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{
"id": "mp-1045389",
"created_at": "2022-09-04T14:43:04.542123Z",
"structure_string": "Li2 V4 S8\n1.0\n-3.507204 3.507204 5.101164\n3.507204 -3.507204 5.101164\n3.507204 3.507204 -5.101164\nLi V S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.375000 0.125000 0.250000 V\n0.875000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.875000 0.125000 0.750000 V\n0.651988 0.887338 0.764650 S\n0.112662 0.877312 0.764650 S\n0.112662 0.348012 0.235350 S\n0.098012 0.362662 0.735350 S\n0.627312 0.362662 0.264650 S\n0.637338 0.372688 0.735350 S\n0.122688 0.887338 0.235350 S\n0.637338 0.901988 0.264650 S\n",
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"spacegroup": 141
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{
"id": "mp-1262076",
"created_at": "2022-09-04T14:43:04.571007Z",
"structure_string": "Al4 Bi4 O14\n1.0\n0.000000 5.080323 5.080323\n5.080323 0.000000 5.080323\n5.080323 5.080323 0.000000\nAl Bi O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.625000 0.625000 0.125000 Bi\n0.625000 0.125000 0.625000 Bi\n0.125000 0.625000 0.625000 Bi\n0.625000 0.625000 0.625000 Bi\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.466150 0.033850 0.466150 O\n0.216150 0.783850 0.216150 O\n0.466150 0.466150 0.033850 O\n0.033850 0.466150 0.466150 O\n0.466150 0.033850 0.033850 O\n0.033850 0.033850 0.466150 O\n0.033850 0.466150 0.033850 O\n0.783850 0.216150 0.216150 O\n0.216150 0.783850 0.783850 O\n0.783850 0.216150 0.783850 O\n0.216150 0.216150 0.783850 O\n0.783850 0.783850 0.216150 O\n",
"nsites": 22,
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"formula_full": "Al4 Bi4 O14",
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"updated_at": "2021-11-28T01:36:03.804000Z",
"spacegroup": 227
},
{
"id": "mp-562270",
"created_at": "2022-09-04T14:43:04.594302Z",
"structure_string": "Ba2 Yb2 Co8 O14\n1.0\n3.163653 -5.479607 0.000000\n3.163653 5.479607 0.000000\n0.000000 0.000000 10.486582\nBa Yb Co O\n2 2 8 14\ndirect\n0.666667 0.333333 0.517617 Ba\n0.333333 0.666667 0.017617 Ba\n0.666667 0.333333 0.873021 Yb\n0.333333 0.666667 0.373021 Yb\n0.172035 0.827965 0.680673 Co\n0.827965 0.655930 0.180673 Co\n0.827965 0.172035 0.180673 Co\n0.000000 0.000000 0.937129 Co\n0.655930 0.827965 0.680673 Co\n0.172035 0.344070 0.680673 Co\n0.344070 0.172035 0.180673 Co\n0.000000 0.000000 0.437129 Co\n0.671040 0.835520 0.501410 O\n0.505183 0.494817 0.726251 O\n0.835520 0.671040 0.001410 O\n0.494817 0.505183 0.226251 O\n0.164480 0.835520 0.501410 O\n0.989635 0.494817 0.726251 O\n0.000000 0.000000 0.747929 O\n0.505183 0.010365 0.726251 O\n0.494817 0.989635 0.226251 O\n0.328960 0.164480 0.001410 O\n0.010365 0.505183 0.226251 O\n0.164480 0.328960 0.501410 O\n0.000000 0.000000 0.247929 O\n0.835520 0.164480 0.001410 O\n",
"nsites": 26,
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"elements": [
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"Co",
"O"
],
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"density_atomic": 0.0715107183608648,
"volume": 363.5818601177533,
"volume_molar": 8.421312074660541,
"formula_full": "Ba2 Yb2 Co8 O14",
"formula_reduced": "BaYbCo4O7",
"formula_anonymous": "ABC4D7",
"energy": -181.76220867,
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"spacegroup": 186
},
{
"id": "mp-1247334",
"created_at": "2022-09-04T14:43:04.696157Z",
"structure_string": "Mn2 Pb2 N4\n1.0\n3.580984 0.000000 0.000000\n0.000000 3.580984 0.000000\n0.000000 0.000000 9.555589\nMn Pb N\n2 2 4\ndirect\n0.750000 0.750000 0.572074 Mn\n0.250000 0.250000 0.427926 Mn\n0.750000 0.750000 0.143710 Pb\n0.250000 0.250000 0.856290 Pb\n0.750000 0.250000 0.500000 N\n0.250000 0.750000 0.500000 N\n0.750000 0.750000 0.746505 N\n0.250000 0.250000 0.253495 N\n",
"nsites": 8,
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"elements": [
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"Pb",
