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"results": [
{
"id": "mp-1521512",
"created_at": "2022-09-04T14:44:41.263131Z",
"structure_string": "Sr2 Nd1 Mn1 O6\n1.0\n-0.000000 -4.195314 -4.195314\n4.195314 -0.000000 -4.195314\n4.195314 -4.195314 0.000000\nSr Nd Mn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 -0.000000 Mn\n0.772282 0.227718 0.227718 O\n0.227718 0.772282 0.772282 O\n0.772282 0.227718 0.772282 O\n0.227718 0.772282 0.227718 O\n0.772282 0.772282 0.227718 O\n0.227718 0.227718 0.772282 O\n",
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"density": 5.289421587722182,
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"formula_full": "Sr2 Nd1 Mn1 O6",
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"spacegroup": 225
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{
"id": "mp-1218797",
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"structure_string": "Sr4 Nd2 Mn6 O18\n1.0\n2.721420 4.827325 0.000000\n-2.721420 4.827325 0.000000\n0.000000 0.413601 13.454610\nSr Nd Mn O\n4 2 6 18\ndirect\n0.834621 0.831060 0.916886 Sr\n0.168940 0.165379 0.583114 Sr\n0.831060 0.834621 0.416886 Sr\n0.165379 0.168940 0.083114 Sr\n0.494984 0.505016 0.250000 Nd\n0.505016 0.494984 0.750000 Nd\n0.500000 0.500000 0.000000 Mn\n0.833036 0.832601 0.666556 Mn\n0.166964 0.167399 0.333444 Mn\n0.167399 0.166964 0.833444 Mn\n0.500000 0.500000 0.500000 Mn\n0.832601 0.833036 0.166556 Mn\n0.476940 0.068799 0.738284 O\n0.798858 0.390416 0.398449 O\n0.141823 0.717754 0.071670 O\n0.858177 0.282246 0.928330 O\n0.201142 0.609584 0.601551 O\n0.523060 0.931201 0.261716 O\n0.390416 0.798858 0.898449 O\n0.717754 0.141823 0.571670 O\n0.068799 0.476940 0.238284 O\n0.931201 0.523060 0.761716 O\n0.282246 0.858177 0.428330 O\n0.609584 0.201142 0.101551 O\n0.336799 0.338004 0.911294 O\n0.661996 0.663201 0.588706 O\n0.990906 0.009094 0.250000 O\n0.009094 0.990906 0.750000 O\n0.338004 0.336799 0.411294 O\n0.663201 0.661996 0.088706 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 5.9025072398711105,
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"volume": 353.5112345488999,
"volume_molar": 7.096314715649502,
"formula_full": "Sr4 Nd2 Mn6 O18",
"formula_reduced": "Sr2NdMn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -239.82925237,
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"updated_at": "2021-11-28T01:36:43.100000Z",
"spacegroup": 15
},
{
"id": "mp-1218259",
"created_at": "2022-09-04T14:43:03.581520Z",
"structure_string": "Sr4 Nd8 Mn12 O36\n1.0\n5.551309 0.000000 0.000000\n0.000000 7.734350 0.000000\n0.000000 0.000000 16.787614\nSr Nd Mn O\n4 8 12 36\ndirect\n0.994606 0.750000 0.841012 Sr\n0.505394 0.750000 0.341012 Sr\n0.005394 0.250000 0.158988 Sr\n0.494606 0.250000 0.658988 Sr\n0.990077 0.750000 0.511803 Nd\n0.990113 0.750000 0.179411 Nd\n0.509887 0.750000 0.679411 Nd\n0.509923 0.750000 0.011803 Nd\n0.009887 0.250000 0.820589 Nd\n0.009923 0.250000 0.488197 Nd\n0.490077 0.250000 0.988197 Nd\n0.490113 0.250000 0.320589 Nd\n0.500543 0.999007 0.833922 Mn\n0.500000 0.000000 0.500000 Mn\n0.499457 0.000993 0.166078 Mn\n0.000000 0.500000 0.000000 Mn\n0.000543 0.499007 0.666078 Mn\n0.999457 0.500993 0.333922 Mn\n0.500543 0.500993 0.833922 Mn\n0.500000 0.500000 0.500000 Mn\n0.499457 0.499007 0.166078 Mn\n0.000000 0.000000 0.000000 Mn\n0.000543 0.000993 0.666078 Mn\n0.999457 0.999007 0.333922 Mn\n0.081354 0.750000 0.996525 O\n0.079461 0.750000 0.659918 O\n0.058455 0.750000 0.328618 O\n0.441545 0.750000 0.828618 O\n0.418646 0.750000 0.496525 O\n0.420539 0.750000 0.159918 O\n0.941545 0.250000 0.671382 O\n0.920539 0.250000 0.340082 O\n0.918646 0.250000 0.003475 O\n0.579461 0.250000 0.840082 O\n0.581354 0.250000 0.503475 O\n0.558455 0.250000 0.171382 O\n0.713834 0.964858 0.930360 O\n0.720029 0.950694 0.592153 O\n0.734388 