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{
"count": 146323,
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"results": [
{
"id": "mp-1263007",
"created_at": "2022-09-04T14:46:34.364571Z",
"structure_string": "Ca4 Mn2 Fe2 Si8 H10 O30\n1.0\n9.267055 -0.288962 3.278185\n0.326519 8.556622 5.111388\n0.473272 1.251206 9.570089\nCa Mn Fe Si H O\n4 2 2 8 10 30\ndirect\n0.405224 0.167203 0.351995 Ca\n0.487797 0.705965 0.162477 Ca\n0.512203 0.294035 0.837523 Ca\n0.594776 0.832797 0.648005 Ca\n0.208011 0.999182 0.274978 Mn\n0.791989 0.000818 0.725022 Mn\n0.105007 0.788719 0.163783 Fe\n0.894993 0.211281 0.836217 Fe\n0.978833 0.205164 0.390322 Si\n0.203458 0.200250 0.872084 Si\n0.181278 0.557951 0.507973 Si\n0.229230 0.760833 0.805076 Si\n0.770770 0.239167 0.194924 Si\n0.818722 0.442049 0.492027 Si\n0.796542 0.799750 0.127916 Si\n0.021167 0.794836 0.609678 Si\n0.093610 0.444926 0.386965 H\n0.502061 0.987415 0.199645 H\n0.375252 0.396349 0.586872 H\n0.259588 0.579010 0.897943 H\n0.854554 0.657051 0.995049 H\n0.145446 0.342949 0.004951 H\n0.740412 0.420990 0.102057 H\n0.624749 0.603651 0.413128 H\n0.497939 0.012585 0.800355 H\n0.906390 0.555074 0.613035 H\n0.804495 0.199893 0.044903 O\n0.954447 0.389690 0.365850 O\n0.151034 0.162434 0.350906 O\n0.927172 0.227179 0.234213 O\n0.854448 0.463260 0.636036 O\n0.372101 0.190633 0.767156 O\n0.109268 0.315232 0.721741 O\n0.105644 0.026400 0.066121 O\n0.351384 0.520648 0.510150 O\n0.361307 0.890927 0.615879 O\n0.230052 0.307580 0.944011 O\n0.417562 0.489027 0.097988 O\n0.233762 0.773367 0.303517 O\n0.461050 0.439388 0.242460 O\n0.433823 0.080346 0.162777 O\n0.566177 0.919654 0.837223 O\n0.538950 0.560612 0.757540 O\n0.766238 0.226633 0.696483 O\n0.582438 0.510973 0.902012 O\n0.769948 0.692420 0.055989 O\n0.638693 0.109073 0.384121 O\n0.648616 0.479352 0.489850 O\n0.894356 0.973600 0.933879 O\n0.890732 0.684768 0.278259 O\n0.627899 0.809367 0.232844 O\n0.145552 0.536740 0.363964 O\n0.072828 0.772821 0.765787 O\n0.848966 0.837566 0.649094 O\n0.045553 0.610310 0.634150 O\n0.195505 0.800107 0.955097 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Ca",
"Mn",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Ca-Fe-H-Mn-O-Si",
"density": 2.647326539416719,
"density_atomic": 0.08141208898957586,
"volume": 687.8585317614235,
"volume_molar": 7.3971087522039705,
"formula_full": "Ca4 Mn2 Fe2 Si8 H10 O30",
"formula_reduced": "Ca2MnFeSi4(HO3)5",
"formula_anonymous": "ABC2D4E5F15",
"energy": -391.02240046,
"energy_per_atom": -6.982542865357142,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.397000Z",
"spacegroup": 2
},
{
"id": "mp-760245",
"created_at": "2022-09-04T14:42:16.157616Z",
"structure_string": "Li3 Mn3 V3 P6 H6 O30\n1.0\n7.351910 0.000000 0.000000\n-0.668738 8.090821 0.000000\n-2.343548 -3.868573 9.044094\nLi Mn V P H O\n3 3 3 6 6 30\ndirect\n0.010707 0.765952 0.162596 Li\n0.656276 0.569134 0.504443 Li\n0.988332 0.233802 0.837046 Li\n0.334832 0.668149 0.333588 Mn\n0.660077 0.332567 0.665694 Mn\n0.001914 0.001688 0.000851 Mn\n0.172569 0.833856 0.665705 V\n0.831719 0.165633 0.332907 V\n0.498843 0.499387 0.999729 V\n0.757990 0.923576 0.525087 P\n0.912745 0.410307 0.140807 P\n0.421634 0.257596 0.192874 P\n0.582783 0.744425 0.807592 P\n0.085912 0.590487 0.859337 P\n0.243268 0.076665 0.473750 P\n0.744527 0.897589 