"N"
],
"chemical_system": "Mn-N-Pb",
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"volume": 122.53558344082053,
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"formula_full": "Mn2 Pb2 N4",
"formula_reduced": "MnPbN2",
"formula_anonymous": "ABC2",
"energy": -58.75830665,
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"updated_at": "2021-11-28T01:35:57.975000Z",
"spacegroup": 129
},
{
"id": "mp-1639121",
"created_at": "2022-09-04T14:43:04.897502Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n-2.786506 -4.328159 0.529917\n-2.313106 4.282666 9.444793\n-7.168574 4.614349 0.000500\nLi Mn Co O\n14 4 6 24\ndirect\n0.246409 0.502499 0.916358 Li\n0.753684 0.497515 0.418832 Li\n0.358118 0.258174 0.536757 Li\n0.862965 0.258369 0.035455 Li\n0.137223 0.741620 0.293759 Li\n0.641970 0.741760 0.794921 Li\n0.384900 0.249931 0.205671 Li\n0.884629 0.250149 0.706323 Li\n0.115573 0.749976 0.956391 Li\n0.614989 0.750067 0.455583 Li\n0.871195 0.255204 0.374973 Li\n0.370865 0.254196 0.874359 Li\n0.629037 0.745710 0.128569 Li\n0.128956 0.744890 0.630010 Li\n0.999661 0.999976 0.996034 Mn\n0.999568 0.999976 0.336749 Mn\n0.500269 0.000051 0.834008 Mn\n0.500000 0.000006 0.495035 Mn\n0.000045 0.999996 0.665198 Co\n0.499761 0.000026 0.164467 Co\n0.254455 0.499049 0.251209 Co\n0.745698 0.500949 0.750256 Co\n0.248952 0.499108 0.592663 Co\n0.751247 0.500903 0.091752 Co\n0.198901 0.107259 0.112511 O\n0.699087 0.107551 0.611010 O\n0.301126 0.892513 0.718589 O\n0.800415 0.892642 0.219810 O\n0.405289 0.607830 0.362555 O\n0.909992 0.609907 0.864410 O\n0.090244 0.390112 0.474342 O\n0.594896 0.392198 0.970389 O\n0.167972 0.117526 0.771097 O\n0.667040 0.118377 0.269528 O\n0.167028 0.119242 0.441379 O\n0.667329 0.118981 0.940313 O\n0.332604 0.881658 0.387951 O\n0.831974 0.882367 0.888630 O\n0.332547 0.881138 0.059154 O\n0.832761 0.880638 0.560843 O\n0.458125 0.605327 0.045969 O\n0.952821 0.603769 0.548440 O\n0.931868 0.615969 0.178574 O\n0.434430 0.616036 0.677438 O\n0.047333 0.396211 0.152280 O\n0.541984 0.394633 0.651367 O\n0.565750 0.383969 0.293507 O\n0.068315 0.384047 0.794583 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.119328011715121,
"density_atomic": 0.1129191034311352,
"volume": 425.0830775438565,
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"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -313.96269954,
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"updated_at": "2021-11-28T01:35:58.193000Z",
"spacegroup": 5
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{
"id": "mp-1206555",
"created_at": "2022-09-04T14:43:04.927095Z",
"structure_string": "Dy4 Cd2 Cu4\n1.0\n7.630028 0.000000 0.000000\n0.000000 7.630028 0.000000\n0.000000 0.000000 3.651580\nDy Cd Cu\n4 2 4\ndirect\n0.676735 0.176735 0.500000 Dy\n0.323265 0.823265 0.500000 Dy\n0.176735 0.323265 0.500000 Dy\n0.823265 0.676735 0.500000 Dy\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.117020 0.617020 0.000000 Cu\n0.882980 0.382980 0.000000 Cu\n0.617020 0.882980 0.000000 Cu\n0.382980 0.117020 0.000000 Cu\n",
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"Cu"
],
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"density": 8.81885626525946,
"density_atomic": 0.04703995708610361,
"volume": 212.58522795196527,
"volume_molar": 12.802181662234215,
"formula_full": "Dy4 Cd2 Cu4",
"formula_reduced": "Dy2CdCu2",
"formula_anonymous": "AB2C2",
"energy": -39.64966474,
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"spacegroup": 127
},
{
"id": "mp-972534",
"created_at": "2022-09-04T14:43:04.935037Z",
"structure_string": "Sm2 Dy6\n1.0\n3.632893 -6.292355 0.000000\n3.632893 6.292355 0.000000\n0.000000 0.000000 5.685537\nSm Dy\n2 6\ndirect\n0.666667 0.333333 0.250000 Sm\n0.333333 0.666667 0.750000 Sm\n0.834225 0.165775 0.750000 Dy\n0.331550 0.165775 0.750000 Dy\n0.834225 0.668450 0.750000 Dy\n0.165775 0.834225 0.250000 Dy\n0.668450 0.834225 0.250000 Dy\n0.165775 0.331550 0.250000 Dy\n",
