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{
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"results": [
{
"id": "mp-1073934",
"created_at": "2022-09-04T14:42:08.336864Z",
"structure_string": "Mg12 Si10\n1.0\n4.309226 0.000000 0.000000\n1.543848 8.376569 0.000000\n1.436550 2.058377 11.793161\nMg Si\n12 10\ndirect\n0.018263 0.366292 0.901874 Mg\n0.097659 0.615872 0.655897 Mg\n0.105085 0.731020 0.373957 Mg\n0.866359 0.743309 0.913530 Mg\n0.618772 0.334495 0.710787 Mg\n0.648477 0.856528 0.170633 Mg\n0.328416 0.327903 0.333255 Mg\n0.840931 0.091070 0.503001 Mg\n0.145650 0.048655 0.730826 Mg\n0.520284 0.222406 0.077836 Mg\n0.316535 0.600284 0.102988 Mg\n0.165443 0.978394 0.007024 Mg\n0.186806 0.331566 0.560199 Si\n0.478234 0.994994 0.362057 Si\n0.032123 0.061268 0.231904 Si\n0.464821 0.582797 0.835796 Si\n0.626241 0.836259 0.699488 Si\n0.532986 0.778574 0.519931 Si\n0.936438 0.357666 0.159606 Si\n0.685819 0.492576 0.484509 Si\n0.660556 0.091068 0.886790 Si\n0.720616 0.556805 0.281615 Si\n",
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{
"id": "mp-1214510",
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"structure_string": "Ca4 Y4 Si8 C6 O46\n1.0\n6.727409 -7.106478 0.000000\n6.727409 7.106478 0.000000\n0.000000 0.000000 9.843827\nCa Y Si C O\n4 4 8 6 46\ndirect\n0.179570 0.517690 0.404143 Ca\n0.820430 0.482310 0.904143 Ca\n0.482310 0.820430 0.904143 Ca\n0.517690 0.179570 0.404143 Ca\n0.814668 0.469821 0.482494 Y\n0.185332 0.530179 0.982494 Y\n0.530179 0.185332 0.982494 Y\n0.469821 0.814668 0.482494 Y\n0.992336 0.211539 0.030958 Si\n0.007664 0.788461 0.530958 Si\n0.788461 0.007664 0.530958 Si\n0.211539 0.992336 0.030958 Si\n0.981684 0.201020 0.348294 Si\n0.018316 0.798980 0.848294 Si\n0.798980 0.018316 0.848294 Si\n0.201020 0.981684 0.348294 Si\n0.717366 0.413330 0.199820 C\n0.282634 0.586670 0.699820 C\n0.586670 0.282634 0.699820 C\n0.413330 0.717366 0.199820 C\n0.340265 0.340265 0.133685 C\n0.659735 0.659735 0.633685 C\n0.941395 0.186066 0.187773 O\n0.058605 0.813934 0.687773 O\n0.813934 0.058605 0.687773 O\n0.186066 0.941395 0.187773 O\n0.986428 0.627464 0.494358 O\n0.013572 0.372536 0.994358 O\n0.372536 0.013572 0.994358 O\n0.627464 0.986428 0.494358 O\n0.133264 0.133264 0.007195 O\n0.866736 0.866736 0.507195 O\n0.123311 0.123311 0.375754 O\n0.876689 0.876689 0.875754 O\n0.359996 0.359996 0.003265 O\n0.640004 0.640004 0.503265 O\n0.678688 0.350544 0.311312 O\n0.321312 0.649456 0.811312 O\n0.649456 0.321312 0.811312 O\n0.350544 0.678688 0.311312 O\n0.250867 0.409205 0.195567 O\n0.749133 0.590795 0.695567 O\n0.590795 0.749133 0.695567 O\n0.409205 0.250867 0.195567 O\n0.994943 0.360269 0.394813 O\n0.005057 0.639731 0.894813 O\n0.639731 0.005057 0.894813 O\n0.360269 0.994943 0.394813 O\n0.088644 0.617189 0.179918 O\n0.911356 0.382811 0.679918 O\n0.382811 0.911356 0.679918 O\n0.617189 0.088644 0.179918 O\n0.155982 0.155982 0.683590 O\n0.844018 0.844018 0.183590 O\n0.681737 0.365985 0.081451 O\n0.318263 0.634015 0.581451 O\n0.634015 0.318263 0.581451 O\n0.365985 0.681737 0.081451 O\n0.793281 0.523332 0.213200 O\n0.206719 0.476668 0.713200 O\n0.476668 0.206719 0.713200 O\n0.523332 0.793281 0.213200 O\n0.129883 0.854831 0.435114 O\n0.870117 0.145169 0.935114 O\n0.145169 0.870117 0.935114 O\n0.854831 0.129883 0.435114 O\n0.333152 0.333152 0.469380 O\n0.666848 0.666848 0.969380 O\n",
