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{
"id": "mp-775155",
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"structure_string": "Li12 Fe3 O3 F15\n1.0\n2.577151 -4.463756 0.000000\n2.577151 4.463756 0.000000\n0.000000 0.000000 14.433778\nLi Fe O F\n12 3 3 15\ndirect\n0.122335 0.552222 0.497962 Li\n0.447778 0.570113 0.831295 Li\n0.770938 0.557353 0.173462 Li\n0.429887 0.877665 0.164629 Li\n0.793701 0.886104 0.000963 Li\n0.764305 0.917082 0.508035 Li\n0.082918 0.847223 0.841369 Li\n0.113896 0.907597 0.334297 Li\n0.786415 0.229062 0.840129 Li\n0.092403 0.206299 0.667630 Li\n0.152777 0.235695 0.174702 Li\n0.442647 0.213585 0.506795 Li\n0.779981 0.529731 0.660208 Fe\n0.749750 0.220019 0.326874 Fe\n0.470269 0.250250 0.993541 Fe\n0.737278 0.539692 0.918882 O\n0.802414 0.262722 0.585549 O\n0.460308 0.197586 0.252215 O\n0.079507 0.529091 0.756954 F\n0.086082 0.543997 0.244345 F\n0.456003 0.542084 0.577678 F\n0.470909 0.550416 0.090287 F\n0.449584 0.920493 0.423621 F\n0.457916 0.913918 0.911011 F\n0.813494 0.551706 0.413207 F\n0.805341 0.866715 0.748826 F\n0.811189 0.922217 0.248896 F\n0.738211 0.186506 0.079874 F\n0.077783 0.888972 0.582230 F\n0.133285 0.938626 0.082159 F\n0.111028 0.188811 0.915563 F\n0.061374 0.194659 0.415492 F\n0.448294 0.261789 0.746540 F\n",
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"volume": 332.08581819263725,
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"formula_full": "Li12 Fe3 O3 F15",
"formula_reduced": "Li4FeOF5",
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"updated_at": "2021-11-28T01:35:53.663000Z",
"spacegroup": 144
},
{
"id": "mp-12657",
"created_at": "2022-09-04T14:42:51.500647Z",
"structure_string": "Hf4 Al8\n1.0\n2.624055 -4.544996 0.000000\n2.624055 4.544996 0.000000\n0.000000 0.000000 8.727153\nHf Al\n4 8\ndirect\n0.333333 0.666667 0.436319 Hf\n0.666667 0.333333 0.936319 Hf\n0.666667 0.333333 0.563681 Hf\n0.333333 0.666667 0.063681 Hf\n0.170569 0.341139 0.750000 Al\n0.829431 0.170569 0.250000 Al\n0.341139 0.170569 0.250000 Al\n0.658861 0.829431 0.750000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.829431 0.658861 0.250000 Al\n0.170569 0.829431 0.750000 Al\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Al-Hf",
"density": 7.417121001506864,
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"volume": 208.16562963638663,
"volume_molar": 10.446689358869566,
"formula_full": "Hf4 Al8",
"formula_reduced": "HfAl2",
"formula_anonymous": "AB2",
"energy": -75.08919377,
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"spacegroup": 194
},
{
"id": "mp-1196809",
"created_at": "2022-09-04T14:42:51.506032Z",
"structure_string": "Pr3 Mn18 Sn18\n1.0\n-2.756900 4.580247 14.292551\n2.756900 -4.580247 14.292551\n2.756900 4.580247 -14.292551\nPr Mn Sn\n3 18 18\ndirect\n0.169126 0.669126 0.500000 Pr\n0.830874 0.330874 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.751224 0.500000 0.251224 Mn\n0.248776 0.500000 0.748776 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.083561 0.833552 0.250009 Mn\n0.416457 0.166448 0.250009 Mn\n0.583543 0.833552 0.749991 Mn\n0.916439 0.166448 0.749991 Mn\n0.834567 0.333380 0.001090 Mn\n0.667711 0.666620 0.501187 Mn\n0.332289 0.833476 0.998910 Mn\n0.165433 0.166524 0.498813 Mn\n0.165433 0.666620 0.998910 