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"volume": 259.9365252152936,
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"formula_full": "Sm2 Dy6",
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{
"id": "mp-1192517",
"created_at": "2022-09-04T14:43:04.570399Z",
"structure_string": "Tb6 Mn23\n1.0\n0.000000 6.029335 6.029335\n6.029335 0.000000 6.029335\n6.029335 6.029335 0.000000\nTb Mn\n6 23\ndirect\n0.704777 0.704777 0.295223 Tb\n0.295223 0.704777 0.295223 Tb\n0.704777 0.295223 0.295223 Tb\n0.295223 0.295223 0.704777 Tb\n0.704777 0.295223 0.704777 Tb\n0.295223 0.704777 0.704777 Tb\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.877901 0.877901 0.366297 Mn\n0.877901 0.366297 0.877901 Mn\n0.366297 0.877901 0.877901 Mn\n0.877901 0.877901 0.877901 Mn\n0.122099 0.122099 0.633703 Mn\n0.122099 0.633703 0.122099 Mn\n0.633703 0.122099 0.122099 Mn\n0.122099 0.122099 0.122099 Mn\n0.677679 0.677679 0.966964 Mn\n0.677679 0.966964 0.677679 Mn\n0.966964 0.677679 0.677679 Mn\n0.677679 0.677679 0.677679 Mn\n0.322321 0.322321 0.033036 Mn\n0.322321 0.033036 0.322321 Mn\n0.033036 0.322321 0.322321 Mn\n0.322321 0.322321 0.322321 Mn\n",
"nsites": 29,
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"density": 8.398494749388867,
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"volume": 438.36739000811224,
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"formula_full": "Tb6 Mn23",
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"energy": -235.17957867,
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{
"id": "mp-1211130",
"created_at": "2022-09-04T14:43:04.583165Z",
"structure_string": "Lu10 In20 Pd10\n1.0\n-6.880724 6.880724 4.560905\n6.880724 -6.880724 4.560905\n6.880724 6.880724 -4.560905\nLu In Pd\n10 20 10\ndirect\n0.669876 0.389243 0.280633 Lu\n0.108610 0.389243 0.719367 Lu\n0.389243 0.669876 0.280633 Lu\n0.389243 0.108610 0.719367 Lu\n0.676677 0.676677 0.597109 Lu\n0.079567 0.079567 0.402891 Lu\n0.079567 0.676677 0.000000 Lu\n0.676677 0.079567 0.000000 Lu\n0.456649 0.456649 0.000000 Lu\n0.995058 0.995058 0.000000 Lu\n0.268680 0.476885 0.492834 In\n0.984051 0.775846 0.507166 In\n0.775846 0.268680 0.791795 In\n0.268680 0.775846 0.791795 In\n0.476885 0.984051 0.208205 In\n0.984051 0.476885 0.208205 In\n0.775846 0.984051 0.507166 In\n0.476885 0.268680 0.492834 In\n0.248261 0.865517 0.382744 In\n0.482773 0.865517 0.617256 In\n0.865517 0.248261 0.382744 In\n0.865517 0.482773 0.617256 In\n0.357797 0.357797 0.263480 In\n0.094318 0.094318 0.736520 In\n0.094318 0.357797 0.000000 In\n0.357797 0.094318 0.000000 In\n0.879934 0.719400 0.160534 In\n0.558865 0.719400 0.839466 In\n0.719400 0.879934 0.160534 In\n0.719400 0.558865 0.839466 In\n0.114934 0.614934 0.500000 Pd\n0.614934 0.114934 0.500000 Pd\n0.370661 0.370661 0.677637 Pd\n0.693023 0.693023 0.322363 Pd\n0.693023 0.370661 0.000000 Pd\n0.370661 0.693023 0.000000 Pd\n0.236586 0.024969 0.211617 Pd\n0.813352 0.024969 0.788383 Pd\n0.024969 0.236586 0.211617 Pd\n0.024969 0.813352 0.788383 Pd\n",
"nsites": 40,
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"elements": [
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"formula_full": "Lu10 In20 Pd10",
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},
{
"id": "mp-1247224",
"created_at": "2022-09-04T14:43:04.593330Z",
"structure_string": "Mg2 Mn2 Ga2 S8\n1.0\n6.361709 0.001990 3.671521\n2.152179 5.944276 3.620016\n0.033073 -0.039675 7.285749\nMg Mn Ga S\n2 2 2 8\ndirect\n0.875758 0.874176 0.874316 Mg\n0.124278 0.125801 0.125645 Mg\n0.499971 0.499994 0.000091 Mn\n0.500016 0.000050 0.499929 Mn\n0.499995 0.500009 0.500000 Ga\n0.999984 0.500001 0.500015 Ga\n0.736670 0.739572 0.739497 S\n0.263528 0.257972 0.715024 S\n0.263735 0.714779 0.257715 S\n0.715747 0.260466 0.260400 S\n0.736274 0.285206 0.742285 S\n0.284292 0.739514 0.739617 S\n0.263272 0.260413 0.260525 S\n0.736485 0.742043 0.284942 S\n",