"nsites": 68,
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"elements": [
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],
"chemical_system": "C-Ca-O-Si-Y",
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"density_atomic": 0.07224581532865948,
"volume": 941.23098605304,
"volume_molar": 8.335625714242653,
"formula_full": "Ca4 Y4 Si8 C6 O46",
"formula_reduced": "Ca2Y2Si4C3O23",
"formula_anonymous": "A2B2C3D4E23",
"energy": -526.06560362,
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"spacegroup": 36
},
{
"id": "mp-1446325",
"created_at": "2022-09-04T14:42:09.030415Z",
"structure_string": "Ti2 Zn4 N4\n1.0\n2.163286 5.172829 0.000000\n-2.163286 5.172829 0.000000\n0.000000 2.768163 5.467166\nTi Zn N\n2 4 4\ndirect\n0.655060 0.655060 0.884694 Ti\n0.344940 0.344940 0.115306 Ti\n0.324503 0.324503 0.605910 Zn\n0.675497 0.675497 0.394090 Zn\n0.981280 0.981280 0.755703 Zn\n0.018720 0.018720 0.244297 Zn\n0.835782 0.835782 0.598878 N\n0.164218 0.164218 0.401122 N\n0.486964 0.486964 0.235992 N\n0.513036 0.513036 0.764008 N\n",
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"elements": [
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"Zn",
"N"
],
"chemical_system": "N-Ti-Zn",
"density": 5.610245809415161,
"density_atomic": 0.08172702346552718,
"volume": 122.3585489347724,
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"formula_full": "Ti2 Zn4 N4",
"formula_reduced": "Ti(ZnN)2",
"formula_anonymous": "AB2C2",
"energy": -57.82646932,
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"updated_at": "2021-11-28T01:35:37.879000Z",
"spacegroup": 12
},
{
"id": "mp-554614",
"created_at": "2022-09-04T14:42:09.075440Z",
"structure_string": "Cu6 As4 O16\n1.0\n5.158225 -0.026269 0.000000\n-2.053153 5.114783 0.000000\n0.000000 0.000000 11.798806\nCu As O\n6 4 16\ndirect\n0.245905 0.859777 0.163486 Cu\n0.745905 0.859777 0.336514 Cu\n0.000000 0.500000 0.500000 Cu\n0.254095 0.140223 0.663486 Cu\n0.500000 0.500000 0.000000 Cu\n0.754095 0.140223 0.836514 Cu\n0.892771 0.266717 0.114233 As\n0.607229 0.733283 0.614233 As\n0.392771 0.266717 0.385767 As\n0.107229 0.733283 0.885767 As\n0.789867 0.725707 0.487690 O\n0.670160 0.991954 0.186965 O\n0.170160 0.991954 0.313035 O\n0.698764 0.220369 0.418195 O\n0.407689 0.543009 0.315205 O\n0.289867 0.725707 0.012310 O\n0.829840 0.008046 0.686965 O\n0.301236 0.779631 0.581805 O\n0.210133 0.274293 0.512310 O\n0.907689 0.543009 0.184795 O\n0.801236 0.779631 0.918195 O\n0.198764 0.220369 0.081805 O\n0.592311 0.456991 0.684795 O\n0.329840 0.008046 0.813035 O\n0.092311 0.456991 0.815205 O\n0.710133 0.274293 0.987690 O\n",
"nsites": 26,
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"elements": [