0.966078 0.255722 O\n0.765612 0.533922 0.755722 O\n0.786166 0.535142 0.430360 O\n0.779971 0.549306 0.092153 O\n0.265612 0.466078 0.744278 O\n0.279971 0.450694 0.407847 O\n0.286166 0.464858 0.069640 O\n0.220029 0.049306 0.907847 O\n0.213834 0.035142 0.569640 O\n0.234388 0.033922 0.244278 O\n0.265612 0.033922 0.744278 O\n0.279971 0.049306 0.407847 O\n0.286166 0.035142 0.069640 O\n0.220029 0.450694 0.907847 O\n0.213834 0.464858 0.569640 O\n0.234388 0.466078 0.244278 O\n0.713834 0.535142 0.930360 O\n0.720029 0.549306 0.592153 O\n0.734388 0.533922 0.255722 O\n0.765612 0.966078 0.755722 O\n0.786166 0.964858 0.430360 O\n0.779971 0.950694 0.092153 O\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Mn-Nd-O-Sr",
"density": 6.311551528463293,
"density_atomic": 0.08324210470009924,
"volume": 720.7890792305792,
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"formula_full": "Sr4 Nd8 Mn12 O36",
"formula_reduced": "SrNd2Mn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -501.98410079000007,
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"updated_at": "2021-11-28T01:35:59.064000Z",
"spacegroup": 62
},
{
"id": "mp-1218753",
"created_at": "2022-09-04T14:42:11.288809Z",
"structure_string": "Sr2 Nd1 Mn2 O7\n1.0\n-1.956038 1.956038 10.094753\n1.956038 -1.956038 10.094753\n1.956038 1.956038 -10.094753\nSr Nd Mn O\n2 1 2 7\ndirect\n0.505251 0.505251 0.000000 Sr\n0.682543 0.682543 0.000000 Sr\n0.317801 0.317801 0.000000 Nd\n0.903429 0.903429 0.000000 Mn\n0.098986 0.098986 0.000000 Mn\n0.803793 0.803793 0.000000 O\n0.202687 0.202687 0.000000 O\n0.895830 0.395830 0.500000 O\n0.395830 0.895830 0.500000 O\n0.097643 0.597643 0.500000 O\n0.597643 0.097643 0.500000 O\n0.998563 0.998563 0.000000 O\n",
"nsites": 12,
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"elements": [
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],
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"volume": 154.49351829594715,
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"formula_full": "Sr2 Nd1 Mn2 O7",
"formula_reduced": "Sr2NdMn2O7",
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"energy": -94.80853407,
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"updated_at": "2021-11-28T01:35:42.059000Z",
"spacegroup": 107
},
{
"id": "mp-1218717",
"created_at": "2022-09-04T14:43:58.665877Z",
"structure_string": "Sr2 Nd1 Mn2 O7\n1.0\n-1.957537 1.957537 10.050689\n1.957537 -1.957537 10.050689\n1.957537 1.957537 -10.050689\nSr Nd Mn O\n2 1 2 7\ndirect\n0.317128 0.317128 0.000000 Sr\n0.682872 0.682872 0.000000 Sr\n0.500000 0.500000 0.000000 Nd\n0.902605 0.902605 0.000000 Mn\n0.097395 0.097395 0.000000 Mn\n0.806291 0.806291 0.000000 O\n0.193709 0.193709 0.000000 O\n0.909885 0.409885 0.500000 O\n0.409885 0.909885 0.500000 O\n0.090115 0.590115 0.500000 O\n0.590115 0.090115 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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],
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"density": 5.835184255181803,
"density_atomic": 0.07789426090364139,
"volume": 154.05499533328296,
"volume_molar": 7.731173888984776,
"formula_full": "Sr2 Nd1 Mn2 O7",
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"energy": -94.81715156,
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"updated_at": "2021-11-28T01:36:09.109000Z",
"spacegroup": 139
},
{
"id": "mp-1517226",
"created_at": "2022-09-04T14:39:15.499903Z",
"structure_string": "Sr1 Nd1 Mn4 O12\n1.0\n5.377057 0.000000 0.000000\n0.000000 5.377057 -0.000000\n0.000000 -0.000000 7.600340\nSr Nd Mn O\n1 1 4 12\ndirect\n-0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Nd\n-0.000000 0.500000 0.748411 Mn\n-0.000000 0.500000 0.251589 Mn\n0.500000 0.000000 0.748411 Mn\n0.500000 -0.000000 0.251589 Mn\n0.256991 0.256991 0.759988 O\n0.256991 0.256991 0.240012 O\n0.743009 0.743009 0.759988 O\n0.743009 0.743009 0.240012 O\n0.743009 0.256991 0.759988 O\n0.743009 0.256991 0.240012 O\n0.256991 0.743009 0.759988 O\n0.256991 0.743009 0.240012 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
