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{
"id": "mp-1022089",
"created_at": "2022-09-04T14:44:41.238855Z",
"structure_string": "Mg6 Cu1 Si1\n1.0\n3.012501 -5.253545 0.000000\n3.012501 5.253545 0.000000\n0.000000 0.000000 4.955358\nMg Cu Si\n6 1 1\ndirect\n0.167333 0.341495 0.000000 Mg\n0.658505 0.832667 0.000000 Mg\n0.666597 0.333403 0.000000 Mg\n0.329816 0.151135 0.500000 Mg\n0.848865 0.670184 0.500000 Mg\n0.832627 0.167373 0.500000 Mg\n0.163657 0.836343 0.000000 Cu\n0.332599 0.667401 0.500000 Si\n",
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{
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},
{
"id": "mp-1217727",
"created_at": "2022-09-04T14:44:41.277557Z",
"structure_string": "Tb4 Mn2 Cr2 O12\n1.0\n5.750384 0.000000 0.000000\n0.000000 5.381810 0.000000\n0.000000 5.306561 7.500178\nTb Mn Cr O\n4 2 2 12\ndirect\n0.571472 0.730712 0.750450 Tb\n0.071472 0.269288 0.749550 Tb\n0.428528 0.269288 0.249550 Tb\n0.928528 0.730712 0.250450 Tb\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.813742 0.254028 0.942664 O\n0.313742 0.745972 0.557336 O\n0.195062 0.364890 0.446212 O\n0.695062 0.635110 0.053788 O\n0.186258 0.745972 0.057336 O\n0.686258 0.254028 0.442664 O\n0.804938 0.635110 0.553788 O\n0.304938 0.364890 0.946212 O\n0.960185 0.867392 0.744763 O\n0.460185 0.132608 0.755237 O\n0.039815 0.132608 0.255237 O\n0.539815 0.867392 0.244763 O\n",
"nsites": 20,
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"density": 7.451396092984714,
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"volume": 232.1115645131925,
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"formula_full": "Tb4 Mn2 Cr2 O12",
"formula_reduced": "Tb2MnCrO6",
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"updated_at": "2021-11-28T01:36:41.061000Z",
"spacegroup": 14
},
{
"id": "mp-1187752",
"created_at": "2022-09-04T14:44:41.347379Z",
"structure_string": "U1 Be1 O3\n1.0\n3.579678 0.000000 0.000000\n0.000000 3.579678 0.000000\n0.000000 0.000000 3.579678\nU Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"formula_full": "U1 Be1 O3",
"formula_reduced": "UBeO3",
"formula_anonymous": "ABC3",
"energy": -45.13661949,
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},
{
"id": "mp-1218765",
"created_at": "2022-09-04T14:44:41.357966Z",
"structure_string": "Sr4 Mn2 Cr2 O12\n1.0\n-2.749081 4.765535 -0.002657\n-5.458900 -3.155594 2.276968\n-0.037176 -0.025314 6.703238\nSr Mn Cr O\n4 2 2 12\ndirect\n0.999822 0.001362 0.998343 Sr\n0.999810 0.498271 0.501417 Sr\n0.500439 0.250319 0.249775 Sr\n0.500322 0.749668 0.750278 Sr\n0.497929 0.749878 0.249848 Mn\n0.502163 0.249692 0.749889 Mn\n0.000922 0.500843 0.000933 Cr\n0.000819 0.998679 0.498844 Cr\n0.999775 0.250063 0.250073 O\n0.999997 0.749950 0.749889 O\n0.501227 0.999917 0.000172 O\n0.501163 0.500223 0.499864 O\n0.741826 0.374449 0.874426 O\n0.754194 0.875079 0.375112 O\n0.257366 0.626299 0.126230 O\n0.244049 0.125337 0.625423 O\n0.753929 0.624961 0.124874 O\n0.742577 0.126306 0.625834 O\n0.244590 0.375020 0.875024 O\n0.257080 0.873684 0.373753 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Cr-Mn-O-Sr",
"density": 5.414197036562274,
"density_atomic": 0.08621786413275653,
"volume": 231.9704878005839,
"volume_molar": 6.984794648504896,
"formula_full": "Sr4 Mn2 Cr2 O12",
"formula_reduced": "Sr2MnCrO6",
"formula_anonymous": "ABC2D6",
"energy": -154.12116799,
"energy_per_atom": -7.7060583995,
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"updated_at": "2021-11-28T01:36:43.175000Z",
"spacegroup": 123
},
{
"id": "mp-1518253",
"created_at": "2022-09-04T14:44:41.181974Z",