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"As",
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"density": 5.008295871937533,
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"volume": 310.6539165702992,
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"formula_full": "Cu6 As4 O16",
"formula_reduced": "Cu3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -156.38103743,
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"updated_at": "2021-11-28T01:35:36.374000Z",
"spacegroup": 14
},
{
"id": "mp-982015",
"created_at": "2022-09-04T14:42:08.339580Z",
"structure_string": "La1 Dy1 Mg2\n1.0\n0.000000 3.874312 3.874312\n3.874312 0.000000 3.874312\n3.874312 3.874312 0.000000\nLa Dy Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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"density": 4.997152076957524,
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"volume": 116.30912025459669,
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"formula_full": "La1 Dy1 Mg2",
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"spacegroup": 225
},
{
"id": "mp-1044720",
"created_at": "2022-09-04T14:42:08.341969Z",
"structure_string": "Ca4 Cr4 O8\n1.0\n1.549324 9.123588 0.000000\n-1.549324 9.123588 0.000000\n0.000000 3.879687 8.698338\nCa Cr O\n4 4 8\ndirect\n0.672323 0.672323 0.292230 Ca\n0.327677 0.327677 0.707770 Ca\n0.985907 0.985907 0.300652 Ca\n0.014093 0.014093 0.699348 Ca\n0.353892 0.353892 0.003205 Cr\n0.811680 0.811680 0.362161 Cr\n0.188320 0.188320 0.637839 Cr\n0.646108 0.646108 0.996795 Cr\n0.184194 0.184194 0.849892 O\n0.609613 0.609613 0.662479 O\n0.390387 0.390387 0.337521 O\n0.815806 0.815806 0.150108 O\n0.876292 0.876292 0.836605 O\n0.228411 0.228411 0.404635 O\n0.123708 0.123708 0.163395 O\n0.771589 0.771589 0.595365 O\n",
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"volume": 245.90886701933638,
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"formula_full": "Ca4 Cr4 O8",
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{
"id": "mp-1217352",
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"structure_string": "Th2 Si2 Pt2\n1.0\n4.260676 0.000000 0.000000\n0.000000 3.948542 0.000000\n2.130338 1.974270 7.677339\nTh Si Pt\n2 2 2\ndirect\n0.752442 0.252442 0.495115 Th\n0.997558 0.997558 0.004885 Th\n0.335093 0.835093 0.329815 Si\n0.414907 0.414907 0.170185 Si\n0.180416 0.680416 0.639168 Pt\n0.569584 0.569584 0.860832 Pt\n",
"nsites": 6,
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"density": 11.704761527225902,
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"volume": 129.15939125003496,
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"formula_full": "Th2 Si2 Pt2",
"formula_reduced": "ThSiPt",
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"energy": -43.90643571,
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{
"id": "mp-1100568",