"nsites": 18,
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"elements": [
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"formula_full": "Sr1 Nd1 Mn4 O12",
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"spacegroup": 123
},
{
"id": "mp-1218675",
"created_at": "2022-09-04T14:43:59.196654Z",
"structure_string": "Sr4 Nd1 Mn5 O15\n1.0\n2.742368 8.243758 0.000000\n-2.742368 8.243758 0.000000\n0.000000 1.837870 6.457647\nSr Nd Mn O\n4 1 5 15\ndirect\n0.899454 0.899454 0.899625 Sr\n0.300224 0.300224 0.299461 Sr\n0.699776 0.699776 0.700539 Sr\n0.100546 0.100546 0.100375 Sr\n0.500000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Mn\n0.700376 0.700376 0.199061 Mn\n0.100605 0.100605 0.599736 Mn\n0.899395 0.899395 0.400264 Mn\n0.299624 0.299624 0.800939 Mn\n0.207449 0.695400 0.207374 O\n0.400731 0.887935 0.401883 O\n0.792551 0.304600 0.792626 O\n0.599269 0.112065 0.598117 O\n0.000000 0.500000 0.000000 O\n0.201044 0.201044 0.695494 O\n0.402574 0.402574 0.891784 O\n0.798956 0.798956 0.304506 O\n0.597426 0.597426 0.108216 O\n0.000000 0.000000 0.500000 O\n0.304600 0.792551 0.792626 O\n0.500000 0.000000 0.000000 O\n0.887935 0.400731 0.401883 O\n0.695400 0.207449 0.207374 O\n0.112065 0.599269 0.598117 O\n",
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"density": 5.740616325012522,
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"formula_full": "Sr4 Nd1 Mn5 O15",
"formula_reduced": "Sr4NdMn5O15",
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"energy": -195.69482782,
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},
{
"id": "mp-1521236",
"created_at": "2022-09-04T14:39:34.506033Z",
"structure_string": "Sr1 Nd1 Hf2 O6\n1.0\n0.000000 0.000000 4.219216\n3.983118 -4.078061 0.000000\n3.983118 4.078061 0.000000\nSr Nd Hf O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 -0.000000 Nd\n-0.000000 0.000000 0.500000 Hf\n0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n-0.000000 0.318123 0.681877 O\n0.000000 0.681877 0.318123 O\n-0.000000 0.820214 0.820214 O\n0.000000 0.179786 0.179786 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.296569509090714,
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"volume": 137.068810941894,
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"formula_full": "Sr1 Nd1 Hf2 O6",
"formula_reduced": "SrNdHf2O6",
"formula_anonymous": "ABC2D6",
"energy": -92.6589993,
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"updated_at": "2021-11-28T01:34:37.014000Z",
"spacegroup": 65
},
{
"id": "mp-1521073",
"created_at": "2022-09-04T14:46:25.356842Z",
"structure_string": "Sr1 Nd1 Hf4 O12\n1.0\n0.000000 -4.062884 -4.094248\n0.000000 -4.062884 4.094248\n-8.202086 0.000000 0.000000\nSr Nd Hf O\n1 1 4 12\ndirect\n0.972891 0.027109 0.000000 Sr\n0.532464 0.467536 0.500000 Nd\n0.488161 0.987859 0.251362 Hf\n0.488161 0.987859 0.748638 Hf\n0.012141 0.511839 0.748638 Hf\n0.012141 0.511839 0.251362 Hf\n0.213214 0.215784 0.240388 O\n0.784216 0.786786 0.240388 O\n0.784216 0.786786 0.759612 O\n0.213214 0.215784 0.759612 O\n0.306074 0.693926 0.307589 O\n0.721985 0.278015 0.238887 O\n0.721985 0.278015 0.761113 O\n0.306074 0.693926 0.692411 O\n0.459889 0.974288 0.000000 O\n0.509163 0.064002 0.500000 O\n0.025712 0.540111 0.000000 O\n0.935998 0.490837 0.500000 O\n",
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"density": 6.924011702943716,
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"volume": 272.87445588117663,
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"formula_full": "Sr1 Nd1 Hf4 O12",
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"energy": -167.5069893,
