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{
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{
"id": "mp-1216431",
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"structure_string": "V2 Cr2 Cu4 O8\n1.0\n3.064978 0.000058 -0.000114\n0.000200 10.689598 0.061459\n1.532290 0.925972 5.724803\nV Cr Cu O\n2 2 4 8\ndirect\n0.249993 0.375884 0.500016 V\n0.250011 0.874121 0.499981 V\n0.749998 0.624998 0.500008 Cr\n0.749969 0.125004 0.500010 Cr\n0.500389 0.249580 0.999115 Cu\n0.500353 0.749201 0.999172 Cu\n0.999623 0.000423 0.000871 Cu\n0.999654 0.500777 0.000843 Cu\n0.161186 0.028065 0.677707 O\n0.160705 0.529370 0.678706 O\n0.338794 0.221936 0.322296 O\n0.339312 0.720639 0.321283 O\n0.662646 0.274687 0.674742 O\n0.662065 0.774079 0.675898 O\n0.837947 0.475927 0.324097 O\n0.837355 0.975311 0.325257 O\n",
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{
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"structure_string": "Sr2 Mn2 Bi4\n1.0\n4.607162 0.002408 0.000218\n0.002408 4.607180 0.000209\n2.305337 2.305325 11.441269\nSr Mn Bi\n2 2 4\ndirect\n0.882406 0.882418 0.235240 Sr\n0.117571 0.117582 0.764763 Sr\n0.749739 0.250202 0.500044 Mn\n0.250324 0.749800 0.499946 Mn\n0.999987 0.500000 0.000004 Bi\n0.499988 0.000001 0.999999 Bi\n0.677622 0.677626 0.644893 Bi\n0.322363 0.322371 0.355109 Bi\n",
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{
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{
"id": "mp-1222851",
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"structure_string": "La1 Gd1 N2\n1.0\n6.055506 -1.818837 0.000000\n6.055506 1.818837 0.000000\n5.509199 0.000000 3.102588\nLa Gd N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Gd\n0.253927 0.253927 0.253927 N\n0.746073 0.746073 0.746073 N\n",
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{
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{
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"structure_string": "Mg2 Al2\n1.0\n2.494266 -4.320196 0.000000\n2.494266 4.320196 0.000000\n0.000000 0.000000 5.501044\nMg Al\n2 2\ndirect\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n",
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{
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"structure_string": "Sm1 Ag2 Sn1\n1.0\n0.000000 3.557853 3.557853\n3.557853 0.000000 3.557853\n3.557853 3.557853 0.000000\nSm Ag Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Sn\n",
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{
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{
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"structure_string": "Ba4 Zn4 Cl16\n1.0\n7.319732 0.000000 0.000000\n0.000000 9.732455 0.000000\n0.000000 0.000000 10.142197\nBa Zn Cl\n4 4 16\ndirect\n0.318115 0.750000 0.750000 Ba\n0.181885 0.750000 0.250000 Ba\n0.681885 0.250000 0.250000 Ba\n0.818115 0.250000 0.750000 Ba\n0.250000 0.174503 0.000000 Zn\n0.250000 0.325497 0.500000 Zn\n0.750000 0.825497 0.000000 Zn\n0.750000 0.674503 0.500000 Zn\n0.506144 0.192506 0.534395 Cl\n0.506144 0.307494 0.965605 Cl\n0.993856 0.192506 0.465605 Cl\n0.993856 0.307494 0.034395 Cl\n0.493856 0.807494 0.465605 Cl\n0.493856 0.692506 0.034395 Cl\n0.006144 0.807494 0.534395 Cl\n0.006144 0.692506 0.965605 Cl\n0.835261 0.552061 0.317221 Cl\n0.835261 0.947939 0.182779 Cl\n0.664739 0.552061 0.682779 Cl\n0.664739 0.947939 0.817221 Cl\n0.164739 0.447939 0.682779 Cl\n0.164739 0.052061 0.817221 Cl\n0.335261 0.447939 0.317221 Cl\n0.335261 0.052061 0.182779 Cl\n",
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{
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{
"id": "mp-1215822",
"created_at": "2022-09-04T14:43:04.828220Z",
"structure_string": "Zn4 Fe4 B4 O16\n1.0\n3.135353 0.000000 0.000000\n0.000000 9.370163 0.000000\n0.000000 0.000000 9.389032\nZn Fe B O\n4 4 4 16\ndirect\n0.500000 0.116039 0.812419 Zn\n0.500000 0.616039 0.187581 Zn\n0.500000 0.100533 0.448361 Zn\n0.500000 0.600533 0.551639 Zn\n0.000000 0.875401 0.683164 Fe\n0.000000 0.375401 0.316836 Fe\n0.000000 0.897160 0.056944 Fe\n0.000000 0.397160 0.943056 Fe\n0.500000 0.170126 0.127523 B\n0.500000 0.670126 0.872477 B\n0.000000 0.842781 0.373054 B\n0.000000 0.342781 0.626946 B\n0.500000 0.022674 0.117096 O\n0.500000 0.522674 0.882904 O\n0.000000 0.987413 0.371314 O\n0.000000 0.487413 0.628686 O\n0.500000 0.993352 0.635227 O\n0.500000 0.493352 0.364773 O\n0.000000 0.972838 0.866240 O\n0.000000 0.472838 0.133760 O\n0.500000 0.238032 0.258415 O\n0.500000 0.738032 0.741585 O\n0.000000 0.770208 0.241217 O\n0.000000 0.270208 0.758783 O\n0.500000 0.248331 0.999933 O\n0.500000 0.748331 0.000067 O\n0.000000 0.765110 0.500831 O\n0.000000 0.265110 0.499169 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-O-Zn",
"density": 4.721167811545586,
"density_atomic": 0.1015087833466138,
"volume": 275.83819918706615,
"volume_molar": 5.9326302231765355,
"formula_full": "Zn4 Fe4 B4 O16",
"formula_reduced": "ZnFeBO4",
"formula_anonymous": "ABCD4",
"energy": -203.14437555,
"energy_per_atom": -7.255156269642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.12837555,
"band_gap": 1.1035999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9898842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.796000Z",
"spacegroup": 26
}
]
}