"created_at": "2022-09-04T14:42:08.364885Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.887899 0.000000 0.000000\n0.000000 5.198861 0.000000\n0.000000 2.273265 19.298267\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.868249 0.875388 Li\n0.500000 0.616164 0.617806 Li\n0.500000 0.383961 0.378678 Li\n0.500000 0.136422 0.128277 Li\n0.000000 0.382241 0.874258 Li\n0.000000 0.119157 0.620944 Li\n0.000000 0.873948 0.376090 Li\n0.000000 0.622180 0.127399 Li\n0.500000 0.998515 0.499438 Li\n0.000000 0.002762 0.000482 Mn\n0.000000 0.748047 0.747052 Mn\n0.000000 0.499174 0.499674 Co\n0.000000 0.250386 0.252680 Co\n0.500000 0.500912 0.000365 Co\n0.500000 0.246425 0.749502 Co\n0.500000 0.750511 0.250968 Co\n0.500000 0.176380 0.943561 O\n0.500000 0.912941 0.688965 O\n0.500000 0.668463 0.445092 O\n0.500000 0.436967 0.193688 O\n0.000000 0.669141 0.939551 O\n0.000000 0.403693 0.693182 O\n0.000000 0.240262 0.447178 O\n0.000000 0.938414 0.193878 O\n0.500000 0.586113 0.805600 O\n0.500000 0.331021 0.555045 O\n0.500000 0.062069 0.311443 O\n0.500000 0.824723 0.056518 O\n0.000000 0.087140 0.806160 O\n0.000000 0.761239 0.553117 O\n0.000000 0.567959 0.307918 O\n0.000000 0.334420 0.060104 O\n",
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"density": 4.143618444927318,
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"volume": 289.7400409324106,
"volume_molar": 5.452672844697307,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"spacegroup": 6
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{
"id": "mp-1022712",
"created_at": "2022-09-04T14:42:08.380191Z",
"structure_string": "Cs1 Mg6 Zn1\n1.0\n2.976435 -9.196142 0.000000\n2.976435 9.196142 0.000000\n0.000000 0.000000 5.226205\nCs Mg Zn\n1 6 1\ndirect\n0.290914 0.709086 0.500000 Cs\n0.314562 0.182389 0.500000 Mg\n0.817611 0.685438 0.500000 Mg\n0.200981 0.286330 0.000000 Mg\n0.713670 0.799019 0.000000 Mg\n0.616970 0.383030 0.000000 Mg\n0.108972 0.891028 0.000000 Mg\n0.936323 0.063677 0.500000 Zn\n",
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"volume": 286.1004284914787,
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"formula_full": "Cs1 Mg6 Zn1",
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"spacegroup": 38
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{
"id": "mp-4865",
"created_at": "2022-09-04T14:42:14.622582Z",
"structure_string": "Er1 Ni2 Ge2\n1.0\n-2.022392 2.022392 4.892967\n2.022392 -2.022392 4.892967\n2.022392 2.022392 -4.892967\nEr Ni Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.627579 0.627579 0.000000 Ge\n0.372421 0.372421 0.000000 Ge\n",
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{
"id": "mp-1256151",
"created_at": "2022-09-04T14:42:08.383715Z",
"structure_string": "Zr10 Al2 Ni8\n1.0\n6.718945 0.000017 -0.000001\n0.000025 7.177804 -0.009963\n0.000001 -0.009895 7.200715\nZr Al Ni\n10 2 8\ndirect\n0.000033 0.186890 0.355109 Zr\n0.500005 0.355202 0.812826 Zr\n0.499973 0.644771 0.187190 Zr\n0.750035 0.999989 0.000066 Zr\n0.999913 0.648873 0.191477 Zr\n0.999946 0.813226 0.645009 Zr\n0.500046 0.191256 0.351097 Zr\n0.499908 0.808892 0.648993 Zr\n0.999987 0.351139 0.808507 Zr\n0.249968 0.000078 0.000072 Zr\n0.249959 0.500059 0.500065 Al\n0.750007 0.500092 0.500004 Al\n0.744348 0.122111 0.632267 Ni\n0.755732 0.367837 0.122402 Ni\n0.755721 0.631963 0.877636 Ni\n0.244200 0.632201 0.877680 Ni\n0.744267 0.877813 0.367686 Ni\n0.255809 0.877613 0.367498 Ni\n0.255927 0.122114 0.632145 Ni\n0.244217 0.367878 0.122269 Ni\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Zr",
