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"results": [
{
"id": "mp-731744",
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"structure_string": "Fe2 S8 Br8 N10\n1.0\n9.396627 3.569513 0.000000\n-9.396627 3.569513 0.000000\n0.000000 0.587827 12.035723\nFe S Br N\n2 8 8 10\ndirect\n0.928789 0.561048 0.803053 Fe\n0.561048 0.928789 0.303053 Fe\n0.255522 0.359659 0.113420 S\n0.359659 0.255522 0.613420 S\n0.596979 0.463273 0.094272 S\n0.463273 0.596979 0.594272 S\n0.360597 0.281523 0.287067 S\n0.281523 0.360597 0.787067 S\n0.219673 0.061211 0.100291 S\n0.061211 0.219673 0.600291 S\n0.168372 0.634381 0.903914 Br\n0.634381 0.168372 0.403914 Br\n0.091395 0.672736 0.592702 Br\n0.672736 0.091395 0.092702 Br\n0.639926 0.221767 0.791652 Br\n0.221767 0.639926 0.291652 Br\n0.899581 0.763780 0.828237 Br\n0.763780 0.899581 0.328237 Br\n0.696959 0.982054 0.990772 N\n0.982054 0.696959 0.490772 N\n0.484698 0.518078 0.062491 N\n0.518078 0.484698 0.562491 N\n0.585096 0.441190 0.228951 N\n0.441190 0.585096 0.728951 N\n0.232081 0.065897 0.234776 N\n0.065897 0.232081 0.734776 N\n0.130807 0.140929 0.068099 N\n0.140929 0.130807 0.568099 N\n",
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"formula_full": "Fe2 S8 Br8 N10",
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{
"id": "mp-1227094",
"created_at": "2022-09-04T14:47:42.721150Z",
"structure_string": "Ca2 U2 Ti4 O14\n1.0\n-3.573752 3.651351 5.111806\n3.573752 -3.651351 5.111806\n3.573752 3.651351 -5.111806\nCa U Ti O\n2 2 4 14\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.134826 0.884826 0.250000 O\n0.865174 0.115174 0.750000 O\n0.417252 0.167252 0.250000 O\n0.821601 0.571601 0.250000 O\n0.428399 0.588087 0.260839 O\n0.827248 0.167560 0.239161 O\n0.428399 0.167560 0.840312 O\n0.827248 0.588087 0.659688 O\n0.582748 0.832748 0.750000 O\n0.178399 0.428399 0.750000 O\n0.571601 0.411913 0.739161 O\n0.172752 0.832440 0.760839 O\n0.571601 0.832440 0.159688 O\n0.172752 0.411913 0.340312 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.047238133648599,
"density_atomic": 0.08245373468983494,
"volume": 266.8162950138898,
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"formula_full": "Ca2 U2 Ti4 O14",
"formula_reduced": "CaUTi2O7",
"formula_anonymous": "ABC2D7",
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"updated_at": "2021-11-28T01:38:19.758000Z",
"spacegroup": 74
},
{
"id": "mp-1225374",
"created_at": "2022-09-04T14:47:42.745763Z",
"structure_string": "Eu4 B1 Pd12\n1.0\n4.285859 0.000000 0.000000\n0.000000 4.285859 0.000000\n0.000000 0.000000 16.639769\nEu B Pd\n4 1 12\ndirect\n0.000000 0.000000 0.869047 Eu\n0.000000 0.000000 0.130953 Eu\n0.000000 0.000000 0.375320 Eu\n0.000000 0.000000 0.624680 Eu\n0.500000 0.500000 0.000000 B\n0.000000 0.500000 0.000000 Pd\n0.000000 0.500000 0.249048 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.500000 0.750952 Pd\n0.500000 0.500000 0.872585 Pd\n0.500000 0.500000 0.127415 Pd\n0.500000 0.500000 0.374893 Pd\n0.500000 0.500000 0.625107 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.000000 0.249048 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.000000 0.750952 Pd\n",
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"elements": [
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],
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"density": 10.299052215447006,
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"volume": 305.6490506578579,
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"formula_full": "Eu4 B1 Pd12",
"formula_reduced": "Eu4BPd12",
"formula_anonymous": "AB4C12",
"energy": -119.59946956,
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},
{
"id": "mp-1313604",
"created_at": "2022-09-04T14:47:42.925531Z",
