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{
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{
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{
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"structure_string": "Ba4 Ca4 Gd4 Bi4 O24\n1.0\n8.575626 0.000000 0.000000\n0.000000 8.608100 0.000000\n0.000000 0.000000 8.588654\nBa Ca Gd Bi O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 -0.000000 0.000000 Ca\n0.255516 0.251190 0.251919 Gd\n0.744484 0.748810 0.251919 Gd\n0.744484 0.251190 0.748081 Gd\n0.255516 0.748810 0.748081 Gd\n0.743065 0.748360 0.750053 Bi\n0.256935 0.251640 0.750053 Bi\n0.256935 0.748360 0.249947 Bi\n0.743065 0.251640 0.249947 Bi\n0.990543 0.213459 0.275124 O\n0.009457 0.786541 0.275124 O\n0.009457 0.213459 0.724876 O\n0.990543 0.786541 0.724876 O\n0.303576 0.991553 0.203934 O\n0.303576 0.008447 0.796066 O\n0.696424 0.008447 0.203934 O\n0.696424 0.991553 0.796066 O\n0.222896 0.285093 0.993729 O\n0.777104 0.285093 0.006271 O\n0.222896 0.714907 0.006271 O\n0.777104 0.714907 0.993729 O\n0.506625 0.314464 0.208687 O\n0.493375 0.685536 0.208687 O\n0.493375 0.314464 0.791313 O\n0.506625 0.685536 0.791313 O\n0.206964 0.508772 0.309291 O\n0.206964 0.491228 0.690709 O\n0.793036 0.491228 0.309291 O\n0.793036 0.508772 0.690709 O\n0.304163 0.199464 0.509489 O\n0.695837 0.199464 0.490511 O\n0.304163 0.800536 0.490511 O\n0.695837 0.800536 0.509489 O\n",
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"spacegroup": 16
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{
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"structure_string": "Ba1 Ca1 Gd1 Bi1 O6\n1.0\n0.000000 -4.341063 -4.341063\n4.341063 0.000000 -4.341063\n4.341063 -4.341063 0.000000\nBa Ca Gd Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Bi\n0.756914 0.243086 0.243086 O\n0.243086 0.756914 0.756914 O\n0.756914 0.243086 0.756914 O\n0.243086 0.756914 0.243086 O\n0.756914 0.756914 0.243086 O\n0.243086 0.243086 0.756914 O\n",
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"formula_full": "Ba1 Ca1 Gd1 Bi1 O6",
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{
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"structure_string": "Ba4 Ca4 Fe4 F28\n1.0\n10.699772 0.000000 0.000000\n0.000000 5.705782 0.000000\n0.000000 0.264219 9.943887\nBa Ca Fe F\n4 4 4 28\ndirect\n0.335118 0.733775 0.507680 Ba\n0.835118 0.266225 0.992320 Ba\n0.664882 0.266225 0.492320 Ba\n0.164882 0.733775 0.007680 Ba\n0.414329 0.284030 0.827767 Ca\n0.914329 0.715970 0.672233 Ca\n0.085671 0.284030 0.327767 Ca\n0.585671 0.715970 0.172233 Ca\n0.626466 0.806933 0.805342 Fe\n0.373534 0.193067 0.194658 Fe\n0.873534 0.806933 0.305342 Fe\n0.126466 0.193067 0.694658 Fe\n0.409763 0.899094 0.101371 F\n0.025613 0.655749 0.368542 F\n0.712082 0.536374 0.728802 F\n0.287918 0.463626 0.271198 F\n0.461500 0.076556 0.353335 F\n0.795605 0.706676 0.477614 F\n0.775428 0.992416 0.741755 F\n0.961500 0.923444 0.146665 F\n0.474387 0.655749 0.868542 F\n0.212082 0.463626 0.771198 F\n0.090237 0.899094 0.601371 F\n0.590237 0.100906 0.898629 F\n0.275428 0.007584 0.758245 F\n0.961380 0.601980 0.877506 F\n0.538500 0.923444 0.646665 F\n0.038500 0.076556 0.853335 F\n0.224572 0.007584 0.258245 F\n0.909763 0.100906 0.398629 F\n0.461380 0.398020 0.622494 F\n0.974387 0.344251 0.631458 F\n0.038620 0.398020 0.122494 F\n0.724572 0.992416 0.241755 F\n0.538620 0.601980 0.377506 F\n0.295605 0.293324 0.022386 F\n0.204395 0.293324 0.522386 F\n0.704395 0.706676 0.977614 F\n0.525613 0.344251 0.131458 F\n0.787918 0.536374 0.228802 F\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Ca-F-Fe",
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"volume_molar": 9.139802043520593,
"formula_full": "Ba4 Ca4 Fe4 F28",
"formula_reduced": "BaCaFeF7",
"formula_anonymous": "ABCD7",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -224.1239782,
"band_gap": 3.8826,
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"is_magnetic": true,
"total_magnetization": 20.0002735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.899000Z",
"spacegroup": 14
},
{
"id": "mp-1519427",
"created_at": "2022-09-04T14:39:35.750995Z",
"structure_string": "Ba1 Ca1 Fe1 Bi1 O6\n1.0\n0.000000 -4.132479 -4.132479\n4.132479 -0.000000 -4.132479\n4.132479 -4.132479 0.000000\nBa Ca Fe Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Fe\n-0.000000 0.000000 0.000000 Bi\n0.743981 0.256019 0.256019 O\n0.256019 0.743981 0.743981 O\n0.743981 0.256019 0.743981 O\n0.256019 0.743981 0.256019 O\n0.743981 0.743981 0.256019 O\n0.256019 0.256019 0.743981 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-Fe-O",
"density": 6.332168380033855,
"density_atomic": 0.07084970371925566,
"volume": 141.1438506450971,
"volume_molar": 8.499881359931916,
"formula_full": "Ba1 Ca1 Fe1 Bi1 O6",
"formula_reduced": "BaCaFeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.45223061,
"energy_per_atom": -6.745223061,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -61.07423061,
"band_gap": 0.2216,
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"is_magnetic": true,
"total_magnetization": 5.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.378000Z",
"spacegroup": 216
}
]
}