"density": 6.865315989857002,
"density_atomic": 0.05759204775877047,
"volume": 347.2701662523239,
"volume_molar": 10.456549114600483,
"formula_full": "Zr10 Al2 Ni8",
"formula_reduced": "Zr5AlNi4",
"formula_anonymous": "AB4C5",
"energy": -148.40062659,
"energy_per_atom": -7.4200313295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.40062659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0474744,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.773000Z",
"spacegroup": 83
},
{
"id": "mp-1099831",
"created_at": "2022-09-04T14:42:08.393571Z",
"structure_string": "Ca28 Mg4 Mn28 Fe4 O80\n1.0\n-0.050432 -0.051929 10.889665\n11.137501 0.002312 -0.051249\n-5.539756 14.984944 -5.491960\nCa Mg Mn Fe O\n28 4 28 4 80\ndirect\n0.306705 0.063543 0.607827 Ca\n0.307374 0.562668 0.605693 Ca\n0.806651 0.063229 0.608591 Ca\n0.804658 0.563401 0.108787 Ca\n0.807157 0.563207 0.606900 Ca\n0.194663 0.432995 0.389112 Ca\n0.199810 0.438197 0.894179 Ca\n0.195442 0.936510 0.387600 Ca\n0.201623 0.938634 0.897198 Ca\n0.694836 0.435434 0.390864 Ca\n0.697350 0.435899 0.892769 Ca\n0.694591 0.935550 0.390179 Ca\n0.699909 0.935024 0.896045 Ca\n0.054845 0.293395 0.110572 Ca\n0.055481 0.292735 0.607776 Ca\n0.054810 0.791914 0.606415 Ca\n0.555936 0.293100 0.109453 Ca\n0.555398 0.292994 0.607415 Ca\n0.552339 0.791258 0.108829 Ca\n0.556262 0.790698 0.605529 Ca\n0.446893 0.203640 0.386184 Ca\n0.451748 0.204558 0.890910 Ca\n0.445711 0.707559 0.387321 Ca\n0.450982 0.707175 0.892074 Ca\n0.948632 0.204128 0.387917 Ca\n0.947863 0.203528 0.891479 Ca\n0.948062 0.708570 0.390947 Ca\n0.952763 0.706968 0.896847 Ca\n0.285098 0.074452 0.115330 Mg\n0.287963 0.570979 0.110659 Mg\n0.781131 0.075892 0.112934 Mg\n0.030527 0.790064 0.113377 Mg\n0.006420 0.999730 0.498557 Mn\n0.005618 0.496793 0.498271 Mn\n0.504915 0.999503 0.497519 Mn\n0.506615 0.499433 0.001816 Mn\n0.504565 0.496258 0.496575 Mn\n0.263083 0.253397 0.005384 Mn\n0.255737 0.247061 0.498554 Mn\n0.261021 0.750053 0.006019 Mn\n0.255906 0.749896 0.499210 Mn\n0.760333 0.246796 0.001681 Mn\n0.755168 0.247757 0.499122 Mn\n0.753786 0.749153 0.498318 Mn\n0.099063 0.090174 0.242657 Mn\n0.112653 0.092696 0.752669 Mn\n0.108524 0.603896 0.248922 Mn\n0.108330 0.600685 0.752011 Mn\n0.600168 0.095932 0.246285 Mn\n0.612275 0.088545 0.750109 Mn\n0.596939 0.594164 0.245012 Mn\n0.609237 0.599350 0.749925 Mn\n0.355330 0.406702 0.243432 Mn\n0.360032 0.408023 0.750419 Mn\n0.346901 0.901394 0.239575 Mn\n0.355931 0.899209 0.750021 Mn\n0.859128 0.404485 0.247570 Mn\n0.861809 0.406946 0.751399 Mn\n0.858025 0.913451 0.246970 Mn\n0.859467 0.898094 0.751842 Mn\n0.010148 0.999868 0.005886 Fe\n0.009658 0.499413 0.001658 Fe\n0.505098 0.002357 