Mn\n0.332289 0.333380 0.498813 Mn\n0.667711 0.166524 0.001090 Mn\n0.834567 0.833476 0.501187 Mn\n0.056282 0.556282 0.500000 Sn\n0.943718 0.443718 0.500000 Sn\n0.555429 0.555429 0.000000 Sn\n0.444571 0.444571 0.000000 Sn\n0.112191 0.112191 0.000000 Sn\n0.887809 0.887809 0.000000 Sn\n0.609977 0.109977 0.500000 Sn\n0.390023 0.890023 0.500000 Sn\n0.224475 0.224475 0.000000 Sn\n0.775525 0.775525 0.000000 Sn\n0.719019 0.219019 0.500000 Sn\n0.280981 0.780981 0.500000 Sn\n0.664648 0.000000 0.664648 Sn\n0.335352 0.000000 0.335352 Sn\n0.830443 0.666125 0.164318 Sn\n0.498193 0.333875 0.164318 Sn\n0.501807 0.666125 0.835682 Sn\n0.169557 0.333875 0.835682 Sn\n",
"nsites": 39,
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"elements": [
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],
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"density": 8.162073771189183,
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"volume": 721.9043424630536,
"volume_molar": 11.147204014276292,
"formula_full": "Pr3 Mn18 Sn18",
"formula_reduced": "Pr(MnSn)6",
"formula_anonymous": "AB6C6",
"energy": -255.95287648,
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"spacegroup": 71
},
{
"id": "mp-1096890",
"created_at": "2022-09-04T14:42:51.505868Z",
"structure_string": "Cr4 N8\n1.0\n4.387294 3.763474 0.000000\n-4.387294 3.763474 0.000000\n0.000000 3.122900 6.232076\nCr N\n4 8\ndirect\n0.211129 0.215059 0.777299 Cr\n0.784941 0.788871 0.222701 Cr\n0.218882 0.581315 0.364843 Cr\n0.418685 0.781118 0.635157 Cr\n0.209987 0.790013 0.500000 N\n0.942096 0.057904 0.000000 N\n0.723676 0.865619 0.451900 N\n0.134381 0.276324 0.548100 N\n0.369948 0.479666 0.808893 N\n0.520334 0.630052 0.191107 N\n0.002009 0.616318 0.234509 N\n0.383682 0.997991 0.765491 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 2.5822735711497757,
"density_atomic": 0.058308631843715514,
"volume": 205.80143317654188,
"volume_molar": 10.328043326657241,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -105.21210084999998,
"energy_per_atom": -8.767675070833333,
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"updated_at": "2021-11-28T01:35:59.454000Z",
"spacegroup": 5
},
{
"id": "mp-1073369",
"created_at": "2022-09-04T14:42:51.506482Z",
"structure_string": "Mg4 Si8\n1.0\n3.668918 0.000000 0.000000\n-1.766001 5.674978 0.000000\n-0.330224 -2.625330 10.717073\nMg Si\n4 8\ndirect\n0.435789 0.487498 0.645202 Mg\n0.227790 0.965840 0.868143 Mg\n0.772210 0.034160 0.131857 Mg\n0.564211 0.512502 0.354798 Mg\n0.547115 0.595448 0.913349 Si\n0.088005 0.809768 0.581216 Si\n0.911995 0.190232 0.418784 Si\n0.452885 0.404552 0.086651 Si\n0.731509 0.089249 0.621130 Si\n0.909055 0.334331 0.827482 Si\n0.090945 0.665669 0.172518 Si\n0.268491 0.910751 0.378870 Si\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.3955050687418966,
"density_atomic": 0.05377777991044231,
"volume": 223.14048701868964,
"volume_molar": 11.198195184012516,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -47.831837830000005,
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"spacegroup": 2
},
{
"id": "mp-1028136",
"created_at": "2022-09-04T14:42:51.512148Z",
