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{
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{
"id": "mp-631304",
"created_at": "2022-09-04T14:46:58.360894Z",
"structure_string": "K1 Nb2 Se1\n1.0\n0.000000 3.378746 3.378746\n3.378746 0.000000 3.378746\n3.378746 3.378746 0.000000\nK Nb Se\n1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.250000 Nb\n0.500000 0.500000 0.500000 Se\n",
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{
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"formula_full": "Ta1 Mn2 Ga1",
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{
"id": "mp-1213474",
"created_at": "2022-09-04T14:46:58.371096Z",
"structure_string": "Cu12 Bi2 As6 O42\n1.0\n6.941298 -12.022681 0.000000\n6.941298 12.022681 0.000000\n0.000000 0.000000 5.782656\nCu Bi As O\n12 2 6 42\ndirect\n0.686841 0.098134 0.998344 Cu\n0.313159 0.901866 0.001656 Cu\n0.411294 0.313159 0.998344 Cu\n0.313159 0.901866 0.498344 Cu\n0.588706 0.686841 0.001656 Cu\n0.686841 0.098134 0.501656 Cu\n0.901866 0.588706 0.998344 Cu\n0.588706 0.686841 0.498344 Cu\n0.098134 0.411294 0.001656 Cu\n0.411294 0.313159 0.501656 Cu\n0.098134 0.411294 0.498344 Cu\n0.901866 0.588706 0.501656 Cu\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n0.851555 0.343631 0.750000 As\n0.148445 0.656369 0.250000 As\n0.492076 0.148445 0.750000 As\n0.507924 0.851555 0.250000 As\n0.656369 0.507924 0.750000 As\n0.343631 0.492076 0.250000 As\n0.955179 0.119212 0.750000 O\n0.044821 0.880788 0.250000 O\n0.164033 0.044821 0.750000 O\n0.835967 0.955179 0.250000 O\n0.880788 0.835967 0.750000 O\n0.119212 0.164033 0.250000 O\n0.557934 0.747780 0.750000 O\n0.442066 0.252220 0.250000 O\n0.189846 0.442066 0.750000 O\n0.810154 0.557934 0.250000 O\n0.252220 0.810154 0.750000 O\n0.747780 0.189846 0.250000 O\n0.631447 0.007124 0.750000 O\n0.368553 0.992876 0.250000 O\n0.375677 0.368553 0.750000 O\n0.624323 0.631447 0.250000 O\n0.992876 0.624323 0.750000 O\n0.007124 0.375677 0.250000 O\n0.993969 0.383850 0.750000 O\n0.006031 0.616150 0.250000 O\n0.389881 0.006031 0.750000 O\n0.610119 0.993969 0.250000 O\n0.616150 0.610119 0.750000 O\n0.383850 0.389881 0.250000 O\n0.822839 0.395254 0.990393 O\n0.177161 0.604746 0.009607 O\n0.572415 0.177161 0.990393 O\n0.177161 0.604746 0.490393 O\n0.427585 0.822839 0.009607 O\n0.822839 0.395254 0.509607 O\n0.604746 0.427585 0.990393 O\n0.427585 0.822839 0.490393 O\n0.395254 0.572415 0.009607 O\n0.572415 0.177161 0.509607 O\n0.395254 0.572415 0.490393 O\n0.604746 0.427585 0.509607 O\n0.783702 0.195389 0.750000 O\n0.216298 0.804611 0.250000 O\n0.411687 0.216298 0.750000 O\n0.588313 0.783702 0.250000 O\n0.804611 0.588313 0.750000 O\n0.195389 0.411687 0.250000 O\n",
"nsites": 62,
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"elements": [
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"Bi",
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],
"chemical_system": "As-Bi-Cu-O",
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"density_atomic": 0.06423804605617955,
"volume": 965.1601162615958,
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"formula_full": "Cu12 Bi2 As6 O42",
"formula_reduced": "Cu6Bi(AsO7)3",
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"energy": -342.53723436,
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"updated_at": "2021-11-28T01:37:45.652000Z",
"spacegroup": 176
},
{
"id": "mp-753263",
