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{
"id": "mp-1201833",
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{
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{
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{
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{
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{
"id": "mp-20792",
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"structure_string": "Ca4 In2 Pd4\n1.0\n2.886081 5.128394 0.000000\n-2.886081 5.128394 0.000000\n0.000000 2.097478 7.965057\nCa In Pd\n4 2 4\ndirect\n0.504482 0.794240 0.350402 Ca\n0.205760 0.495518 0.149598 Ca\n0.495518 0.205760 0.649598 Ca\n0.794240 0.504482 0.850402 Ca\n0.847678 0.152322 0.250000 In\n0.152322 0.847678 0.750000 In\n0.728262 0.003868 0.002791 Pd\n0.996132 0.271738 0.497209 Pd\n0.271738 0.996132 0.997209 Pd\n0.003868 0.728262 0.502791 Pd\n",
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{
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{
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{
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{
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"structure_string": "Cr4 Ga6 Se15\n1.0\n5.651928 3.365644 0.000000\n-5.651928 3.365644 0.000000\n0.000000 2.222110 15.762159\nCr Ga Se\n4 6 15\ndirect\n0.435476 0.435476 0.689864 Cr\n0.092511 0.778904 0.688443 Cr\n0.778904 0.092511 0.688443 Cr\n0.305879 0.305879 0.087571 Cr\n0.849022 0.529123 0.450584 Ga\n0.529123 0.849022 0.450584 Ga\n0.360510 0.023515 0.928453 Ga\n0.587421 0.248005 0.247029 Ga\n0.023515 0.360510 0.928453 Ga\n0.248005 0.587421 0.247029 Ga\n0.135277 0.135277 0.605522 Se\n0.658991 0.354113 0.980467 Se\n0.797745 0.460712 0.607256 Se\n0.354113 0.658991 0.980467 Se\n0.738993 0.738993 0.771758 Se\n0.460712 0.797745 0.607256 Se\n0.885460 0.885460 0.394317 Se\n0.257118 0.951013 0.194162 Se\n0.014495 0.014495 0.995575 Se\n0.408140 0.069481 0.770736 Se\n0.506188 0.202092 0.404647 Se\n0.951013 0.257118 0.194162 Se\n0.069481 0.408140 0.770736 Se\n0.202092 0.506188 0.404647 Se\n0.593839 0.593839 0.180520 Se\n",
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{
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"id": "mp-770691",
"created_at": "2022-09-04T14:41:32.553617Z",
"structure_string": "Li12 Al4 Fe4 O20\n1.0\n5.067524 0.000000 0.000000\n0.000000 5.338314 0.000000\n0.000000 0.000000 16.228865\nLi Al Fe O\n12 4 4 20\ndirect\n0.006222 0.663364 0.600903 Li\n0.006222 0.163364 0.899097 Li\n0.502839 0.328705 0.002232 Li\n0.502839 0.828705 0.497768 Li\n0.496198 0.327984 0.799161 Li\n0.496198 0.827984 0.700839 Li\n0.506222 0.336636 0.399097 Li\n0.506222 0.836636 0.100903 Li\n0.002839 0.671295 0.997768 Li\n0.002839 0.171295 0.502232 Li\n0.996198 0.172016 0.299161 Li\n0.996198 0.672016 0.200839 Li\n0.995409 0.165488 0.702412 Al\n0.995409 0.665488 0.797588 Al\n0.495409 0.334512 0.202412 Al\n0.495409 0.834512 0.297588 Al\n0.002491 0.168861 0.099433 Fe\n0.002491 0.668861 0.400567 Fe\n0.502491 0.331139 0.599433 Fe\n0.502491 0.831139 0.900567 Fe\n0.096460 0.347000 0.789458 O\n0.096460 0.847000 0.710542 O\n0.113897 0.354934 0.402463 O\n0.113897 0.854934 0.097537 O\n0.109671 0.305639 0.005531 O\n0.109671 0.805639 0.494469 O\n0.141701 0.324247 0.195783 O\n0.141701 0.824247 0.304217 O\n0.130113 0.300128 0.611167 O\n0.130113 0.800128 0.888833 O\n0.596460 0.653000 0.210542 O\n0.596460 0.153000 0.289458 O\n0.613897 0.645066 0.597537 O\n0.613897 0.145066 0.902463 O\n0.609671 0.194361 0.505531 O\n0.609671 0.694361 0.994469 O\n0.641701 0.175753 0.695783 O\n0.641701 0.675753 0.804217 O\n0.630113 0.199872 0.111167 O\n0.630113 0.699872 0.388833 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Li-O",
"density": 2.778457503709599,
"density_atomic": 0.09111123093500953,
"volume": 439.02381286597216,
"volume_molar": 6.609657995176959,
"formula_full": "Li12 Al4 Fe4 O20",
"formula_reduced": "Li3AlFeO5",
"formula_anonymous": "ABC3D5",
"energy": -262.37449258,
"energy_per_atom": -6.5593623144999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.61049258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0009586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.191000Z",
"spacegroup": 33
}
]
}