"structure_string": "Sr1 Eu1 Hf1 Sn1 O6\n1.0\n0.000000 -4.121428 -4.121428\n4.121428 0.000000 -4.121428\n4.121428 -4.121428 -0.000000\nSr Eu Hf Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749695 0.250305 0.250305 O\n0.250305 0.749695 0.749695 O\n0.749695 0.250305 0.749695 O\n0.250305 0.749695 0.250305 O\n0.749695 0.749695 0.250305 O\n0.250305 0.250305 0.749695 O\n",
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"elements": [
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],
"chemical_system": "Eu-Hf-O-Sn-Sr",
"density": 7.504624531939093,
"density_atomic": 0.07142115226373064,
"volume": 140.0145430736524,
"volume_molar": 8.431872868366177,
"formula_full": "Sr1 Eu1 Hf1 Sn1 O6",
"formula_reduced": "SrEuHfSnO6",
"formula_anonymous": "ABCDE6",
"energy": -87.36081262,
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"updated_at": "2021-11-28T01:37:03.599000Z",
"spacegroup": 216
},
{
"id": "mp-1078191",
"created_at": "2022-09-04T14:44:41.200179Z",
"structure_string": "Ba4 Te2 O2\n1.0\n5.123684 0.000000 0.000000\n0.000000 5.123684 0.000000\n0.000000 0.000000 10.162949\nBa Te O\n4 2 2\ndirect\n0.500000 0.000000 0.831835 Ba\n0.000000 0.500000 0.168165 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.800463 Te\n0.500000 0.000000 0.199537 Te\n0.500000 0.000000 0.587831 O\n0.000000 0.500000 0.412169 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.206359499378815,
"density_atomic": 0.02998510449718513,
"volume": 266.7991369098282,
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"formula_full": "Ba4 Te2 O2",
"formula_reduced": "Ba2TeO",
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"energy": -43.36979223,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:40.085000Z",
"spacegroup": 129
},
{
"id": "mp-1191486",
"created_at": "2022-09-04T14:44:41.260815Z",
"structure_string": "Pr6 Al2 Fe2 S14\n1.0\n5.058573 -8.761705 0.000000\n5.058573 8.761705 0.000000\n0.000000 0.000000 5.994147\nPr Al Fe S\n6 2 2 14\ndirect\n0.768862 0.141202 0.243795 Pr\n0.372340 0.231138 0.243795 Pr\n0.858798 0.627660 0.243795 Pr\n0.231138 0.858798 0.743795 Pr\n0.627660 0.768862 0.743795 Pr\n0.141202 0.372340 0.743795 Pr\n0.666667 0.333333 0.663520 Al\n0.333333 0.666667 0.163520 Al\n0.000000 0.000000 0.023255 Fe\n0.000000 0.000000 0.523255 Fe\n0.857393 0.089239 0.786435 S\n0.231845 0.142607 0.786435 S\n0.910761 0.768155 0.786435 S\n0.142607 0.910761 0.286435 S\n0.768155 0.857393 0.286435 S\n0.089239 0.231845 0.286435 S\n0.901231 0.419613 0.517941 S\n0.518382 0.098769 0.517941 S\n0.580387 0.481618 0.517941 S\n0.098769 0.580387 0.017941 S\n0.481618 0.901231 0.017941 S\n0.419613 0.518382 0.017941 S\n0.666667 0.333333 0.033420 S\n0.333333 0.666667 0.533420 S\n",
"nsites": 24,
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"formula_full": "Pr6 Al2 Fe2 S14",
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"spacegroup": 173
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{
"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_atomic": 0.06771370705642234,
"volume": 147.6805869108232,
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"formula_full": "Sr2 Nd1 Mn1 O6",
"formula_reduced": "Sr2NdMnO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:41.770000Z",
"spacegroup": 225
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{
"id": "mp-1191444",
"created_at": "2022-09-04T14:44:41.268552Z",
