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{
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{
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{
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{
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"structure_string": "Ba2 Zn1 Re1 O6\n1.0\n0.000000 4.106090 4.106090\n4.106090 0.000000 4.106090\n4.106090 4.106090 0.000000\nBa Zn Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Re\n0.262483 0.262483 0.737517 O\n0.737517 0.262483 0.262483 O\n0.262483 0.737517 0.262483 O\n0.262483 0.737517 0.737517 O\n0.737517 0.262483 0.737517 O\n0.737517 0.737517 0.262483 O\n",
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{
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"created_at": "2022-09-04T14:48:26.149473Z",
"structure_string": "Na2 Cu1 H4 C4 O10\n1.0\n3.607787 0.000000 0.000000\n1.804279 7.376579 0.000000\n1.370950 2.720390 9.065360\nNa Cu H C O\n2 1 4 4 10\ndirect\n0.309864 0.701265 0.573423 Na\n0.690136 0.298735 0.426577 Na\n0.000000 0.000000 0.000000 Cu\n0.559800 0.470959 0.807648 H\n0.440200 0.529041 0.192352 H\n0.674275 0.676275 0.827702 H\n0.325725 0.323725 0.172298 H\n0.959657 0.780291 0.275720 C\n0.040343 0.219709 0.724280 C\n0.265666 0.971702 0.254510 C\n0.734334 0.028298 0.745490 C\n0.808233 0.765440 0.162788 O\n0.191767 0.234560 0.837212 O\n0.336646 0.093322 0.125173 O\n0.663354 0.906678 0.874827 O\n0.874844 0.655133 0.396410 O\n0.125156 0.344867 0.603590 O\n0.425797 0.998648 0.357370 O\n0.574203 0.001352 0.642630 O\n0.709412 0.603405 0.757424 O\n0.290588 0.396595 0.242576 O\n",
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{
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"structure_string": "Pr4 N8 Cl20\n1.0\n0.000000 0.000000 -10.203428\n0.000000 -8.705982 0.000000\n-9.962532 0.000000 0.000000\nPr N Cl\n4 8 20\ndirect\n0.551705 0.750000 0.958689 Pr\n0.448295 0.250000 0.041312 Pr\n0.051705 0.250000 0.541311 Pr\n0.948295 0.750000 0.458688 Pr\n0.436727 0.403113 0.595121 N\n0.563273 0.596887 0.404879 N\n0.936727 0.596887 0.904879 N\n0.563273 0.903113 0.404879 N\n0.063273 0.403113 0.095121 N\n0.436727 0.096887 0.595121 N\n0.063273 0.096887 0.095121 N\n0.936727 0.903113 0.904879 N\n0.411395 0.750000 0.737186 Cl\n0.588605 0.250000 0.262814 Cl\n0.911395 0.250000 0.762814 Cl\n0.088605 0.750000 0.237186 Cl\n0.642435 0.446287 0.928210 Cl\n0.357565 0.553713 0.071790 Cl\n0.142435 0.553713 0.571790 Cl\n0.357565 0.946287 0.071790 Cl\n0.857565 0.446287 0.428210 Cl\n0.642435 0.053713 0.928210 Cl\n0.857565 0.053713 0.428210 Cl\n0.142435 0.946287 0.571790 Cl\n0.000247 0.750000 0.943989 Cl\n0.999753 0.250000 0.056011 Cl\n0.500247 0.250000 0.556011 Cl\n0.499753 0.750000 0.443989 Cl\n0.770821 0.750000 0.738198 Cl\n0.229179 0.250000 0.261802 Cl\n0.270821 0.250000 0.761802 Cl\n0.729179 0.750000 0.238198 Cl\n",
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"id": "mp-9901",
"created_at": "2022-09-04T14:48:26.112522Z",
"structure_string": "Sc6 Co4 Si6\n1.0\n1.963037 -4.967497 0.000000\n1.963037 4.967497 0.000000\n0.000000 0.000000 12.802442\nSc Co Si\n6 4 6\ndirect\n0.857025 0.142975 0.750000 Sc\n0.579864 0.420136 0.613107 Sc\n0.579864 0.420136 0.886893 Sc\n0.420136 0.579864 0.113107 Sc\n0.142975 0.857025 0.250000 Sc\n0.420136 0.579864 0.386893 Sc\n0.284734 0.715266 0.583166 Co\n0.715266 0.284734 0.083166 Co\n0.284734 0.715266 0.916834 Co\n0.715266 0.284734 0.416834 Co\n0.836058 0.163942 0.250000 Si\n0.113645 0.886355 0.459230 Si\n0.113645 0.886355 0.040770 Si\n0.886355 0.113645 0.540770 Si\n0.163942 0.836058 0.750000 Si\n0.886355 0.113645 0.959230 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sc",
"Co",
"Si"
],
"chemical_system": "Co-Sc-Si",
"density": 4.482373087418241,
"density_atomic": 0.0640812642203212,
"volume": 249.68296419667297,
"volume_molar": 9.397662223540031,
"formula_full": "Sc6 Co4 Si6",
"formula_reduced": "Sc3Co2Si3",
"formula_anonymous": "A2B3C3",
"energy": -111.92300193,
"energy_per_atom": -6.995187620625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.34900193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:14.553000Z",
"spacegroup": 63
}
]
}