"structure_string": "Rb1 Mg14 Mn1\n1.0\n6.490804 -0.000000 0.000000\n-3.245402 5.621200 -0.000000\n-0.000000 -0.000000 10.423732\nRb Mg Mn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Rb\n0.154913 0.827456 0.125000 Mg\n0.177294 0.838646 0.625000 Mg\n0.672544 0.345087 0.125000 Mg\n0.661354 0.322706 0.625000 Mg\n0.672544 0.827456 0.125000 Mg\n0.661354 0.838646 0.625000 Mg\n0.329507 0.170493 0.342555 Mg\n0.329507 0.170493 0.907445 Mg\n0.329507 0.659015 0.342555 Mg\n0.329507 0.659015 0.907445 Mg\n0.840985 0.170493 0.342555 Mg\n0.840985 0.170493 0.907445 Mg\n0.833333 0.666667 0.383613 Mg\n0.833333 0.666667 0.866387 Mg\n0.166667 0.333333 0.125000 Mn\n",
"nsites": 16,
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"elements": [
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"Mg",
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],
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"density": 2.098701274691682,
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"volume": 380.32140572779997,
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"formula_full": "Rb1 Mg14 Mn1",
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"spacegroup": 187
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{
"id": "mp-861555",
"created_at": "2022-09-04T14:42:51.515503Z",
"structure_string": "Na6 Co10 O20\n1.0\n4.256106 2.457238 0.010288\n2.874280 -6.593631 5.522993\n4.273157 -5.785964 -5.522956\nNa Co O\n6 10 20\ndirect\n0.412726 0.648747 0.151252 Na\n0.912752 0.148751 0.651249 Na\n0.915954 0.346929 0.850119 Na\n0.415961 0.846921 0.350111 Na\n0.415960 0.449891 0.953075 Na\n0.915955 0.949885 0.453072 Na\n0.501906 0.904245 0.895757 Co\n0.499460 0.497754 0.502908 Co\n0.499464 0.297091 0.302245 Co\n0.000722 0.602937 0.596846 Co\n0.000731 0.203154 0.197062 Co\n0.002035 0.404251 0.395749 Co\n0.999354 0.997747 0.002920 Co\n0.999346 0.797079 0.802257 Co\n0.500687 0.102937 0.096849 Co\n0.500679 0.703150 0.697063 Co\n0.686318 0.486701 0.313298 O\n0.186166 0.986684 0.813321 O\n0.803188 0.812770 0.987232 O\n0.303348 0.312777 0.487223 O\n0.191394 0.189744 0.007280 O\n0.691420 0.689753 0.507283 O\n0.691426 0.292716 0.110245 O\n0.191378 0.792718 0.610259 O\n0.705566 0.091565 0.909363 O\n0.205673 0.591572 0.409367 O\n0.205676 0.390631 0.208426 O\n0.705562 0.890632 0.708434 O\n0.307370 0.912039 0.087609 O\n0.807472 0.412039 0.587587 O\n0.307363 0.712397 0.887964 O\n0.807474 0.212413 0.387961 O\n0.804351 0.610606 0.787914 O\n0.304399 0.110616 0.287925 O\n0.304392 0.512075 0.689384 O\n0.804366 0.012087 0.189391 O\n",
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"formula_full": "Na6 Co10 O20",
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"energy": -230.93055048,
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"spacegroup": 8
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{
"id": "mp-1217102",
"created_at": "2022-09-04T14:42:51.663777Z",
"structure_string": "Ti3 Nb1 Al2 C2\n1.0\n1.533945 -2.656871 0.000000\n1.533945 2.656871 0.000000\n0.000000 0.000000 13.861284\nTi Nb Al C\n3 1 2 2\ndirect\n0.333333 0.666667 0.586275 Ti\n0.333333 0.666667 0.916459 Ti\n0.666667 0.333333 0.083110 Ti\n0.666667 0.333333 0.411132 Nb\n0.666667 0.333333 0.751528 Al\n0.333333 0.666667 0.246919 Al\n0.000000 0.000000 0.504862 C\n0.000000 0.000000 0.999716 C\n",
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"formula_full": "Ti3 Nb1 Al2 C2",