"structure_string": "Co6 Te2 O16\n1.0\n-5.203695 -1.559888 2.563305\n-1.775092 -9.957528 -2.574112\n5.206054 -1.573164 2.559481\nCo Te O\n6 2 16\ndirect\n0.504466 0.752355 0.252232 Co\n0.003693 0.748139 0.752454 Co\n0.503115 0.999179 0.503298 Co\n0.499456 0.248175 0.748150 Co\n0.995473 0.252338 0.243265 Co\n0.497640 0.499154 0.997576 Co\n0.004096 0.999174 0.005958 Te\n0.994889 0.499129 0.496697 Te\n0.289670 0.143193 0.606919 O\n0.249661 0.643161 0.066900 O\n0.715378 0.356817 0.892375 O\n0.750991 0.856824 0.428166 O\n0.764902 0.623585 0.601406 O\n0.774730 0.123613 0.111267 O\n0.256350 0.885043 0.350702 O\n0.255860 0.383356 0.843888 O\n0.772390 0.883402 0.860556 O\n0.763995 0.385029 0.358302 O\n0.221537 0.618800 0.634165 O\n0.239205 0.113193 0.150481 O\n0.736578 0.613208 0.147851 O\n0.747245 0.118836 0.659930 O\n0.234210 0.877148 0.898634 O\n0.224471 0.377147 0.388829 O\n",
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"density_atomic": 0.07803620762169297,
"volume": 307.5495431088624,
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"formula_full": "Co6 Te2 O16",
"formula_reduced": "Co3TeO8",
"formula_anonymous": "AB3C8",
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"updated_at": "2021-11-28T01:38:21.921000Z",
"spacegroup": 15
},
{
"id": "mp-1277628",
"created_at": "2022-09-04T14:47:45.386080Z",
"structure_string": "Mn6 O4 F8\n1.0\n-0.002928 4.664567 -0.006014\n0.218958 -0.012082 9.775107\n4.782778 -0.003026 0.108574\nMn O F\n6 4 8\ndirect\n0.980656 0.008994 0.965373 Mn\n0.019358 0.657702 0.034533 Mn\n0.480168 0.158050 0.536649 Mn\n0.519758 0.508617 0.463378 Mn\n0.500002 0.833328 0.499972 Mn\n0.999951 0.333318 0.000061 Mn\n0.826861 0.502010 0.196894 O\n0.325356 0.660007 0.295618 O\n0.674637 0.006637 0.704390 O\n0.173100 0.164738 0.803185 O\n0.767159 0.169927 0.221782 F\n0.264275 0.002105 0.278722 F\n0.735713 0.664488 0.721273 F\n0.232784 0.496761 0.778307 F\n0.810076 0.847071 0.178672 F\n0.306755 0.319725 0.318739 F\n0.693206 0.346941 0.681342 F\n0.190187 0.819578 0.821110 F\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "Mn6 O4 F8",
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"spacegroup": 2
},
{
"id": "mp-1184527",
"created_at": "2022-09-04T14:47:43.174205Z",
"structure_string": "Gd1 Dy1 Tl2\n1.0\n0.000000 3.819622 3.819622\n3.819622 0.000000 3.819622\n3.819622 3.819622 0.000000\nGd Dy Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
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],
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"density": 10.854189401367156,
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"volume": 111.45284371159325,
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"formula_full": "Gd1 Dy1 Tl2",
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"energy": -24.84357397,
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{
"id": "mp-1188063",
"created_at": "2022-09-04T14:47:55.524588Z",
"structure_string": "Yb3 Ce1\n1.0\n0.000000 4.286278 4.286278\n4.286278 0.000000 4.286278\n4.286278 4.286278 0.000000\nYb Ce\n3 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Ce\n",
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"density": 6.950547440495217,
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{
"id": "mp-1176679",
"created_at": "2022-09-04T14:47:42.211804Z",
"structure_string": "Li4 Fe4 Sn4 O16\n1.0\n6.125214 0.000000 0.000000\n0.000000 6.125214 0.000000\n0.000000 0.000000 8.625830\nLi Fe Sn O\n4 4 4 16\ndirect\n0.000000 0.210994 0.000000 Li\n0.000000 0.789006 0.500000 Li\n0.210994 0.000000 0.250000 Li\n0.789006 0.000000 0.750000 Li\n0.253923 0.253923 0.625000 Fe\n0.253923 0.746077 0.875000 Fe\n0.746077 0.253923 0.375000 Fe\n0.746077 0.746077 0.125000 Fe\n0.226231 0.500000 0.250000 Sn\n0.500000 0.226231 0.000000 Sn\n0.500000 0.773769 0.500000 Sn\n0.773769 0.500000 0.750000 Sn\n0.001260 0.255017 0.252869 O\n0.001260 0.744983 0.247131 O\n0.255017 0.001260 0.997131 O\n0.255017 0.998740 0.502869 O\n0.260467 0.483082 0.007888 O\n0.260467 0.516918 0.492112 O\n0.483082 0.260467 0.242112 O\n0.483082 0.739533 0.257888 O\n0.516918 0.260467 0.757888 O\n0.516918 0.739533 0.742112 O\n0.739533 0.516918 0.507888 O\n0.739533 0.483082 0.992112 O\n0.744983 0.001260 0.002869 O\n0.744983 0.998740 0.497131 O\n0.998740 0.255017 0.747131 O\n0.998740 0.744983 0.752869 O\n",