"structure_string": "Ba1 Nb6 O17\n1.0\n-1.931423 4.427061 10.657906\n1.931423 -4.427061 10.657906\n1.931423 4.427061 -10.657906\nBa Nb O\n1 6 17\ndirect\n0.000000 0.000000 0.000000 Ba\n0.179568 0.372666 0.806902 Nb\n0.434236 0.627334 0.806902 Nb\n0.565764 0.372666 0.193098 Nb\n0.820432 0.627334 0.193098 Nb\n0.740119 0.240119 0.500000 Nb\n0.259881 0.759881 0.500000 Nb\n0.185758 0.848234 0.337524 O\n0.489290 0.151766 0.337524 O\n0.510710 0.848234 0.662476 O\n0.814242 0.151766 0.662476 O\n0.098845 0.433011 0.665835 O\n0.232824 0.566989 0.665835 O\n0.767176 0.433011 0.334165 O\n0.901155 0.566989 0.334165 O\n0.953982 0.295192 0.658790 O\n0.363598 0.704808 0.658790 O\n0.636402 0.295192 0.341210 O\n0.046018 0.704808 0.341210 O\n0.288248 0.288248 0.000000 O\n0.711752 0.711752 0.000000 O\n0.418369 0.418369 0.000000 O\n0.581631 0.581631 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 24,
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"density": 4.403933764042547,
"density_atomic": 0.0658394902682801,
"volume": 364.5228707301009,
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"formula_full": "Ba1 Nb6 O17",
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"formula_anonymous": "AB6C17",
"energy": -215.94793953000004,
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"spacegroup": 71
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{
"id": "mp-1218798",
"created_at": "2022-09-04T14:44:41.288104Z",
"structure_string": "Sr4 Nd2 Fe6 O18\n1.0\n2.788780 4.786563 0.000000\n-2.788780 4.786563 0.000000\n0.000000 0.005102 13.490564\nSr Nd Fe O\n4 2 6 18\ndirect\n0.330591 0.335811 0.416719 Sr\n0.664189 0.669409 0.083281 Sr\n0.335811 0.330591 0.916719 Sr\n0.669409 0.664189 0.583281 Sr\n0.999705 0.000295 0.750000 Nd\n0.000295 0.999705 0.250000 Nd\n0.333895 0.332792 0.665861 Fe\n0.666105 0.667208 0.334139 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.332792 0.333895 0.165861 Fe\n0.667208 0.666105 0.834139 Fe\n0.118583 0.205527 0.088554 O\n0.441875 0.558125 0.750000 O\n0.794473 0.881417 0.411446 O\n0.205527 0.118583 0.588554 O\n0.558125 0.441875 0.250000 O\n0.881417 0.794473 0.911446 O\n0.013875 0.534347 0.255995 O\n0.344961 0.847946 0.920725 O\n0.692799 0.173355 0.594197 O\n0.465653 0.986125 0.244005 O\n0.826645 0.307201 0.905803 O\n0.152054 0.655039 0.579275 O\n0.847946 0.344961 0.420725 O\n0.173355 0.692799 0.094197 O\n0.534347 0.013875 0.755995 O\n0.307201 0.826645 0.405803 O\n0.655039 0.152054 0.079275 O\n0.986125 0.465653 0.744005 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 5.818597275944798,
"density_atomic": 0.08329580272439054,
"volume": 360.16220528258924,
"volume_molar": 7.22982498881256,
"formula_full": "Sr4 Nd2 Fe6 O18",
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"energy": -228.4967431,
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"spacegroup": 15
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{
"id": "mp-1201907",
"created_at": "2022-09-04T14:44:30.136032Z",
"structure_string": "Ba20 Hg103\n1.0\n0.000000 12.132016 12.132016\n12.132016 0.000000 12.132016\n12.132016 12.132016 0.000000\nBa Hg\n20 103\ndirect\n0.595249 0.595249 0.214253 Ba\n0.595249 0.214253 0.595249 Ba\n0.214253 0.595249 0.595249 Ba\n0.595249 0.595249 0.595249 Ba\n0.841811 0.841811 0.474568 Ba\n0.841811 0.474568 0.841811 Ba\n0.474568 0.841811 0.841811 Ba\n0.841811 0.841811 0.841811 Ba\n0.183480 0.183480 0.816520 Ba\n0.816520 0.183480 0.816520 Ba\n0.183480 0.816520 0.816520 Ba\n0.816520 0.816520 0.183480 Ba\n0.183480 0.816520 0.183480 Ba\n0.816520 0.183480 0.183480 Ba\n0.055107 0.055107 0.444893 Ba\n0.444893 0.055107 0.444893 Ba\n0.055107 0.444893 0.444893 Ba\n0.444893 0.444893 0.055107 Ba\n0.055107 0.444893 0.055107 Ba\n0.444893 0.055107 0.055107 Ba\n0.420134 0.826082 0.106510 Hg\n0.647274 0.420134 0.106510 Hg\n0.826082 0.647274 0.106510 Hg\n0.647274 0.826082 0.106510 Hg\n0.826082 0.420134 0.106510 