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{
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{
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"formula_full": "Mg30 Al1 Co1 O32",
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{
"id": "mp-1177046",
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{
"id": "mp-1245375",
"created_at": "2022-09-04T14:47:05.719051Z",
"structure_string": "Ca22 Cr4 N20\n1.0\n15.182516 0.000000 0.000000\n0.000000 15.182516 0.000000\n0.000000 0.000000 3.572997\nCa Cr N\n22 4 20\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.972950 0.800065 0.500000 Ca\n0.027050 0.199935 0.500000 Ca\n0.527050 0.300065 0.000000 Ca\n0.472950 0.699935 0.000000 Ca\n0.800065 0.972950 0.500000 Ca\n0.199935 0.027050 0.500000 Ca\n0.300065 0.527050 0.000000 Ca\n0.699935 0.472950 0.000000 Ca\n0.657053 0.657053 0.500000 Ca\n0.342947 0.342947 0.500000 Ca\n0.842947 0.157053 0.000000 Ca\n0.157053 0.842947 0.000000 Ca\n0.372880 0.903532 0.500000 Ca\n0.627120 0.096468 0.500000 Ca\n0.127120 0.403532 0.000000 Ca\n0.872880 0.596468 0.000000 Ca\n0.903532 0.372880 0.500000 Ca\n0.096468 0.627120 0.500000 Ca\n0.403532 0.127120 0.000000 Ca\n0.596468 0.872880 0.000000 Ca\n0.303087 0.696913 0.500000 Cr\n0.696913 0.303087 0.500000 Cr\n0.196913 0.196913 0.000000 Cr\n0.803087 0.803087 0.000000 Cr\n0.081244 0.918756 0.500000 N\n0.918756 0.081244 0.500000 N\n0.418756 0.418756 0.000000 N\n0.581244 0.581244 0.000000 N\n0.491313 0.187322 0.500000 N\n0.508687 0.812678 0.500000 N\n0.008687 0.687322 0.000000 N\n0.991313 0.312678 0.000000 N\n0.187322 0.491313 0.500000 N\n0.812678 0.508687 0.500000 N\n0.687322 0.008687 0.000000 N\n0.312678 0.991313 0.000000 N\n0.223121 0.776879 0.500000 N\n0.776879 0.223121 0.500000 N\n0.276879 0.276879 0.000000 N\n0.723121 0.723121 0.000000 N\n0.384615 0.615385 0.500000 N\n0.615385 0.384615 0.500000 N\n0.115385 0.115385 0.000000 N\n0.884615 0.884615 0.000000 N\n",
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{
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"structure_string": "Ca4 Mn4 O8\n1.0\n3.322816 0.000000 0.000000\n0.000000 8.051155 0.000000\n0.000000 2.717755 7.629390\nCa Mn O\n4 4 8\ndirect\n0.250000 0.698018 0.930637 Ca\n0.750000 0.301982 0.069363 Ca\n0.750000 0.565102 0.313191 Ca\n0.250000 0.434898 0.686809 Ca\n0.750000 0.063116 0.810918 Mn\n0.750000 0.817960 0.558075 Mn\n0.250000 0.182040 0.441925 Mn\n0.250000 0.936884 0.189082 Mn\n0.750000 0.054358 0.319551 O\n0.750000 0.301796 0.562336 O\n0.250000 0.698204 0.437664 O\n0.250000 0.945642 0.680449 O\n0.250000 0.175086 0.937286 O\n0.750000 0.566881 0.808051 O\n0.750000 0.824914 0.062714 O\n0.250000 0.433119 0.191949 O\n",
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{
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{
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{
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"structure_string": "Sr1 Ca7 Ti2 Mn6 O20\n1.0\n7.896714 -0.030287 -0.049333\n-0.034742 7.768990 -0.005256\n-0.045294 -0.009177 7.962810\nSr Ca Ti Mn O\n1 7 2 6 20\ndirect\n0.238984 0.238808 0.282145 Sr\n0.230592 0.293372 0.737963 Ca\n0.236665 0.718942 0.252175 Ca\n0.217682 0.725834 0.704764 Ca\n0.747693 0.285547 0.267850 Ca\n0.749466 0.292396 0.702429 Ca\n0.733455 0.751003 0.275365 Ca\n0.745261 0.731098 0.697050 Ca\n0.976962 0.014563 0.990181 Ti\n0.548631 0.007680 0.006509 Ti\n0.995354 0.994664 0.525672 Mn\n0.987882 0.499770 0.991395 Mn\n0.993206 0.501784 0.481994 Mn\n0.497848 0.001245 0.525091 Mn\n0.493678 0.521989 0.991498 Mn\n0.491300 0.501437 0.497782 Mn\n0.983477 0.885706 0.800217 O\n0.029233 0.474609 0.231267 O\n0.958137 0.523343 0.740763 O\n0.768101 0.011994 0.105097 O\n0.577058 0.002508 0.783559 O\n0.533618 0.495532 0.747643 O\n0.131802 0.968221 0.149807 O\n0.246669 0.031170 0.574998 O\n0.236681 0.543887 0.962778 O\n0.250589 0.478127 0.514591 O\n0.748227 0.962049 0.486697 O\n0.742171 0.519114 0.055605 O\n0.732220 0.524135 0.458870 O\n0.005088 0.232760 0.921634 O\n0.964074 0.247287 0.499583 O\n0.024966 0.750766 0.459539 O\n0.468932 0.219267 0.068376 O\n0.521745 0.251939 0.457135 O\n0.481080 0.797827 0.088448 O\n0.461473 0.749626 0.463532 O\n",
