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{
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{
"id": "mp-1183556",
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{
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{
"id": "mp-1209479",
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"structure_string": "Sb8 N8 Cl8 F24\n1.0\n7.414918 0.000000 0.000000\n0.000000 8.956369 0.000000\n0.000000 0.000000 16.476821\nSb N Cl F\n8 8 8 24\ndirect\n0.138291 0.977876 0.175282 Sb\n0.861709 0.022124 0.824718 Sb\n0.361709 0.022124 0.675282 Sb\n0.861709 0.477876 0.324718 Sb\n0.638291 0.977876 0.324718 Sb\n0.138291 0.522124 0.675282 Sb\n0.638291 0.522124 0.824718 Sb\n0.361709 0.477876 0.175282 Sb\n0.177848 0.191065 0.451784 N\n0.822152 0.808935 0.548216 N\n0.322152 0.808935 0.951784 N\n0.822152 0.691065 0.048216 N\n0.677848 0.191065 0.048216 N\n0.177848 0.308935 0.951784 N\n0.677848 0.308935 0.548216 N\n0.322152 0.691065 0.451784 N\n0.010892 0.412851 0.173016 Cl\n0.989108 0.587149 0.826984 Cl\n0.489108 0.587149 0.673016 Cl\n0.989108 0.912851 0.326984 Cl\n0.510892 0.412851 0.326984 Cl\n0.010892 0.087149 0.673016 Cl\n0.510892 0.087149 0.826984 Cl\n0.489108 0.912851 0.173016 Cl\n0.166787 0.033415 0.063774 F\n0.833213 0.966585 0.936226 F\n0.333213 0.966585 0.563774 F\n0.833213 0.533415 0.436226 F\n0.666787 0.033415 0.436226 F\n0.166787 0.466585 0.563774 F\n0.666787 0.466585 0.936226 F\n0.333213 0.533415 0.063774 F\n0.382343 0.021560 0.334625 F\n0.617657 0.978440 0.665375 F\n0.117657 0.978440 0.834625 F\n0.617657 0.521560 0.165375 F\n0.882343 0.021560 0.165375 F\n0.382343 0.478440 0.834625 F\n0.882343 0.478440 0.665375 F\n0.117657 0.521560 0.334625 F\n0.385729 0.265477 0.159490 F\n0.614271 0.734523 0.840510 F\n0.114271 0.734523 0.659490 F\n0.614271 0.765477 0.340510 F\n0.885729 0.265477 0.340510 F\n0.385729 0.234523 0.659490 F\n0.885729 0.234523 0.840510 F\n0.114271 0.765477 0.159490 F\n",
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{
"id": "mp-1186424",
"created_at": "2022-09-04T14:48:29.373102Z",
"structure_string": "Pd3 F1\n1.0\n0.000000 3.090055 3.090055\n3.090055 0.000000 3.090055\n3.090055 3.090055 0.000000\nPd F\n3 1\ndirect\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 F\n",
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{
"id": "mp-19855",
"created_at": "2022-09-04T14:48:29.309647Z",
"structure_string": "Cr28 C12\n1.0\n4.505687 0.000000 0.000000\n0.000000 6.944503 0.000000\n0.000000 0.000000 12.038149\nCr C\n28 12\ndirect\n0.058855 0.064905 0.811683 Cr\n0.558855 0.435095 0.688317 Cr\n0.941145 0.564905 0.188317 Cr\n0.441145 0.935095 0.311683 Cr\n0.941145 0.935095 0.188317 Cr\n0.441145 0.564905 0.311683 Cr\n0.058855 0.435095 0.811683 Cr\n0.558855 0.064905 0.688317 Cr\n0.250489 0.067019 0.021619 Cr\n0.750489 0.432981 0.478381 Cr\n0.749511 0.567019 0.978381 Cr\n0.249511 0.932981 0.521619 Cr\n0.749511 0.932981 0.978381 Cr\n0.249511 0.567019 0.521619 Cr\n0.250489 0.432981 0.021619 Cr\n0.750489 0.067019 0.478381 Cr\n0.241715 0.750000 0.916765 Cr\n0.741715 0.750000 0.583235 Cr\n0.758285 0.250000 0.083235 Cr\n0.258285 0.250000 0.416765 Cr\n0.257518 0.750000 0.704137 Cr\n0.757518 0.750000 0.795863 Cr\n0.742482 0.250000 0.295863 Cr\n0.242482 0.250000 0.204137 Cr\n0.442145 0.750000 0.126616 Cr\n0.942145 0.750000 0.373384 Cr\n0.557855 0.250000 0.873384 Cr\n0.057855 0.250000 0.626616 Cr\n0.531737 0.033447 0.155776 C\n0.031737 0.466553 0.344224 C\n0.468263 0.533447 0.844224 C\n0.968263 0.966553 0.655776 C\n0.468263 0.966553 0.844224 C\n0.968263 0.533447 0.655776 C\n0.531737 0.466553 0.155776 C\n0.031737 0.033447 0.344224 C\n0.033870 0.750000 0.062867 C\n0.533870 0.750000 0.437133 C\n0.966130 0.250000 0.937133 C\n0.466130 0.250000 0.562867 C\n",