"created_at": "2022-09-04T14:46:58.390101Z",
"structure_string": "Li3 Cr2 Cu1 O6\n1.0\n15.295137 -0.067073 -0.041025\n9.350791 2.781208 -0.026938\n9.350791 1.242819 2.488221\nLi Cr Cu O\n3 2 1 6\ndirect\n0.166667 0.500000 0.500000 Li\n0.509255 0.494980 0.494980 Li\n0.824078 0.505020 0.505020 Li\n0.004738 0.995625 0.995625 Cr\n0.328596 0.004375 0.004375 Cr\n0.666667 0.000000 0.000000 Cu\n0.244007 0.259014 0.259014 O\n0.577101 0.260866 0.260866 O\n0.089326 0.740986 0.740986 O\n0.920195 0.253780 0.253780 O\n0.413138 0.746220 0.746220 O\n0.756232 0.739134 0.739134 O\n",
"nsites": 12,
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"elements": [
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"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-Li-O",
"density": 4.350909760238343,
"density_atomic": 0.11057256504880306,
"volume": 108.52601632876653,
"volume_molar": 5.4463245537824205,
"formula_full": "Li3 Cr2 Cu1 O6",
"formula_reduced": "Li3Cr2CuO6",
"formula_anonymous": "AB2C3D6",
"energy": -83.437419,
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"updated_at": "2021-11-28T01:37:47.963000Z",
"spacegroup": 12
},
{
"id": "mp-1095969",
"created_at": "2022-09-04T14:46:58.390326Z",
"structure_string": "Mn1 Nb2 Cr1\n1.0\n-4.859752 5.313667 7.493754\n4.859752 -5.313667 7.493754\n4.859752 5.313667 -7.493754\nMn Nb Cr\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.264983 0.264983 Nb\n0.000000 0.735017 0.735017 Nb\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 4,
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"elements": [
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"volume": 774.0479504914167,
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"formula_full": "Mn1 Nb2 Cr1",
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"updated_at": "2021-11-28T01:37:48.276000Z",
"spacegroup": 71
},
{
"id": "mp-1246128",
"created_at": "2022-09-04T14:46:58.405506Z",
"structure_string": "Mg14 Ge2 N12\n1.0\n0.000000 -5.524165 0.000000\n-5.225008 -2.762083 -5.868098\n5.225008 -2.762083 -5.868098\nMg Ge N\n14 2 12\ndirect\n0.281914 0.959186 0.040814 Mg\n0.718086 0.040814 0.959186 Mg\n0.218086 0.459186 0.540814 Mg\n0.781914 0.540814 0.459186 Mg\n0.705407 0.151543 0.615014 Mg\n0.528036 0.615014 0.151543 Mg\n0.794593 0.884986 0.348457 Mg\n0.971964 0.348457 0.884986 Mg\n0.294593 0.848457 0.384986 Mg\n0.471964 0.384986 0.848457 Mg\n0.205407 0.115014 0.651543 Mg\n0.028036 0.651543 0.115014 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.750000 0.250000 0.250000 Ge\n0.250000 0.750000 0.750000 Ge\n0.038129 0.059399 0.276637 N\n0.625835 0.276637 0.059399 N\n0.461871 0.223363 0.440601 N\n0.874165 0.440601 0.223363 N\n0.961871 0.940601 0.723363 N\n0.374165 0.723363 0.940601 N\n0.538129 0.776637 0.559399 N\n0.125835 0.559399 0.776637 N\n0.857256 0.344797 0.655203 N\n0.142744 0.655203 0.344797 N\n0.642744 0.844797 0.155203 N\n0.357256 0.155203 0.844797 N\n",
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"elements": [
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"Ge",
"N"
],
"chemical_system": "Ge-Mg-N",
"density": 3.2040581156144388,
"density_atomic": 0.08265651222760129,
"volume": 338.7512882578419,
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"formula_full": "Mg14 Ge2 N12",
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"energy": -152.82709244999998,
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"spacegroup": 72