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"elements": [
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"formula_full": "Li4 Fe4 Sn4 O16",
"formula_reduced": "LiFeSnO4",
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{
"id": "mp-1638820",
"created_at": "2022-09-04T14:47:42.332462Z",
"structure_string": "La2 Zn2 Fe2 Mo2 O12\n1.0\n-0.029822 5.492825 0.020830\n0.002559 0.031348 7.851974\n5.816248 -0.032167 0.002465\nLa Zn Fe Mo O\n2 2 2 2 12\ndirect\n0.981651 0.246348 0.057275 La\n0.480449 0.747189 0.442824 La\n0.483502 0.247219 0.396290 Zn\n0.975141 0.752205 0.103726 Zn\n0.497233 0.501531 0.988726 Fe\n0.994352 0.001137 0.523335 Fe\n0.497118 0.996982 0.974849 Mo\n0.001852 0.496497 0.528435 Mo\n0.627198 0.754207 0.028355 O\n0.131501 0.252881 0.472280 O\n0.190275 0.942206 0.194669 O\n0.699928 0.441266 0.309513 O\n0.176043 0.549851 0.212345 O\n0.700738 0.051849 0.300518 O\n0.914194 0.749326 0.497338 O\n0.411335 0.245632 0.013243 O\n0.301681 0.549467 0.694204 O\n0.811503 0.056888 0.790376 O\n0.311316 0.956559 0.688570 O\n0.812987 0.460759 0.783129 O\n",
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"volume": 250.84061029861607,
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"formula_full": "La2 Zn2 Fe2 Mo2 O12",
"formula_reduced": "LaZnFeMoO6",
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"energy": -156.3279093,
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{
"id": "mp-1176305",
"created_at": "2022-09-04T14:47:42.354235Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.767900 0.000000 0.000000\n0.000000 5.090030 0.000000\n0.000000 1.496644 9.593438\nLi Mn Co O\n9 2 5 16\ndirect\n0.252472 0.262228 0.738384 Li\n0.252472 0.737772 0.261616 Li\n0.502022 0.759894 0.734410 Li\n0.502022 0.240106 0.265590 Li\n0.749233 0.246815 0.732822 Li\n0.749233 0.753185 0.267178 Li\n0.998108 0.750175 0.738480 Li\n0.998108 0.249825 0.261520 Li\n0.749641 0.000000 0.500000 Li\n0.006180 0.000000 0.000000 Mn\n0.751934 0.500000 0.000000 Mn\n0.990379 0.500000 0.500000 Co\n0.248015 0.500000 0.000000 Co\n0.249296 0.000000 0.500000 Co\n0.499475 0.000000 0.000000 Co\n0.496970 0.500000 0.500000 Co\n0.246665 0.856084 0.890600 O\n0.254823 0.380892 0.384282 O\n0.499414 0.369600 0.893138 O\n0.484527 0.858894 0.391709 O\n0.757044 0.855962 0.889223 O\n0.742377 0.397709 0.382275 O\n0.997154 0.392169 0.886202 O\n0.020214 0.876969 0.384691 O\n0.254823 0.619108 0.615718 O\n0.246665 0.143916 0.109400 O\n0.484527 0.141106 0.608291 O\n0.499414 0.630400 0.106862 O\n0.742377 0.602291 0.617725 O\n0.757044 0.144038 0.110777 O\n0.020214 0.123031 0.615309 O\n0.997154 0.607831 0.113798 O\n",
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"elements": [
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],
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"density": 4.262613316032774,
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"volume": 281.6516744143492,
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"formula_full": "Li9 Mn2 Co5 O16",
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"formula_anonymous": "A2B5C9D16",
"energy": -208.75747316,
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{
"id": "mp-1198864",
"created_at": "2022-09-04T14:47:55.526782Z",