0.089744 H\n0.573206 0.777168 0.237496 H\n0.094830 0.555542 0.428732 H\n0.918738 0.435913 0.577765 H\n0.423675 0.222898 0.762537 H\n0.256450 0.102345 0.909534 H\n0.208816 0.900110 0.341508 O\n0.869857 0.976009 0.149652 O\n0.103536 0.536753 0.176339 O\n0.463939 0.675059 0.183620 O\n0.762313 0.951998 0.380288 O\n0.762195 0.528838 0.109031 O\n0.433303 0.289451 0.049557 O\n0.203719 0.657635 0.482553 O\n0.565055 0.802731 0.493398 O\n0.226298 0.143746 0.158643 O\n0.456164 0.433760 0.325423 O\n0.889559 0.238812 0.006029 O\n0.423581 0.854707 0.775209 O\n0.906333 0.803980 0.557887 O\n0.095659 0.625362 0.718686 O\n0.903698 0.376586 0.281976 O\n0.085767 0.188249 0.440586 O\n0.578708 0.145671 0.226232 O\n0.109331 0.761692 0.994384 O\n0.559442 0.573728 0.671913 O\n0.776188 0.863747 0.845328 O\n0.438843 0.189122 0.506878 O\n0.793446 0.357245 0.517012 O\n0.567493 0.707130 0.947438 O\n0.236346 0.471763 0.890974 O\n0.232418 0.045136 0.617262 O\n0.532945 0.324497 0.815640 O\n0.895166 0.462795 0.822277 O\n0.130896 0.023850 0.850043 O\n0.792851 0.101311 0.655847 O\n",
"nsites": 51,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1185747443178657,
"density_atomic": 0.09480087233532226,
"volume": 537.9697332278417,
"volume_molar": 6.352410702191594,
"formula_full": "Li3 Mn3 V3 P6 H6 O30",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -380.57080273,
"energy_per_atom": -7.46217260254902,
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"updated_at": "2021-11-28T01:35:47.761000Z",
"spacegroup": 1
},
{
"id": "mp-1221506",
"created_at": "2022-09-04T14:47:11.919814Z",
"structure_string": "Na11 Ti1 Nb2 Si4 P2 O26\n1.0\n5.574653 0.000000 0.000000\n-0.069753 7.246577 0.000000\n-1.384655 -0.677660 14.632926\nNa Ti Nb Si P O\n11 1 2 4 2 26\ndirect\n0.505696 0.760954 0.497103 Na\n0.496310 0.242413 0.500289 Na\n0.294787 0.009363 0.265290 Na\n0.705136 0.991338 0.736078 Na\n0.805174 0.492649 0.133596 Na\n0.194865 0.507115 0.866332 Na\n0.999952 0.499543 0.500046 Na\n0.752726 0.264118 0.921919 Na\n0.247210 0.735883 0.078175 Na\n0.817593 0.018057 0.100455 Na\n0.182483 0.982070 0.899572 Na\n0.026048 0.000882 0.491818 Ti\n0.698095 0.507016 0.716091 Nb\n0.301519 0.492406 0.284013 Nb\n0.802253 0.204801 0.316107 Si\n0.196181 0.795731 0.684515 Si\n0.817103 0.781165 0.303678 Si\n0.182626 0.218259 0.695135 Si\n0.686661 0.744243 0.933511 P\n0.313252 0.255668 0.066517 P\n0.744335 0.569822 0.870166 O\n0.255341 0.430168 0.129801 O\n0.587644 0.257357 0.056832 O\n0.412269 0.742640 0.943146 O\n0.566671 0.676551 0.258104 O\n0.432791 0.323340 0.741727 O\n0.950112 0.303667 0.744424 O\n0.050422 0.696535 0.254838 O\n0.541545 0.289644 0.281386 O\n0.457758 0.710698 0.718059 O\n0.981797 0.685449 0.727689 O\n0.017315 0.314354 0.272750 O\n0.829498 0.725630 0.028661 O\n0.170446 0.274269 0.971347 O\n0.764321 0.927336 0.891694 O\n0.235733 0.072666 0.108414 O\n0.741381 0.990680 0.579187 O\n0.265571 0.003414 0.423935 O\n0.796047 0.994412 0.264775 O\n0.204079 0.006166 0.735255 O\n0.678070 0.484450 0.593392 O\n0.321934 0.514943 0.406664 O\n0.841873 0.789741 0.414161 O\n0.164479 0.210525 0.584643 O\n0.837258 0.199110 0.426473 O\n0.153290 0.801876 0.574377 O\n",
"nsites": 46,
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"elements": [
"Na",
"Ti",
"Nb",
"Si",
"P",
"O"
],
"chemical_system": "Na-Nb-O-P-Si-Ti",