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{
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"created_at": "2022-09-04T14:48:29.321093Z",
"structure_string": "V2 Ir6\n1.0\n2.732930 -4.733574 0.000000\n2.732930 4.733574 0.000000\n0.000000 0.000000 4.357791\nV Ir\n2 6\ndirect\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n0.167503 0.335006 0.250000 Ir\n0.664994 0.832497 0.250000 Ir\n0.167503 0.832497 0.250000 Ir\n0.832497 0.664994 0.750000 Ir\n0.335006 0.167503 0.750000 Ir\n0.832497 0.167503 0.750000 Ir\n",
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{
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"structure_string": "Mg14 Cr1 Fe1\n1.0\n6.327592 -0.000000 0.000000\n-3.163796 5.479855 -0.000000\n-0.000000 -0.000000 9.911816\nMg Cr Fe\n14 1 1\ndirect\n0.166581 0.833290 0.125000 Mg\n0.168340 0.834170 0.625000 Mg\n0.666710 0.333419 0.125000 Mg\n0.665830 0.331660 0.625000 Mg\n0.666710 0.833290 0.125000 Mg\n0.665830 0.834170 0.625000 Mg\n0.327128 0.172872 0.371390 Mg\n0.327128 0.172872 0.878610 Mg\n0.327128 0.654257 0.371390 Mg\n0.327128 0.654257 0.878610 Mg\n0.845743 0.172872 0.371390 Mg\n0.845743 0.172872 0.878610 Mg\n0.833333 0.666667 0.374921 Mg\n0.833333 0.666667 0.875079 Mg\n0.166667 0.333333 0.625000 Cr\n0.166667 0.333333 0.125000 Fe\n",
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{
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"id": "mp-1239258",
"created_at": "2022-09-04T14:48:29.316538Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n7.121306 0.000000 0.000000\n0.000000 6.488736 0.000000\n0.000000 1.893315 12.298841\nTa Cr Cu S\n2 6 4 16\ndirect\n0.250000 0.507435 0.822016 Ta\n0.750000 0.492565 0.177984 Ta\n0.750000 0.012195 0.273112 Cr\n0.250000 0.987805 0.726888 Cr\n0.250000 0.121099 0.929464 Cr\n0.750000 0.878901 0.070536 Cr\n0.750000 0.392313 0.429669 Cr\n0.250000 0.607687 0.570331 Cr\n0.250000 0.165366 0.403635 Cu\n0.750000 0.834634 0.596365 Cu\n0.750000 0.256182 0.896469 Cu\n0.250000 0.743818 0.103531 Cu\n0.477593 0.220692 0.807638 S\n0.522407 0.779308 0.192362 S\n0.535970 0.273304 0.316636 S\n0.464030 0.726696 0.683364 S\n0.035970 0.726696 0.683364 S\n0.964030 0.273304 0.316636 S\n0.977593 0.779308 0.192362 S\n0.022407 0.220692 0.807638 S\n0.250000 0.815891 0.423318 S\n0.750000 0.184109 0.576682 S\n0.750000 0.628863 0.973604 S\n0.250000 0.371137 0.026396 S\n0.750000 0.210689 0.080085 S\n0.250000 0.789311 0.919915 S\n0.250000 0.265916 0.571391 S\n0.750000 0.734084 0.428609 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ta",
"density": 4.210737607873017,
"density_atomic": 0.04926903905512616,
"volume": 568.3082223030847,
"volume_molar": 12.222971820623384,
"formula_full": "Ta2 Cr6 Cu4 S16",
"formula_reduced": "TaCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -182.8542814,
"energy_per_atom": -6.530510049999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.8062814,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9998178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:22.036000Z",
"spacegroup": 11
}
]
}