0.003204 Fe\n0.760506 0.751794 0.005825 Fe\n0.122889 0.117552 0.482469 O\n0.130510 0.121750 0.987260 O\n0.123503 0.618695 0.485266 O\n0.132087 0.618131 0.987159 O\n0.620854 0.116571 0.480707 O\n0.628610 0.116485 0.984069 O\n0.623013 0.619139 0.486689 O\n0.624141 0.616886 0.987945 O\n0.155804 0.391179 0.032911 O\n0.139321 0.378437 0.514963 O\n0.148878 0.883834 0.028244 O\n0.137639 0.878683 0.513608 O\n0.640645 0.374857 0.017550 O\n0.638628 0.380144 0.515450 O\n0.645230 0.887203 0.020270 O\n0.636091 0.879626 0.512108 O\n0.370564 0.115040 0.480982 O\n0.378411 0.124182 0.983139 O\n0.372404 0.615777 0.484651 O\n0.375971 0.620296 0.979535 O\n0.870402 0.116061 0.481158 O\n0.877117 0.114405 0.985188 O\n0.872078 0.616963 0.485264 O\n0.876418 0.614083 0.984409 O\n0.391120 0.399377 0.029777 O\n0.383143 0.378639 0.508064 O\n0.386394 0.891806 0.022637 O\n0.387283 0.882806 0.513683 O\n0.893275 0.383441 0.022544 O\n0.884450 0.380626 0.511483 O\n0.901619 0.884411 0.026769 O\n0.884594 0.881172 0.510463 O\n0.108657 0.107479 0.138248 O\n0.080742 0.096770 0.629757 O\n0.091595 0.616575 0.136696 O\n0.077352 0.593920 0.632631 O\n0.604185 0.102988 0.137154 O\n0.581440 0.096559 0.628314 O\n0.594558 0.598121 0.134414 O\n0.573967 0.591261 0.630262 O\n0.451465 0.403338 0.367073 O\n0.450440 0.400186 0.871824 O\n0.441161 0.903771 0.365730 O\n0.443168 0.902937 0.867504 O\n0.950964 0.401037 0.369706 O\n0.960782 0.395859 0.870968 O\n0.950593 0.904372 0.368277 O\n0.951967 0.902296 0.869813 O\n0.340714 0.261398 0.130955 O\n0.333569 0.281854 0.629241 O\n0.346289 0.758893 0.129774 O\n0.327252 0.786883 0.631551 O\n0.831737 0.265105 0.129892 O\n0.831044 0.280817 0.628956 O\n0.850747 0.774944 0.136277 O\n0.828476 0.788115 0.632530 O\n0.184974 0.205316 0.363395 O\n0.203470 0.224493 0.875308 O\n0.196381 0.714764 0.367561 O\n0.194206 0.717850 0.870791 O\n0.683455 0.212261 0.365155 O\n0.706191 0.219922 0.871682 O\n0.682188 0.709888 0.363692 O\n0.696673 0.712885 0.867513 O\n0.409635 0.076901 0.235895 O\n0.422202 0.063918 0.750012 O\n0.409308 0.581607 0.236179 O\n0.425095 0.582827 0.749772 O\n0.910738 0.084403 0.235070 O\n0.922431 0.063014 0.750933 O\n0.929089 0.578365 0.249893 O\n0.924651 0.583307 0.751161 O\n0.171383 0.437443 0.249455 O\n0.172505 0.436519 0.750701 O\n0.152670 0.920363 0.235474 O\n0.173737 0.915806 0.751085 O\n0.671890 0.437560 0.250025 O\n0.672647 0.435060 0.750971 O\n0.670050 0.937559 0.249263 O\n0.674885 0.913328 0.750923 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mg-Mn-O",
"density": 3.899799706872318,
"density_atomic": 0.07936774372448607,
"volume": 1814.3390909520585,
"volume_molar": 7.587642633391486,
"formula_full": "Ca28 Mg4 Mn28 Fe4 O80",
"formula_reduced": "Ca7MgMn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1107.71358447,
"energy_per_atom": -7.6924554477083324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.02558447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 129.5616817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.003000Z",
"spacegroup": 1
}
]
}