"density": 3.0249542591760465,
"density_atomic": 0.07781725457285184,
"volume": 591.1285389403606,
"volume_molar": 7.738824497286941,
"formula_full": "Na11 Ti1 Nb2 Si4 P2 O26",
"formula_reduced": "Na11TiNb2Si4(PO13)2",
"formula_anonymous": "AB2C2D4E11F26",
"energy": -331.62767816,
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"updated_at": "2021-11-28T01:37:54.299000Z",
"spacegroup": 1
},
{
"id": "mp-1234267",
"created_at": "2022-09-04T14:42:19.835131Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n6.144701 1.027982 -0.730099\n1.080447 6.487531 -0.740746\n-1.087552 -1.038941 8.812912\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.893623 0.843055 0.366194 Ca\n0.476653 0.447835 0.725047 La\n0.080922 0.134622 0.186617 La\n0.939718 0.408119 0.595987 Co\n0.537002 0.037006 0.964801 Co\n0.974221 0.535668 0.997877 Sb\n0.435737 0.930946 0.519020 Sb\n0.529879 0.457901 0.256387 Pb\n0.960966 0.948893 0.751006 Pb\n0.724414 0.097324 0.181605 O\n0.107904 0.514778 0.809484 O\n0.501385 0.079110 0.742276 O\n0.875475 0.526979 0.201811 O\n0.254268 0.758075 0.558300 O\n0.664241 0.723840 0.909361 O\n0.759874 0.198294 0.567863 O\n0.277853 0.284129 0.059811 O\n0.173243 0.234800 0.470168 O\n0.822074 0.298202 0.916077 O\n0.779592 0.707848 0.552878 O\n0.135717 0.749243 0.134095 O\n",
"nsites": 21,
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"elements": [
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"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ca-Co-La-O-Pb-Sb",
"density": 6.4054122551112,
"density_atomic": 0.06300694247031087,
"volume": 333.29660473360195,
"volume_molar": 9.55790032636111,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -146.98824906000002,
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"updated_at": "2021-11-28T01:35:34.757000Z",
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},
{
"id": "mp-766564",
"created_at": "2022-09-04T14:42:20.908696Z",
"structure_string": "Li12 Fe3 Ni1 P4 C4 O28\n1.0\n8.471509 0.018061 0.000000\n0.804191 9.965220 0.000000\n0.000000 0.000000 6.438789\nLi Fe Ni P C O\n12 3 1 4 4 28\ndirect\n0.093114 0.381242 0.250000 Li\n0.096262 0.881729 0.250000 Li\n0.275097 0.122461 0.022432 Li\n0.275097 0.122461 0.477568 Li\n0.275664 0.625188 0.022985 Li\n0.275664 0.625188 0.477015 Li\n0.725363 0.377982 0.522157 Li\n0.725363 0.377982 0.977843 Li\n0.725058 0.874280 0.520744 Li\n0.725058 0.874280 0.979256 Li\n0.905947 0.119338 0.750000 Li\n0.904734 0.618404 0.750000 Li\n0.333838 0.395271 0.750000 Fe\n0.336227 0.891476 0.750000 Fe\n0.666809 0.106164 0.250000 Fe\n0.667113 0.604164 0.250000 Ni\n0.412990 0.361280 0.250000 P\n0.413355 0.858516 0.250000 P\n0.587525 0.140053 0.750000 P\n0.588309 0.640961 0.750000 P\n0.034510 0.350010 0.750000 C\n0.034807 0.851216 0.750000 C\n0.965913 0.149456 0.250000 C\n0.961439 0.648663 0.250000 C\n0.070973 0.473458 0.750000 O\n0.112446 0.179091 0.250000 O\n0.070986 0.974339 0.750000 O\n0.147925 0.253691 0.750000 O\n0.107042 0.679583 0.250000 O\n0.148600 0.754918 0.750000 O\n0.309584 0.414206 0.063010 O\n0.309584 0.414206 0.436990 O\n0.309597 0.910937 0.063007 O\n0.309597 0.910937 0.436993 O\n0.421243 0.088371 0.750000 O\n0.431359 0.205012 0.250000 O\n0.420364 0.592304 0.750000 O\n0.432782 0.701422 0.250000 O\n0.569805 0.296751 0.750000 O\n0.580171 0.413435 0.250000 O\n0.571772 0.797598 0.750000 O\n0.578889 0.911141 0.250000 O\n0.690795 0.087149 0.937289 O\n0.690795 0.087149 0.562711 O\n0.691015 0.587288 0.562009 O\n0.691015 0.587288 0.937991 O\n0.852154 0.245925 0.250000 O\n0.887737 0.320753 0.750000 O\n0.845344 0.743204 0.250000 O\n0.929327 0.026181 0.250000 O\n0.888253 0.820990 0.750000 O\n0.925588 0.524914 0.250000 O\n",