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{
"id": "mp-1214705",
"created_at": "2022-09-04T14:42:51.518081Z",
"structure_string": "Ba4 Mn2 Al4 Cu2 F28\n1.0\n2.631282 6.961289 0.000000\n-2.631282 6.961289 0.000000\n0.000000 0.539799 14.541557\nBa Mn Al Cu F\n4 2 4 2 28\ndirect\n0.628957 0.748747 0.878804 Ba\n0.371043 0.251253 0.121196 Ba\n0.251253 0.371043 0.621196 Ba\n0.748747 0.628957 0.378804 Ba\n0.925001 0.074999 0.750000 Mn\n0.074999 0.925001 0.250000 Mn\n0.601598 0.635536 0.625943 Al\n0.398402 0.364464 0.374057 Al\n0.364464 0.398402 0.874057 Al\n0.635536 0.601598 0.125943 Al\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.574614 0.420025 0.655925 F\n0.425386 0.579975 0.344075 F\n0.579975 0.425386 0.844075 F\n0.420025 0.574614 0.155925 F\n0.659669 0.827215 0.595875 F\n0.340331 0.172785 0.404125 F\n0.172785 0.340331 0.904125 F\n0.827215 0.659669 0.095875 F\n0.326695 0.902102 0.703967 F\n0.673305 0.097898 0.296033 F\n0.097898 0.673305 0.796033 F\n0.902102 0.326695 0.203967 F\n0.625308 0.109778 0.952692 F\n0.374692 0.890222 0.047308 F\n0.890222 0.374692 0.547308 F\n0.109778 0.625308 0.452692 F\n0.379211 0.787961 0.524746 F\n0.620789 0.212039 0.475254 F\n0.212039 0.620789 0.975254 F\n0.787961 0.379211 0.024746 F\n0.537475 0.147526 0.780189 F\n0.462525 0.852474 0.219811 F\n0.852474 0.462525 0.719811 F\n0.147526 0.537475 0.280189 F\n0.894104 0.991245 0.120785 F\n0.105896 0.008755 0.879215 F\n0.008755 0.105896 0.379215 F\n0.991245 0.894104 0.620785 F\n",
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{
"id": "mp-1093992",
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"structure_string": "Zr2 N2\n1.0\n1.603820 -2.777897 0.000000\n1.603820 2.777897 0.000000\n0.000000 0.000000 5.520387\nZr N\n2 2\ndirect\n0.666667 0.333333 0.750000 Zr\n0.333333 0.666667 0.250000 Zr\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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"updated_at": "2021-11-28T01:36:00.225000Z",
"spacegroup": 194
},
{
"id": "mp-25812",
"created_at": "2022-09-04T14:42:51.522251Z",
"structure_string": "Li2 V4 P10 O32\n1.0\n6.815726 0.000000 0.000000\n0.000000 5.082187 0.000000\n0.000000 0.073088 18.860856\nLi V P O\n2 4 10 32\ndirect\n0.348470 0.729652 0.529241 Li\n0.651530 0.729652 0.029241 Li\n0.817679 0.732780 0.592943 V\n0.182321 0.732780 0.092943 V\n0.821161 0.258371 0.906904 V\n0.178839 0.258371 0.406904 V\n0.526413 0.250066 0.630472 P\n0.473587 0.250066 0.130472 P\n0.534454 0.747177 0.869763 P\n0.873685 0.227444 0.079621 P\n0.465546 0.747177 0.369763 P\n0.258724 0.009066 0.249606 P\n0.741276 0.009066 0.749606 P\n0.871302 0.772255 0.422325 P\n0.126315 0.227444 0.579621 P\n0.128698 0.772255 0.922325 P\n0.151207 0.851058 0.194680 O\n0.944774 0.053838 0.430208 O\n0.597123 0.216425 0.711005 O\n0.391299 0.036580 0.083765 O\n0.962220 0.392148 0.611114 O\n0.848793 0.851058 0.694680 O\n0.037780 0.392148 0.111114 O\n0.608701 0.036580 0.583765 O\n0.589575 0.816343 0.789083 O\n0.364394 0.929012 0.422511 O\n0.296315 0.218886 0.641038 O\n0.306379 0.798252 0.864550 O\n0.635606 0.929012 0.922511 O\n0.858687 0.158348 0.802703 O\n0.410425 0.816343 0.289083 O\n0.558448 0.533198 0.607960 O\n0.920062 0.935064 0.069033 O\n0.017463 0.584415 0.389222 O\n0.982537 0.584415 0.889222 O\n0.221616 0.358539 0.514162 O\n0.079938 0.935064 0.569033 O\n0.428118 0.458452 0.382445 O\n0.055226 0.053838 0.930208 O\n0.773499 0.673929 0.490672 O\n0.703685 0.218886 0.141038 O\n0.226501 0.673929 0.990672 O\n0.141313 0.158348 0.302703 O\n0.402877 0.216425 0.211005 O\n0.778384 0.358539 0.014162 O\n0.693621 0.798252 0.364550 O\n0.441552 0.533198 0.107960 O\n0.571882 0.458452 0.882445 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.641761555031484,