"structure_string": "Cr6 S6 O36\n1.0\n6.213234 3.607044 -0.485779\n6.213234 -3.607044 -0.485779\n0.140587 0.000000 -14.083738\nCr S O\n6 6 36\ndirect\n0.933390 0.080386 0.508469 Cr\n0.080386 0.933390 0.008469 Cr\n0.151946 0.264961 0.317870 Cr\n0.264961 0.151946 0.817870 Cr\n0.397591 0.771138 0.203825 Cr\n0.771138 0.397591 0.703825 Cr\n0.657673 0.581878 0.401796 S\n0.581878 0.657673 0.901796 S\n0.896959 0.011157 0.291412 S\n0.011157 0.896959 0.791412 S\n0.235107 0.471389 0.123675 S\n0.471389 0.235107 0.623675 S\n0.672664 0.397045 0.462247 O\n0.397045 0.672664 0.962247 O\n0.553764 0.775892 0.454920 O\n0.775892 0.553764 0.954920 O\n0.818544 0.016870 0.395845 O\n0.016870 0.818544 0.895845 O\n0.874904 0.537355 0.363265 O\n0.537355 0.874904 0.863265 O\n0.519120 0.602360 0.321831 O\n0.602360 0.519120 0.821831 O\n0.114856 0.816553 0.285283 O\n0.816553 0.114856 0.785283 O\n0.911598 0.208681 0.267561 O\n0.208681 0.911598 0.767561 O\n0.749628 0.997247 0.232378 O\n0.997247 0.749628 0.732378 O\n0.092869 0.446809 0.205196 O\n0.446809 0.092869 0.705196 O\n0.395308 0.514839 0.167577 O\n0.514839 0.395308 0.667577 O\n0.078462 0.666306 0.068990 O\n0.666306 0.078462 0.568990 O\n0.344287 0.279852 0.071512 O\n0.279852 0.344287 0.571512 O\n0.096940 0.134918 0.430028 O\n0.134918 0.096940 0.930028 O\n0.333272 0.034226 0.265575 O\n0.034226 0.333272 0.765575 O\n0.208183 0.932588 0.108238 O\n0.932588 0.208183 0.608238 O\n0.299274 0.334247 0.365171 O\n0.334247 0.299274 0.865171 O\n0.620405 0.720178 0.152646 O\n0.720178 0.620405 0.652646 O\n0.834587 0.081795 0.035749 O\n0.081795 0.834587 0.535749 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"S",
"O"
],
"chemical_system": "Cr-O-S",
"density": 2.8440259882715098,
"density_atomic": 0.07609624628749333,
"volume": 630.7801283476575,
"volume_molar": 7.913847336500959,
"formula_full": "Cr6 S6 O36",
"formula_reduced": "CrSO6",
"formula_anonymous": "ABC6",
"energy": -334.14404352,
"energy_per_atom": -6.96133424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.41804352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.568000Z",
"spacegroup": 9
},
{
"id": "mp-1357073",
"created_at": "2022-09-04T14:47:42.711618Z",
"structure_string": "Ba4 Mg2 V4 Cu2 F28\n1.0\n2.669328 7.031839 0.000000\n-2.669328 7.031839 0.000000\n0.000000 0.566509 14.744506\nBa Mg V Cu F\n4 2 4 2 28\ndirect\n0.740018 0.891350 0.124353 Ba\n0.891350 0.740018 0.624353 Ba\n0.259982 0.108650 0.875647 Ba\n0.108650 0.259982 0.375647 Ba\n0.433004 0.566996 0.250000 Mg\n0.566996 0.433004 0.750000 Mg\n0.856253 0.901312 0.373795 V\n0.143747 0.098688 0.626205 V\n0.901312 0.856253 0.873795 V\n0.098688 0.143747 0.126205 V\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.911622 0.103086 0.837769 F\n0.596420 0.124849 0.957319 F\n0.403580 0.875151 0.042681 F\n0.148055 0.354061 0.098840 F\n0.505502 0.399714 0.127059 F\n0.600286 0.494498 0.372941 F\n0.124849 0.596420 0.457319 F\n0.896914 0.088378 0.662231 F\n0.038809 0.634188 0.274724 F\n0.851945 0.645939 0.901160 F\n0.577574 0.192335 0.290389 F\n0.645939 0.851945 0.401160 F\n0.192335 0.577574 0.790389 F\n0.422426 0.807665 0.709611 F\n0.399714 0.505502 0.627059 F\n0.961191 0.365812 0.725276 F\n0.295895 0.870548 0.516938 F\n0.088378 0.896914 0.162231 F\n0.704105 0.129452 0.483062 F\n0.870548 0.295895 0.016938 F\n0.875151 0.403580 0.542681 F\n0.807665 0.422426 0.209611 F\n0.634188 0.038809 0.774724 F\n0.129452 0.704105 0.983062 F\n0.494498 0.600286 0.872941 F\n0.103086 0.911622 0.337769 F\n0.365812 0.961191 0.225276 F\n0.354061 0.148055 0.598840 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Mg",
"V",
"Cu",
"F"
],
"chemical_system": "Ba-Cu-F-Mg-V",
"density": 4.382161175004879,
"density_atomic": 0.07226514999958059,
"volume": 553.5171517700047,
"volume_molar": 8.333395502583128,
"formula_full": "Ba4 Mg2 V4 Cu2 F28",
"formula_reduced": "Ba2MgV2CuF14",
"formula_anonymous": "ABC2D2E14",
"energy": -243.73202966,
"energy_per_atom": -6.0933007415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.99602966,
"band_gap": 0.2219,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.599000Z",
"spacegroup": 15
}
]
}