"nsites": 52,
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"elements": [
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"Fe",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Ni-O-P",
"density": 2.8398408286713606,
"density_atomic": 0.09568111094530504,
"volume": 543.4719505893402,
"volume_molar": 6.293970356847637,
"formula_full": "Li12 Fe3 Ni1 P4 C4 O28",
"formula_reduced": "Li12Fe3NiP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -372.03676824,
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"updated_at": "2021-11-28T01:35:44.254000Z",
"spacegroup": 6
},
{
"id": "mp-695900",
"created_at": "2022-09-04T14:42:21.413291Z",
"structure_string": "Sb4 H4 C4 S4 O12 F32\n1.0\n9.708550 0.000000 0.000000\n0.000000 8.843897 0.000000\n0.000000 3.562524 10.225426\nSb H C S O F\n4 4 4 4 12 32\ndirect\n0.671729 0.741321 0.919772 Sb\n0.171729 0.258679 0.580228 Sb\n0.328271 0.258679 0.080228 Sb\n0.828271 0.741321 0.419772 Sb\n0.003322 0.434129 0.786017 H\n0.503322 0.565871 0.713983 H\n0.996678 0.565871 0.213983 H\n0.496678 0.434129 0.286017 H\n0.837061 0.201903 0.014329 C\n0.337061 0.798097 0.485671 C\n0.162939 0.798097 0.985671 C\n0.662939 0.201903 0.514329 C\n0.810072 0.408022 0.888533 S\n0.310072 0.591978 0.611467 S\n0.189928 0.591978 0.111467 S\n0.689928 0.408022 0.388533 S\n0.958987 0.471166 0.855227 O\n0.458987 0.528834 0.644773 O\n0.041013 0.528834 0.144773 O\n0.541013 0.471166 0.355227 O\n0.753064 0.499770 0.969332 O\n0.253064 0.500230 0.530668 O\n0.246936 0.500230 0.030668 O\n0.746936 0.499770 0.469332 O\n0.732633 0.396585 0.779779 O\n0.232633 0.603415 0.720221 O\n0.267367 0.603415 0.220221 O\n0.767367 0.396585 0.279779 O\n0.801551 0.797315 0.780975 F\n0.301551 0.202685 0.719025 F\n0.198449 0.202685 0.219025 F\n0.698449 0.797315 0.280975 F\n0.807886 0.764051 0.038350 F\n0.307886 0.235949 0.461650 F\n0.192114 0.235949 0.961650 F\n0.692114 0.764051 0.538350 F\n0.599643 0.950511 0.878276 F\n0.099643 0.049489 0.621724 F\n0.400357 0.049489 0.121724 F\n0.900357 0.950511 0.378276 F\n0.547648 0.648724 0.060027 F\n0.047648 0.351276 0.439973 F\n0.452352 0.351276 0.939973 F\n0.952352 0.648724 0.560027 F\n0.542610 0.683668 0.805611 F\n0.042610 0.316332 0.694389 F\n0.457390 0.316332 0.194389 F\n0.957390 0.683668 0.305611 F\n0.717659 0.148456 0.073947 F\n0.217659 0.851544 0.426053 F\n0.282341 0.851544 0.926053 F\n0.782341 0.148456 0.573947 F\n0.881127 0.108627 0.946387 F\n0.381127 0.891373 0.553613 F\n0.118873 0.891373 0.053613 F\n0.618873 0.108627 0.446387 F\n0.931651 0.209543 0.101519 F\n0.431651 0.790457 0.398481 F\n0.068349 0.790457 0.898481 F\n0.568349 0.209543 0.601519 F\n",
"nsites": 60,
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"elements": [
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"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-Sb",
"density": 2.7751941455248397,
"density_atomic": 0.06833949932150916,
"volume": 877.9695578061633,