},
{
"id": "mp-1176983",
"created_at": "2022-09-04T14:46:58.409382Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.591489 0.000000 0.000000\n-0.095094 8.778950 0.000000\n-0.213644 -0.056502 12.045675\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.065215 0.486994 0.347481 Li\n0.079214 0.913434 0.690426 Li\n0.180808 0.220336 0.178189 Li\n0.320107 0.721998 0.322402 Li\n0.419828 0.412878 0.809364 Li\n0.434951 0.989172 0.153695 Li\n0.565109 0.014183 0.846646 Li\n0.580517 0.585954 0.191301 Li\n0.680075 0.278987 0.678058 Li\n0.820198 0.780103 0.821981 Li\n0.920782 0.085949 0.309802 Li\n0.934697 0.513082 0.652590 Li\n0.252982 0.035336 0.391428 Mn\n0.752275 0.027434 0.107353 Mn\n0.243340 0.973141 0.895656 V\n0.245248 0.534529 0.108734 V\n0.254464 0.471844 0.605174 V\n0.744742 0.965861 0.608249 V\n0.745390 0.528042 0.395006 V\n0.755411 0.464490 0.890662 V\n0.040423 0.751132 0.490810 P\n0.113685 0.617304 0.847521 P\n0.116854 0.887425 0.147952 P\n0.384963 0.116798 0.650812 P\n0.385682 0.389135 0.353154 P\n0.458628 0.252404 0.009612 P\n0.541843 0.750287 0.989431 P\n0.614796 0.610297 0.647195 P\n0.613520 0.881297 0.347290 P\n0.884813 0.110467 0.853090 P\n0.885478 0.380928 0.151588 P\n0.957978 0.249995 0.509570 P\n0.052122 0.110428 0.897461 O\n0.046384 0.129050 0.445181 O\n0.054547 0.335306 0.600392 O\n0.057496 0.420153 0.189534 O\n0.097953 0.639337 0.582096 O\n0.124136 0.793701 0.830191 O\n0.139085 0.579288 0.970002 O\n0.130367 0.006225 0.248248 O\n0.175096 0.730042 0.188270 O\n0.186570 0.821883 0.434707 O\n0.229512 0.528746 0.775348 O\n0.237649 0.950142 0.063053 O\n0.265325 0.449104 0.438542 O\n0.269402 0.028018 0.723523 O\n0.312954 0.324771 0.064506 O\n0.327493 0.230305 0.311993 O\n0.362161 0.079840 0.526961 O\n0.372287 0.505816 0.254343 O\n0.375721 0.293191 0.669117 O\n0.401166 0.140019 0.916993 O\n0.445901 0.834992 0.900315 O\n0.444319 0.917904 0.307723 O\n0.447484 0.609569 0.602935 O\n0.450379 0.631054 0.055844 O\n0.550169 0.373476 0.945346 O\n0.552850 0.390613 0.397563 O\n0.556869 0.078106 0.687173 O\n0.550332 0.170151 0.101844 O\n0.601257 0.862669 0.083568 O\n0.624923 0.704644 0.330807 O\n0.627770 0.493299 0.745798 O\n0.637462 0.920307 0.470253 O\n0.672413 0.769392 0.687572 O\n0.685138 0.677787 0.933888 O\n0.732060 0.972061 0.277787 O\n0.735179 0.550323 0.561935 O\n0.762720 0.049161 0.936813 O\n0.770263 0.469467 0.224142 O\n0.813317 0.178633 0.567066 O\n0.829180 0.269205 0.812741 O\n0.872744 0.994033 0.752988 O\n0.860882 0.420432 0.029840 O\n0.877464 0.202881 0.167505 O\n0.900555 0.361874 0.418222 O\n0.941494 0.578233 0.810591 O\n0.944700 0.665350 0.399539 O\n0.949496 0.871552 0.554796 O\n0.951238 0.886253 0.102731 O\n",
"nsites": 80,
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"elements": [
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],
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"volume": 908.5360310049854,
"volume_molar": 6.839164830304683,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -612.68863265,
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"updated_at": "2021-11-28T01:37:49.243000Z",
"spacegroup": 1
},
{
"id": "mp-753119",
"created_at": "2022-09-04T14:46:58.450237Z",