"density_atomic": 0.07347119000863891,
"volume": 653.3173070200177,
"volume_molar": 8.196601632955588,
"formula_full": "Li2 V4 P10 O32",
"formula_reduced": "LiV2P5O16",
"formula_anonymous": "AB2C5D16",
"energy": -381.47018383,
"energy_per_atom": -7.9472954964583336,
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"updated_at": "2021-11-28T01:35:53.877000Z",
"spacegroup": 7
},
{
"id": "mp-1181150",
"created_at": "2022-09-04T14:42:50.994409Z",
"structure_string": "Mn10 H16 S2 O24\n1.0\n7.067754 -0.377033 -1.747656\n-2.326766 9.295214 -2.107271\n0.093074 -0.776305 9.057409\nMn H S O\n10 16 2 24\ndirect\n0.959627 0.222440 0.534526 Mn\n0.785545 0.909970 0.822172 Mn\n0.015273 0.430169 0.310158 Mn\n0.044004 0.660718 0.094068 Mn\n0.312546 0.943231 0.878017 Mn\n0.040373 0.777560 0.465474 Mn\n0.955996 0.339282 0.905932 Mn\n0.214455 0.090030 0.177828 Mn\n0.687454 0.056769 0.121983 Mn\n0.984727 0.569831 0.689842 Mn\n0.383434 0.047641 0.787777 H\n0.688844 0.624546 0.760965 H\n0.434496 0.582350 0.936178 H\n0.674009 0.251686 0.342354 H\n0.491025 0.345260 0.051622 H\n0.325991 0.748314 0.657646 H\n0.045310 0.834924 0.976506 H\n0.508975 0.654740 0.948378 H\n0.917352 0.869578 0.216042 H\n0.082648 0.130422 0.783958 H\n0.954690 0.165076 0.023494 H\n0.565504 0.417650 0.063822 H\n0.311156 0.375454 0.239035 H\n0.616566 0.952359 0.212223 H\n0.268405 0.443118 0.601762 H\n0.731595 0.556882 0.398238 H\n0.468396 0.727113 0.410234 S\n0.531604 0.272887 0.589766 S\n0.560300 0.898261 0.918888 O\n0.067802 0.983927 0.835551 O\n0.167398 0.848208 0.060122 O\n0.204544 0.767169 0.681529 O\n0.932198 0.016073 0.164449 O\n0.819398 0.698642 0.785901 O\n0.930211 0.778860 0.244413 O\n0.795456 0.232831 0.318471 O\n0.544055 0.852506 0.362674 O\n0.871880 0.562265 0.445594 O\n0.439700 0.101739 0.081112 O\n0.530883 0.776541 0.592107 O\n0.762059 0.322478 0.646172 O\n0.128120 0.437735 0.554406 O\n0.923058 0.465460 0.100486 O\n0.455945 0.147494 0.637326 O\n0.516860 0.589796 0.336860 O\n0.237941 0.677522 0.353828 O\n0.076942 0.534540 0.899514 O\n0.180602 0.301358 0.214099 O\n0.069789 0.221140 0.755587 O\n0.483140 0.410204 0.663140 O\n0.469117 0.223459 0.407893 O\n0.832602 0.151792 0.939878 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.932542740143387,
"density_atomic": 0.09059872826516345,
"volume": 573.9594914379694,
"volume_molar": 6.6470477845720515,
"formula_full": "Mn10 H16 S2 O24",
"formula_reduced": "Mn5H8SO12",
"formula_anonymous": "AB5C8D12",
"energy": -346.57343292,
"energy_per_atom": -6.66487371,
"energy_above_hull": null,
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"energy_uncorrected": -313.40543292,
"band_gap": 0.1321000000000001,
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"is_magnetic": true,
"total_magnetization": 42.0010701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.999000Z",
"spacegroup": 2
}
]
}