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{
"id": "mp-1445639",
"created_at": "2022-09-04T14:46:36.182792Z",
"structure_string": "La2 Zn1 W1 O6\n1.0\n4.855472 -2.906588 0.000000\n4.855472 2.906588 0.000000\n3.115526 0.000000 4.724125\nLa Zn W O\n2 1 1 6\ndirect\n0.750261 0.750261 0.750261 La\n0.249739 0.249739 0.249739 La\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 W\n0.754472 0.339960 0.152855 O\n0.152855 0.754472 0.339960 O\n0.339960 0.152855 0.754472 O\n0.245528 0.660040 0.847145 O\n0.660040 0.847145 0.245528 O\n0.847145 0.245528 0.660040 O\n",
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{
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{
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"structure_string": "La1 In1 Cu2\n1.0\n0.000000 3.441160 3.441160\n3.441160 0.000000 3.441160\n3.441160 3.441160 0.000000\nLa In Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n",
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{
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"formula_full": "Cr4 Re4 O16",
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{
"id": "mp-4585",
"created_at": "2022-09-04T14:44:07.337141Z",
"structure_string": "Pr12 Fe26 Au2\n1.0\n-4.028091 4.028091 11.661963\n4.028091 -4.028091 11.661963\n4.028091 4.028091 -11.661963\nPr Fe Au\n12 26 2\ndirect\n0.106584 0.106584 0.000000 Pr\n0.022122 0.850171 0.500000 Pr\n0.977878 0.149829 0.500000 Pr\n0.649829 0.477878 0.500000 Pr\n0.477878 0.977878 0.828049 Pr\n0.149829 0.649829 0.171951 Pr\n0.850171 0.350171 0.828049 Pr\n0.522122 0.022122 0.171951 Pr\n0.350171 0.522122 0.500000 Pr\n0.606584 0.606584 0.000000 Pr\n0.893416 0.893416 0.000000 Pr\n0.393416 0.393416 0.000000 Pr\n0.709628 0.433615 0.143243 Fe\n0.707380 0.980392 0.500000 Fe\n0.292620 0.019608 0.500000 Fe\n0.519608 0.792620 0.500000 Fe\n0.792620 0.292620 0.273012 Fe\n0.019608 0.519608 0.726988 Fe\n0.980392 0.480392 0.273012 Fe\n0.207380 0.707380 0.726988 Fe\n0.480392 0.207380 0.500000 Fe\n0.879894 0.737393 0.500000 Fe\n0.120106 0.262607 0.500000 Fe\n0.762607 0.620106 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.066385 0.790372 0.856757 Fe\n0.790372 0.933615 0.723988 Fe\n0.209628 0.066385 0.276012 Fe\n0.433615 0.290372 0.723988 Fe\n0.566385 0.709628 0.276012 Fe\n0.290372 0.566385 0.856757 Fe\n0.262607 0.762607 0.142501 Fe\n0.933615 0.209628 0.143243 Fe\n0.237393 0.379894 0.500000 Fe\n0.379894 0.879894 0.142501 Fe\n0.737393 0.237393 0.857499 Fe\n0.620106 0.120106 0.857499 Fe\n0.250000 0.250000 0.000000 Au\n0.750000 0.750000 0.000000 Au\n",
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"volume": 756.8855205039686,
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"formula_full": "Pr12 Fe26 Au2",
"formula_reduced": "Pr6Fe13Au",
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{
"id": "mp-1227645",
"created_at": "2022-09-04T14:42:10.954323Z",
"structure_string": "Ba1 Sr1 Hf2 O6\n1.0\n-2.942971 2.942971 4.187634\n2.942971 -2.942971 4.187634\n2.942971 2.942971 -4.187634\nBa Sr Hf O\n1 1 2 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Hf\n0.750000 0.250000 0.500000 Hf\n0.026305 0.026305 0.557173 O\n0.469132 0.469132 0.442827 O\n0.973695 0.530868 0.000000 O\n0.530868 0.973695 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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{
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"structure_string": "Nb3 Cr1\n1.0\n4.136382 0.000000 0.000000\n0.000000 4.136382 0.000000\n0.000000 0.000000 4.136382\nNb Cr\n3 1\ndirect\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Cr\n",