"structure_string": "Cs1 W3 O9\n1.0\n3.772373 -6.533942 0.000000\n3.772373 6.533942 0.000000\n0.000000 0.000000 3.887459\nCs W O\n1 3 9\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.500000 W\n0.500000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 O\n0.789160 0.210840 0.500000 O\n0.789160 0.578320 0.500000 O\n0.421680 0.210840 0.500000 O\n0.500000 0.500000 0.000000 O\n0.578320 0.789160 0.500000 O\n0.500000 0.000000 0.000000 O\n0.210840 0.421680 0.500000 O\n0.210840 0.789160 0.500000 O\n",
"nsites": 13,
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{
"id": "mp-1099085",
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"structure_string": "Ca1 Ce1 Mg14\n1.0\n3.341705 -5.601932 0.000000\n3.341705 5.601932 0.000000\n0.000000 0.000000 10.503632\nCa Ce Mg\n1 1 14\ndirect\n0.664527 0.335473 0.000000 Ca\n0.163592 0.836408 0.000000 Ce\n0.666406 0.333594 0.500000 Mg\n0.166900 0.833100 0.500000 Mg\n0.665733 0.829083 0.000000 Mg\n0.665988 0.832745 0.500000 Mg\n0.170917 0.334267 0.000000 Mg\n0.167255 0.334012 0.500000 Mg\n0.835297 0.669423 0.253805 Mg\n0.835297 0.669423 0.746195 Mg\n0.330577 0.164703 0.253805 Mg\n0.330577 0.164703 0.746195 Mg\n0.834999 0.165001 0.250528 Mg\n0.834999 0.165001 0.749472 Mg\n0.333472 0.666528 0.250081 Mg\n0.333472 0.666528 0.749919 Mg\n",
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{
"id": "mp-759751",
"created_at": "2022-09-04T14:46:58.369204Z",
"structure_string": "Li4 Mn12 O4 F32\n1.0\n5.735326 0.000000 0.000000\n0.000000 5.137873 0.000000\n0.000000 3.838197 22.836749\nLi Mn O F\n4 12 4 32\ndirect\n0.015718 0.100175 0.466332 Li\n0.984282 0.100175 0.966332 Li\n0.512893 0.881776 0.035498 Li\n0.487107 0.881776 0.535498 Li\n0.145256 0.770151 0.756778 Mn\n0.041034 0.623240 0.381383 Mn\n0.028334 0.868368 0.119514 Mn\n0.958966 0.623240 0.881383 Mn\n0.971666 0.868368 0.619514 Mn\n0.854744 0.770151 0.256778 Mn\n0.739484 0.377641 0.745817 Mn\n0.532262 0.360132 0.116916 Mn\n0.528469 0.113423 0.383557 Mn\n0.471531 0.113423 0.883557 Mn\n0.467738 0.360132 0.616916 Mn\n0.260516 0.377641 0.245817 Mn\n0.045935 0.532486 0.304677 O\n0.029600 0.651258 0.196222 O\n0.954065 0.532486 0.804677 O\n0.970400 0.651258 0.696222 O\n0.286691 0.926512 0.353226 F\n0.279055 0.145451 0.148903 F\n0.218381 0.297785 0.912043 F\n0.253007 0.634692 0.584691 F\n0.013551 0.084830 0.045958 F\n0.014588 0.746193 0.452060 F\n0.012012 0.093368 0.250638 F\n0.987988 0.093368 0.750638 F\n0.985412 0.746193 0.952060 F\n0.986449 0.084830 0.545958 F\n0.781619 0.297785 0.412043 F\n0.746993 0.634692 0.084691 F\n0.713309 0.926512 0.853226 F\n0.720945 0.145451 0.648903 F\n0.784868 0.850039 0.347220 F\n0.783063 0.068241 0.145635 F\n0.715651 0.683730 0.590136 F\n0.751295 0.340962 0.915452 F\n0.523327 0.351013 0.310998 F\n0.538181 0.473243 0.191014 F\n0.556959 0.894116 0.246316 F\n0.513527 0.886702 0.454573 F\n0.512169 0.240949 0.046153 F\n0.486473 0.886702 0.954573 F\n0.487831 0.240949 0.546153 F\n0.443041 0.894116 0.746316 F\n0.476673 0.351013 0.810998 F\n0.461819 0.473243 0.691014 F\n0.248705 0.340962 0.415452 F\n0.284349 0.683730 0.090136 F\n0.215132 0.850039 0.847220 F\n0.216937 0.068241 0.645635 F\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.3533761385952685,
"density_atomic": 0.07727296764727543,
"volume": 672.9390831391665,
"volume_molar": 7.793334387633468,
"formula_full": "Li4 Mn12 O4 F32",
"formula_reduced": "LiMn3OF8",
"formula_anonymous": "ABC3D8",
"energy": -337.76268186,
"energy_per_atom": -6.4954361896153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.21468186,