"nsites": 14,
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"elements": [
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"S"
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"density": 3.343541536364033,
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"volume": 275.36351679489877,
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"formula_full": "Mg2 Mn2 Ga2 S8",
"formula_reduced": "MgMnGaS4",
"formula_anonymous": "ABCD4",
"energy": -75.37099054,
"energy_per_atom": -5.383642181428571,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -71.34699054,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:59.541000Z",
"spacegroup": 74
},
{
"id": "mp-1209246",
"created_at": "2022-09-04T14:43:04.638677Z",
"structure_string": "Rb2 Cr2 S4 O16\n1.0\n-2.542030 -4.397440 -0.002112\n2.548817 -4.405405 -8.447502\n7.627989 -4.398533 -0.009122\nRb Cr S O\n2 2 4 16\ndirect\n0.249703 0.499921 0.250021 Rb\n0.749634 0.499939 0.750013 Rb\n0.500302 0.000055 0.500034 Cr\n0.000321 0.999919 0.000005 Cr\n0.603420 0.793656 0.936699 S\n0.102931 0.793795 0.436591 S\n0.397160 0.206267 0.063375 S\n0.896686 0.206261 0.563437 S\n0.690117 0.620638 0.023799 O\n0.188867 0.620808 0.523739 O\n0.310099 0.379287 0.976223 O\n0.809277 0.379301 0.476299 O\n0.835266 0.851845 0.961572 O\n0.335111 0.851704 0.461581 O\n0.362402 0.851560 0.010625 O\n0.861959 0.852125 0.510273 O\n0.687368 0.148266 0.038469 O\n0.186718 0.148416 0.538319 O\n0.525202 0.851497 0.750092 O\n0.025147 0.851483 0.250026 O\n0.213917 0.148369 0.989299 O\n0.713485 0.148360 0.489399 O\n0.377397 0.148363 0.249999 O\n0.877509 0.148165 0.750110 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-O-Rb-S",
"density": 2.899107883940878,
"density_atomic": 0.06356582457933632,
"volume": 377.561372936265,
"volume_molar": 9.473865555671011,
"formula_full": "Rb2 Cr2 S4 O16",
"formula_reduced": "RbCr(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -167.27726754,
"energy_per_atom": -6.9698861475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -152.28726754,
"band_gap": 2.7331,
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"total_magnetization": 4.2e-06,
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"updated_at": "2021-11-28T01:35:54.718000Z",
"spacegroup": 150
},
{
"id": "mp-1192593",
"created_at": "2022-09-04T14:43:02.688356Z",
"structure_string": "Sm6 Mg23 C1\n1.0\n0.000000 7.141856 7.141856\n7.141856 0.000000 7.141856\n7.141856 7.141856 0.000000\nSm Mg C\n6 23 1\ndirect\n0.816986 0.816986 0.183014 Sm\n0.183014 0.816986 0.183014 Sm\n0.816986 0.183014 0.183014 Sm\n0.183014 0.183014 0.816986 Sm\n0.816986 0.183014 0.816986 Sm\n0.183014 0.816986 0.816986 Sm\n0.829898 0.829898 0.510306 Mg\n0.829898 0.510306 0.829898 Mg\n0.510306 0.829898 0.829898 Mg\n0.829898 0.829898 0.829898 Mg\n0.170102 0.170102 0.489694 Mg\n0.170102 0.489694 0.170102 Mg\n0.489694 0.170102 0.170102 Mg\n0.170102 0.170102 0.170102 Mg\n0.620257 0.620257 0.139229 Mg\n0.620257 0.139229 0.620257 Mg\n0.139229 0.620257 0.620257 Mg\n0.620257 0.620257 0.620257 Mg\n0.379743 0.379743 0.860771 Mg\n0.379743 0.860771 0.379743 Mg\n0.860771 0.379743 0.379743 Mg\n0.379743 0.379743 0.379743 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 C\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"C"
],
"chemical_system": "C-Mg-Sm",
"density": 3.3577111151812833,
"density_atomic": 0.04117731180941968,
"volume": 728.556544410877,
"volume_molar": 14.624900206871644,
"formula_full": "Sm6 Mg23 C1",
"formula_reduced": "Sm6Mg23C",
"formula_anonymous": "AB6C23",
"energy": -77.09219215,
"energy_per_atom": -2.5697397383333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.09219215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2108735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.527000Z",
"spacegroup": 225
}
]
}