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{
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"structure_string": "Bi12 O8 F20\n1.0\n5.958696 0.000000 0.000000\n0.000000 8.423308 0.000000\n0.000000 4.257202 12.857743\nBi O F\n12 8 20\ndirect\n0.425999 0.250000 0.000000 Bi\n0.574001 0.750000 0.000000 Bi\n0.025172 0.424529 0.143306 Bi\n0.457925 0.122573 0.294240 Bi\n0.974828 0.924529 0.143306 Bi\n0.542075 0.622573 0.294240 Bi\n0.000923 0.250000 0.500000 Bi\n0.999077 0.750000 0.500000 Bi\n0.457925 0.377427 0.705760 Bi\n0.025172 0.075471 0.856694 Bi\n0.542075 0.877427 0.705760 Bi\n0.974828 0.575471 0.856694 Bi\n0.215577 0.030149 0.002764 O\n0.784423 0.530149 0.002764 O\n0.243750 0.178547 0.158032 O\n0.756250 0.678547 0.158032 O\n0.243750 0.321453 0.841968 O\n0.756250 0.821453 0.841968 O\n0.215577 0.469851 0.997236 O\n0.784423 0.969851 0.997236 O\n0.770737 0.211398 0.163287 F\n0.229263 0.711398 0.163287 F\n0.428073 0.426652 0.218855 F\n0.125029 0.214636 0.347077 F\n0.571927 0.926652 0.218855 F\n0.728575 0.380526 0.367338 F\n0.874971 0.714636 0.347077 F\n0.271425 0.880526 0.367338 F\n0.234633 0.464916 0.450687 F\n0.234633 0.035084 0.549313 F\n0.765367 0.964916 0.450687 F\n0.765367 0.535084 0.549313 F\n0.728575 0.119474 0.632662 F\n0.125029 0.285364 0.652923 F\n0.271425 0.619474 0.632662 F\n0.428073 0.073348 0.781145 F\n0.874971 0.785364 0.652923 F\n0.571927 0.573348 0.781145 F\n0.770737 0.288602 0.836713 F\n0.229263 0.788602 0.836713 F\n",
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{
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"structure_string": "Ce1 Si3 Os1\n1.0\n-2.106527 2.106527 4.998531\n2.106527 -2.106527 4.998531\n2.106527 2.106527 -4.998531\nCe Si Os\n1 3 1\ndirect\n0.998374 0.998374 0.000000 Ce\n0.421492 0.421492 0.000000 Si\n0.266317 0.766317 0.500000 Si\n0.766317 0.266317 0.500000 Si\n0.656500 0.656500 0.000000 Os\n",
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"id": "mp-645339",
"created_at": "2022-09-04T14:46:07.455278Z",
"structure_string": "Fe20 C8\n1.0\n4.522894 0.000000 0.000000\n0.000000 5.004117 0.000000\n0.000000 3.481494 11.468742\nFe C\n20 8\ndirect\n0.162072 0.426633 0.653366 Fe\n0.837928 0.573367 0.346634 Fe\n0.832115 0.152104 0.536542 Fe\n0.167885 0.152104 0.036542 Fe\n0.328345 0.064247 0.848199 Fe\n0.832115 0.847896 0.963458 Fe\n0.837928 0.426633 0.153366 Fe\n0.187698 0.000000 0.250000 Fe\n0.162072 0.573367 0.846634 Fe\n0.328345 0.935753 0.651801 Fe\n0.671655 0.064247 0.348199 Fe\n0.665407 0.650526 0.536937 Fe\n0.167885 0.847896 0.463458 Fe\n0.334593 0.650526 0.036937 Fe\n0.334593 0.349474 0.463063 Fe\n0.665407 0.349474 0.963063 Fe\n0.812302 0.000000 0.750000 Fe\n0.671655 0.935753 0.151801 Fe\n0.674950 0.500000 0.750000 Fe\n0.325050 0.500000 0.250000 Fe\n0.440319 0.283795 0.135891 C\n0.440319 0.716205 0.364109 C\n0.932287 0.780263 0.637559 C\n0.067713 0.780263 0.137559 C\n0.932287 0.219737 0.862441 C\n0.559681 0.716205 0.864109 C\n0.067713 0.219737 0.362441 C\n0.559681 0.283795 0.635891 C\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Fe",
"C"
],
"chemical_system": "C-Fe",
"density": 7.759702922401435,
"density_atomic": 0.10786942990730834,
"volume": 259.5730785270698,
"volume_molar": 5.5828057728448135,
"formula_full": "Fe20 C8",
"formula_reduced": "Fe5C2",
"formula_anonymous": "A2B5",
"energy": -241.51402931,
"energy_per_atom": -8.625501046785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.51402931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.7962002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.081000Z",
"spacegroup": 13
}
]
}