"band_gap": 0.2583,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0644485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.928000Z",
"spacegroup": 7
},
{
"id": "mp-644442",
"created_at": "2022-09-04T14:46:58.371611Z",
"structure_string": "Sn2 H4 N4 O6 F4\n1.0\n2.611881 7.698473 0.000000\n-2.611881 7.698473 0.000000\n0.000000 2.248503 6.395068\nSn H N O F\n2 4 4 6 4\ndirect\n0.993107 0.093063 0.224483 Sn\n0.906937 0.006893 0.775517 Sn\n0.329335 0.432383 0.113283 H\n0.567617 0.670665 0.886717 H\n0.188273 0.334039 0.167408 H\n0.665961 0.811727 0.832592 H\n0.256280 0.375480 0.224598 N\n0.624520 0.743720 0.775402 N\n0.548208 0.699333 0.387442 N\n0.300667 0.451792 0.612558 N\n0.478507 0.665877 0.265311 O\n0.334123 0.521493 0.734689 O\n0.366597 0.923836 0.456832 O\n0.076164 0.633403 0.543168 O\n0.789578 0.501647 0.426035 O\n0.498353 0.210422 0.573965 O\n0.175998 0.824002 0.000000 F\n0.711731 0.288269 0.000000 F\n0.107877 0.236832 0.028230 F\n0.763168 0.892123 0.971770 F\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sn",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-Sn",
"density": 3.0312550740583544,
"density_atomic": 0.0777672704815058,
"volume": 257.1776002445179,
"volume_molar": 7.743798544957487,
"formula_full": "Sn2 H4 N4 O6 F4",
"formula_reduced": "SnH2N2O3F2",
"formula_anonymous": "AB2C2D2E3",
"energy": -109.10399705,
"energy_per_atom": -5.4551998525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.13399705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9758696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.401000Z",
"spacegroup": 5
},
{
"id": "mp-1186845",
"created_at": "2022-09-04T14:46:58.372687Z",
"structure_string": "Pu1 Mg16 Al12\n1.0\n5.309657 -7.636166 0.000000\n5.309657 7.636166 0.000000\n-5.672414 0.000000 7.370700\nPu Mg Al\n1 16 12\ndirect\n0.626363 0.626363 0.626363 Pu\n0.343162 0.002935 0.002935 Mg\n0.279734 0.682969 0.682969 Mg\n0.998405 0.998405 0.998405 Mg\n0.724438 0.393884 0.393884 Mg\n0.998416 0.609128 0.309309 Mg\n0.609128 0.309309 0.998416 Mg\n0.393884 0.724438 0.393884 Mg\n0.002936 0.343162 0.002935 Mg\n0.309309 0.998416 0.609128 Mg\n0.682969 0.682969 0.279734 Mg\n0.682969 0.279734 0.682969 Mg\n0.309309 0.609128 0.998416 Mg\n0.002935 0.002935 0.343162 Mg\n0.393884 0.393884 0.724438 Mg\n0.609128 0.998416 0.309309 Mg\n0.998416 0.309309 0.609128 Mg\n0.830130 0.191108 0.191108 Al\n0.195264 0.376396 0.376396 Al\n0.992294 0.810960 0.633852 Al\n0.376396 0.376396 0.195264 Al\n0.633852 0.992294 0.810960 Al\n0.810960 0.992294 0.633852 Al\n0.191108 0.191108 0.830130 Al\n0.191108 0.830130 0.191108 Al\n0.810960 0.633852 0.992294 Al\n0.633852 0.810960 0.992294 Al\n0.376396 0.195264 0.376396 Al\n0.992294 0.633852 0.810960 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Pu",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Pu",
"density": 2.657819338035545,
"density_atomic": 0.04851962543544332,
"volume": 597.6962876307709,
"volume_molar": 12.411762675317068,
"formula_full": "Pu1 Mg16 Al12",
"formula_reduced": "Pu(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -86.19151799,
"energy_per_atom": -2.97212131,
"energy_above_hull": null,
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"energy_uncorrected": -86.19151799,
"band_gap": 0.0,
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"total_magnetization": 6.024222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.432000Z",
"spacegroup": 160
}
]
}