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"spacegroup": 38
},
{
"id": "mp-1218095",
"created_at": "2022-09-04T14:46:36.877962Z",
"structure_string": "Sr1 Nd1 Ga1 O4\n1.0\n-1.933838 1.933838 6.262103\n1.933838 -1.933838 6.262103\n1.933838 1.933838 -6.262103\nSr Nd Ga O\n1 1 1 4\ndirect\n0.643838 0.643838 0.000000 Sr\n0.360209 0.360209 0.000000 Nd\n0.005314 0.005314 0.000000 Ga\n0.992127 0.492127 0.500000 O\n0.492127 0.992127 0.500000 O\n0.835022 0.835022 0.000000 O\n0.171363 0.171363 0.000000 O\n",
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"elements": [
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],
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"volume": 93.67428303630872,
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"formula_full": "Sr1 Nd1 Ga1 O4",
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"energy": -50.7458862,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.9978862,
"band_gap": 3.3314000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.73e-05,
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"updated_at": "2021-11-28T01:37:38.783000Z",
"spacegroup": 107
},
{
"id": "mp-1218128",
"created_at": "2022-09-04T14:45:39.838061Z",
"structure_string": "Sr2 Nd2 Ga6 O14\n1.0\n5.685449 -5.743005 0.000000\n5.685449 5.743005 0.000000\n0.000000 0.000000 5.352390\nSr Nd Ga O\n2 2 6 14\ndirect\n0.161543 0.838457 0.490237 Sr\n0.838457 0.161543 0.490237 Sr\n0.661624 0.661624 0.512503 Nd\n0.338376 0.338376 0.512503 Nd\n0.358070 0.641930 0.033825 Ga\n0.853822 0.853822 0.966923 Ga\n0.641930 0.358070 0.033825 Ga\n0.146178 0.146178 0.966923 Ga\n0.500000 0.000000 0.996919 Ga\n0.000000 0.500000 0.996919 Ga\n0.417881 0.835176 0.203922 O\n0.903231 0.657716 0.790232 O\n0.582119 0.164824 0.203922 O\n0.096769 0.342284 0.790232 O\n0.342284 0.096769 0.790232 O\n0.835176 0.417881 0.203922 O\n0.657716 0.903231 0.790232 O\n0.164824 0.582119 0.203922 O\n0.000000 0.000000 0.817679 O\n0.500000 0.500000 0.207570 O\n0.371620 0.628380 0.693587 O\n0.848268 0.848268 0.305072 O\n0.628380 0.371620 0.693587 O\n0.151732 0.151732 0.305072 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Ga",
"O"
],
"chemical_system": "Ga-Nd-O-Sr",
"density": 5.254647196547145,
"density_atomic": 0.06866406851750806,
"volume": 349.5277882329452,
"volume_molar": 8.770439751126116,
"formula_full": "Sr2 Nd2 Ga6 O14",
"formula_reduced": "SrNdGa3O7",
"formula_anonymous": "ABC3D7",
"energy": -168.31403944,
"energy_per_atom": -7.013084976666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -158.69603944,
"band_gap": 3.268,
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"is_magnetic": false,
"total_magnetization": 0.0010685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.077000Z",
"spacegroup": 35
},
{
"id": "mp-1519522",
"created_at": "2022-09-04T14:40:29.626203Z",
"structure_string": "Sr2 Nd1 Fe1 O6\n1.0\n0.000000 -4.152573 -4.152573\n4.152573 0.000000 -4.152573\n4.152573 -4.152573 0.000000\nSr Nd Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 -0.000000 Fe\n0.773165 0.226835 0.226835 O\n0.226835 0.773165 0.773165 O\n0.773165 0.226835 0.773165 O\n0.226835 0.773165 0.226835 O\n0.773165 0.773165 0.226835 O\n0.226835 0.226835 0.773165 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Fe",
"O"
],
"chemical_system": "Fe-Nd-O-Sr",
"density": 5.464951048110481,
"density_atomic": 0.06982616282069612,
"volume": 143.21279583526035,
"volume_molar": 8.624476151530798,
"formula_full": "Sr2 Nd1 Fe1 O6",
"formula_reduced": "Sr2NdFeO6",
"formula_anonymous": "ABC2D6",
"energy": -72.14488814,
"energy_per_atom": -7.214488814000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.76688814,
"band_gap": 0.2372,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.564000Z",
"spacegroup": 225
}
]
}