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O\n0.133190 0.094767 0.731244 O\n0.633190 0.905233 0.768756 O\n0.204913 0.877652 0.627989 O\n0.704913 0.122348 0.872011 O\n0.795087 0.622348 0.127989 O\n0.295087 0.377652 0.372011 O\n0.795087 0.122348 0.372011 O\n0.295087 0.877652 0.127989 O\n0.204913 0.377652 0.872011 O\n0.704913 0.622348 0.627989 O\n0.208385 0.872424 0.895738 O\n0.708385 0.127576 0.604262 O\n0.791615 0.627576 0.395738 O\n0.291615 0.372424 0.104262 O\n0.791615 0.127576 0.104262 O\n0.291615 0.872424 0.395738 O\n0.208385 0.372424 0.604262 O\n0.708385 0.627576 0.895738 O\n0.031392 0.899905 0.693539 O\n0.531392 0.100095 0.806461 O\n0.968608 0.600095 0.193539 O\n0.468608 0.399905 0.306461 O\n0.968608 0.100095 0.306461 O\n0.468608 0.899905 0.193539 O\n0.031392 0.399905 0.806461 O\n0.531392 0.600095 0.693539 O\n0.131192 0.591951 0.515748 O\n0.631192 0.408049 0.984252 O\n0.868808 0.908049 0.015748 O\n0.368808 0.091951 0.484252 O\n0.868808 0.408049 0.484252 O\n0.368808 0.591951 0.015748 O\n0.131192 0.091951 0.984252 O\n0.631192 0.908049 0.515748 O\n0.288809 0.714069 0.520148 O\n0.788809 0.285931 0.979852 O\n0.711191 0.785931 0.020148 O\n0.211191 0.214069 0.479852 O\n0.711191 0.285931 0.479852 O\n0.211191 0.714069 0.020148 O\n0.288809 0.214069 0.979852 O\n0.788809 0.785931 0.520148 O\n0.024565 0.782994 0.868918 O\n0.524565 0.217006 0.631082 O\n0.975435 0.717006 0.368918 O\n0.475435 0.282994 0.131082 O\n0.975435 0.217006 0.131082 O\n0.475435 0.782994 0.368918 O\n0.024565 0.282994 0.631082 O\n0.524565 0.717006 0.868918 O\n0.334079 0.535666 0.510705 O\n0.834079 0.464334 0.989295 O\n0.665921 0.964334 0.010705 O\n0.165921 0.035666 0.489295 O\n0.665921 0.464334 0.489295 O\n0.165921 0.535666 0.010705 O\n0.334079 0.035666 0.989295 O\n0.834079 0.964334 0.510705 O\n0.085450 0.930146 0.809394 O\n0.585450 0.069854 0.690606 O\n0.914550 0.569854 0.309394 O\n0.414550 0.430146 0.190606 O\n0.914550 0.069854 0.190606 O\n0.414550 0.930146 0.309394 O\n0.085450 0.430146 0.690606 O\n0.585450 0.569854 0.809394 O\n0.445056 0.890190 0.689414 F\n0.945056 0.109810 0.810586 F\n0.554944 0.609810 0.189414 F\n0.054944 0.390190 0.310586 F\n0.554944 0.109810 0.310586 F\n0.054944 0.890190 0.189414 F\n0.445056 0.390190 0.810586 F\n0.945056 0.609810 0.689414 F\n0.420462 0.904880 0.811013 F\n0.920462 0.095120 0.688987 F\n0.579538 0.595120 0.311013 F\n0.079538 0.404880 0.188987 F\n0.579538 0.095120 0.188987 F\n0.079538 0.904880 0.311013 F\n0.420462 0.404880 0.688987 F\n0.920462 0.595120 0.811013 F\n0.451948 0.873505 0.964307 F\n0.951948 0.126495 0.535693 F\n0.548052 0.626495 0.464307 F\n0.048052 0.373505 0.035693 F\n0.548052 0.126495 0.035693 F\n0.048052 0.873505 0.464307 F\n0.451948 0.373505 0.535693 F\n0.951948 0.626495 0.964307 F\n0.405611 0.900497 0.540868 F\n0.905611 0.099503 0.959132 F\n0.594389 0.599503 0.040868 F\n0.094389 0.400497 0.459132 F\n0.594389 0.099503 0.459132 F\n0.094389 0.900497 0.040868 F\n0.405611 0.400497 0.959132 F\n0.905611 0.599503 0.540868 F\n",
"nsites": 288,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Na-O-P",
"density": 2.925912225446141,
"density_atomic": 0.07954302636256073,
"volume": 3620.6819525231904,
"volume_molar": 7.5709223490577395,
"formula_full": "Na80 Fe16 P32 O128 F32",
"formula_reduced": "Na5FeP2(O4F)2",
"formula_anonymous": "AB2C2D5E8",
"energy": -1858.50830281,
"energy_per_atom": -6.453153829201389,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1719.69230281,
"band_gap": 2.4129,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0001978,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.852000Z",
"spacegroup": 61
}
]
}