Hg\n0.420134 0.647274 0.106510 Hg\n0.647274 0.106510 0.826082 Hg\n0.826082 0.106510 0.420134 Hg\n0.420134 0.106510 0.647274 Hg\n0.420134 0.106510 0.826082 Hg\n0.647274 0.106510 0.420134 Hg\n0.826082 0.106510 0.647274 Hg\n0.106510 0.647274 0.420134 Hg\n0.106510 0.826082 0.647274 Hg\n0.106510 0.420134 0.826082 Hg\n0.106510 0.420134 0.647274 Hg\n0.106510 0.647274 0.826082 Hg\n0.106510 0.826082 0.420134 Hg\n0.826082 0.420134 0.647274 Hg\n0.420134 0.647274 0.826082 Hg\n0.647274 0.826082 0.420134 Hg\n0.826082 0.647274 0.420134 Hg\n0.420134 0.826082 0.647274 Hg\n0.647274 0.420134 0.826082 Hg\n0.618616 0.795073 0.967695 Hg\n0.618616 0.618616 0.967695 Hg\n0.795073 0.618616 0.967695 Hg\n0.618616 0.967695 0.795073 Hg\n0.795073 0.967695 0.618616 Hg\n0.618616 0.967695 0.618616 Hg\n0.967695 0.618616 0.618616 Hg\n0.967695 0.795073 0.618616 Hg\n0.967695 0.618616 0.795073 Hg\n0.795073 0.618616 0.618616 Hg\n0.618616 0.618616 0.795073 Hg\n0.618616 0.795073 0.618616 Hg\n0.992593 0.301507 0.713307 Hg\n0.992593 0.992593 0.713307 Hg\n0.301507 0.992593 0.713307 Hg\n0.992593 0.713307 0.301507 Hg\n0.301507 0.713307 0.992593 Hg\n0.992593 0.713307 0.992593 Hg\n0.713307 0.992593 0.992593 Hg\n0.713307 0.301507 0.992593 Hg\n0.713307 0.992593 0.301507 Hg\n0.301507 0.992593 0.992593 Hg\n0.992593 0.992593 0.301507 Hg\n0.992593 0.301507 0.992593 Hg\n0.455307 0.819845 0.269540 Hg\n0.455307 0.455307 0.269540 Hg\n0.819845 0.455307 0.269540 Hg\n0.455307 0.269540 0.819845 Hg\n0.819845 0.269540 0.455307 Hg\n0.455307 0.269540 0.455307 Hg\n0.269540 0.455307 0.455307 Hg\n0.269540 0.819845 0.455307 Hg\n0.269540 0.455307 0.819845 Hg\n0.819845 0.455307 0.455307 Hg\n0.455307 0.455307 0.819845 Hg\n0.455307 0.819845 0.455307 Hg\n0.201132 0.201132 0.396604 Hg\n0.201132 0.396604 0.201132 Hg\n0.396604 0.201132 0.201132 Hg\n0.201132 0.201132 0.201132 Hg\n0.326482 0.326482 0.020555 Hg\n0.326482 0.020555 0.326482 Hg\n0.020555 0.326482 0.326482 Hg\n0.326482 0.326482 0.326482 Hg\n0.454250 0.454250 0.637250 Hg\n0.454250 0.637250 0.454250 Hg\n0.637250 0.454250 0.454250 Hg\n0.454250 0.454250 0.454250 Hg\n0.048648 0.048648 0.854055 Hg\n0.048648 0.854055 0.048648 Hg\n0.854055 0.048648 0.048648 Hg\n0.048648 0.048648 0.048648 Hg\n0.926566 0.926566 0.220302 Hg\n0.926566 0.220302 0.926566 Hg\n0.220302 0.926566 0.926566 Hg\n0.926566 0.926566 0.926566 Hg\n0.241220 0.956760 0.560801 Hg\n0.241220 0.241220 0.560801 Hg\n0.956760 0.241220 0.560801 Hg\n0.241220 0.560801 0.956760 Hg\n0.956760 0.560801 0.241220 Hg\n0.241220 0.560801 0.241220 Hg\n0.560801 0.241220 0.241220 Hg\n0.560801 0.956760 0.241220 Hg\n0.560801 0.241220 0.956760 Hg\n0.956760 0.241220 0.241220 Hg\n0.241220 0.241220 0.956760 Hg\n0.241220 0.956760 0.241220 Hg\n0.323367 0.323367 0.676633 Hg\n0.676633 0.323367 0.676633 Hg\n0.323367 0.676633 0.676633 Hg\n0.676633 0.676633 0.323367 Hg\n0.323367 0.676633 0.323367 Hg\n0.676633 0.323367 0.323367 Hg\n0.750000 0.750000 0.750000 Hg\n0.123640 0.123640 0.629081 Hg\n0.123640 0.629081 0.123640 Hg\n0.629081 0.123640 0.123640 Hg\n0.123640 0.123640 0.123640 Hg\n",
"nsites": 123,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 10.88357778360348,
"density_atomic": 0.03444103487830956,
"volume": 3571.321257755339,
"volume_molar": 17.485365295433247,
"formula_full": "Ba20 Hg103",
"formula_reduced": "Ba20Hg103",
"formula_anonymous": "A20B103",
"energy": -107.2621829,
"energy_per_atom": -0.8720502674796747,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.2621829,
"band_gap": 0.1802999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2615124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.444000Z",
"spacegroup": 216
}
]
}