"volume_molar": 8.812093766839453,
"formula_full": "Sb4 H4 C4 S4 O12 F32",
"formula_reduced": "SbHCSO3F8",
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"energy": -326.64818836,
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"updated_at": "2021-11-28T01:35:46.330000Z",
"spacegroup": 14
},
{
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"id": "mp-1221835",
"created_at": "2022-09-04T14:45:42.700074Z",
"structure_string": "Na6 Co4 Cu2 H16 S8 O34\n1.0\n-7.462481 0.000000 1.423751\n0.076417 0.000000 -7.891865\n0.000000 -14.338538 0.000000\nNa Co Cu H S O\n6 4 2 16 8 34\ndirect\n0.617832 0.290780 0.749230 Na\n0.382168 0.709220 0.249230 Na\n0.057112 0.324460 0.606981 Na\n0.942888 0.675540 0.106981 Na\n0.969197 0.688644 0.401461 Na\n0.030803 0.311356 0.901461 Na\n0.265082 0.840485 0.613448 Co\n0.734918 0.159515 0.113448 Co\n0.736022 0.160376 0.387595 Co\n0.263978 0.839624 0.887595 Co\n0.787891 0.774479 0.749534 Cu\n0.212109 0.225521 0.249534 Cu\n0.541265 0.698311 0.538613 H\n0.458735 0.301689 0.038613 H\n0.459771 0.301905 0.461480 H\n0.540229 0.698095 0.961480 H\n0.352741 0.626682 0.486808 H\n0.647259 0.373318 0.986808 H\n0.648231 0.373554 0.513089 H\n0.351769 0.626446 0.013089 H\n0.804044 0.940092 0.519760 H\n0.195956 0.059908 0.019760 H\n0.194626 0.059634 0.479847 H\n0.805374 0.940366 0.979847 H\n0.685591 0.055527 0.566673 H\n0.314409 0.944473 0.066673 H\n0.314904 0.944917 0.433807 H\n0.685096 0.055083 0.933807 H\n0.843542 0.634847 0.617098 S\n0.156458 0.365153 0.117098 S\n0.156137 0.364669 0.381708 S\n0.843863 0.635331 0.881708 S\n0.009019 0.022171 0.750627 S\n0.990981 0.977829 0.250627 S\n0.538383 0.894456 0.750295 S\n0.461617 0.105544 0.250295 S\n0.531046 0.005491 0.663341 O\n0.468954 0.994509 0.163341 O\n0.467919 0.993208 0.336764 O\n0.532081 0.006792 0.836764 O\n0.775327 0.716358 0.530663 O\n0.224673 0.283642 0.030663 O\n0.222813 0.282440 0.468070 O\n0.777187 0.717560 0.968070 O\n0.933256 0.184471 0.750875 O\n0.066744 0.815529 0.250875 O\n0.125213 0.027800 0.663890 O\n0.874787 0.972200 0.163890 O\n0.874038 0.971217 0.337120 O\n0.125962 0.028783 0.837120 O\n0.757036 0.444497 0.616750 O\n0.242964 0.555503 0.116750 O\n0.246281 0.554584 0.381906 O\n0.753719 0.445416 0.881906 O\n0.408969 0.686161 0.543751 O\n0.591031 0.313839 0.043751 O\n0.592217 0.319854 0.454544 O\n0.407783 0.680146 0.954544 O\n0.043185 0.638910 0.599594 O\n0.956815 0.361090 0.099594 O\n0.957067 0.364620 0.398175 O\n0.042933 0.635380 0.898175 O\n0.781815 0.060633 0.519483 O\n0.218185 0.939367 0.019483 O\n0.216894 0.938967 0.480120 O\n0.783106 0.061033 0.980120 O\n0.349403 0.774963 0.750679 O\n0.650597 0.225037 0.250679 O\n0.336494 0.375757 0.706722 O\n0.663506 0.624243 0.206722 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Na",
"Co",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Co-Cu-H-Na-O-S",
"density": 2.5953669635565904,
"density_atomic": 0.08304879597034207,
"volume": 842.8779632759278,
"volume_molar": 7.251328197642496,
"formula_full": "Na6 Co4 Cu2 H16 S8 O34",
"formula_reduced": "Na3Co2CuH8S4O17",
"formula_anonymous": "AB2C3D4E8F17",
"energy": -402.9661701600001,
"energy_per_atom": -5.756659573714288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.05617016,
"band_gap": 0.3119,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.431000Z",
"spacegroup": 4
}
]
}