\n0.980751 0.480530 0.432233 O\n0.230770 0.980511 0.182174 O\n0.730775 0.980515 0.682181 O\n0.826528 0.691770 0.586318 O\n0.326522 0.691765 0.086314 O\n0.576546 0.191790 0.836345 O\n0.076546 0.191788 0.336342 O\n0.936730 0.474480 0.992945 O\n0.436751 0.474490 0.492957 O\n0.686815 0.974436 0.242930 O\n0.186861 0.974451 0.742941 O\n0.852363 0.756142 0.077372 O\n0.352369 0.756142 0.577378 O\n0.602369 0.256060 0.327381 O\n0.102372 0.256062 0.827383 O\n0.105848 0.699402 0.824279 O\n0.605893 0.699415 0.324330 O\n0.855833 0.199486 0.074290 O\n0.355903 0.199504 0.574347 O\n",
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{
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{
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"structure_string": "Ba4 Ca4 Gd4 Sb4 O24\n1.0\n8.421036 0.000000 0.000000\n0.000000 8.405128 0.000000\n0.000000 0.000000 8.418932\nBa Ca Gd Sb O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.000000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 -0.000000 -0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.750000 0.250000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.016823 0.195482 0.280909 O\n0.983177 0.804518 0.280909 O\n0.983177 0.195482 0.719091 O\n0.016823 0.804518 0.719091 O\n0.301802 0.016939 0.212722 O\n0.301802 0.983061 0.787278 O\n0.698198 0.983061 0.212722 O\n0.698198 0.016939 0.787278 O\n0.223874 0.275356 0.014553 O\n0.776126 0.275356 0.985447 O\n0.223874 0.724644 0.985447 O\n0.776126 0.724644 0.014553 O\n0.483177 0.304518 0.219091 O\n0.516823 0.695482 0.219091 O\n0.516823 0.304518 0.780909 O\n0.483177 0.695482 0.780909 O\n0.198198 0.483061 0.287278 O\n0.198198 0.516939 0.712722 O\n0.801802 0.516939 0.287278 O\n0.801802 0.483061 0.712722 O\n0.276126 0.224644 0.485447 O\n0.723874 0.224644 0.514553 O\n0.276126 0.775356 0.514553 O\n0.723874 0.775356 0.485447 O\n",
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"elements": [
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],
"chemical_system": "Ba-Ca-Gd-O-Sb",
"density": 6.15750628694764,
"density_atomic": 0.06712636560975782,
"volume": 595.8910427616746,
"volume_molar": 8.971349342834959,
"formula_full": "Ba4 Ca4 Gd4 Sb4 O24",
"formula_reduced": "BaCaGdSbO6",
"formula_anonymous": "ABCDE6",
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"energy_per_atom": -8.205661598999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.73846396,
"band_gap": 3.3444000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.361000Z",
"spacegroup": 48
},
{
"id": "mp-1518697",
"created_at": "2022-09-04T14:46:20.016777Z",
"structure_string": "Sr1 Eu1 Zr1 Ti1 O6\n1.0\n0.000000 -4.086529 -4.086529\n4.086529 -0.000000 -4.086529\n4.086529 -4.086529 -0.000000\nSr Eu Zr Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 0.000000 Ti\n0.757497 0.242503 0.242503 O\n0.242503 0.757497 0.757497 O\n0.757497 0.242503 0.757497 O\n0.242503 0.757497 0.242503 O\n0.757497 0.757497 0.242503 O\n0.242503 0.242503 0.757497 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Eu-O-Sr-Ti-Zr",
"density": 5.774952433285209,
"density_atomic": 0.07326663550314265,
"volume": 136.487774159782,
"volume_molar": 8.219485880092979,
"formula_full": "Sr1 Eu1 Zr1 Ti1 O6",
"formula_reduced": "SrEuZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -93.6655151,
"energy_per_atom": -9.366551509999999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -89.54351509999998,
"band_gap": 0.0064999999999999,
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"total_magnetization": 7.0000291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.905000Z",
"spacegroup": 216
}
]
}