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{
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{
"id": "mp-1221470",
"created_at": "2022-09-04T14:41:02.909838Z",
"structure_string": "Na2 Ca1 Mg5 Si8 O22 F2\n1.0\n5.329829 0.000000 0.000000\n2.374415 9.688586 0.000000\n1.189563 4.837688 9.113307\nNa Ca Mg Si O F\n2 1 5 8 22 2\ndirect\n0.083812 0.455961 0.023517 Na\n0.499969 0.275745 0.449866 Na\n0.500150 0.724211 0.552574 Ca\n0.500664 0.911032 0.176293 Mg\n0.500464 0.090155 0.818558 Mg\n0.999890 0.821704 0.355858 Mg\n0.999606 0.182364 0.635453 Mg\n0.000037 0.999886 0.998948 Mg\n0.707063 0.194049 0.168661 Si\n0.293648 0.637198 0.168791 Si\n0.292337 0.805727 0.832297 Si\n0.708215 0.361814 0.832104 Si\n0.201913 0.115498 0.342323 Si\n0.798399 0.541896 0.341164 Si\n0.800387 0.884508 0.659901 Si\n0.199915 0.455388 0.659129 Si\n0.921534 0.218765 0.252491 O\n0.080662 0.527753 0.253358 O\n0.087092 0.780907 0.742250 O\n0.914453 0.476110 0.743239 O\n0.704930 0.340419 0.000150 O\n0.294711 0.658987 0.000122 O\n0.277133 0.947528 0.339569 O\n0.723875 0.712554 0.339617 O\n0.729105 0.047815 0.666019 O\n0.271835 0.285774 0.666217 O\n0.414351 0.225648 0.232276 O\n0.581994 0.541082 0.235586 O\n0.578783 0.775986 0.760218 O\n0.418599 0.462767 0.762999 O\n0.203066 0.112062 0.496436 O\n0.798443 0.391876 0.496558 O\n0.796980 0.880238 0.506927 O\n0.204057 0.612971 0.507332 O\n0.783503 0.025972 0.170271 O\n0.216058 0.804326 0.169688 O\n0.217577 0.972320 0.832185 O\n0.782602 0.195665 0.831733 O\n0.288720 0.101962 0.000791 F\n0.709468 0.899375 0.000532 F\n",
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"volume_molar": 7.085011928656518,
"formula_full": "Na2 Ca1 Mg5 Si8 O22 F2",
"formula_reduced": "Na2CaMg5Si8(O11F)2",
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"energy": -298.9989875,
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"updated_at": "2021-11-28T01:35:10.979000Z",
"spacegroup": 1
},
{
"id": "mp-1234759",
"created_at": "2022-09-04T14:45:55.529951Z",
"structure_string": "Mg1 Cu2 B2 H8 Cl2 O8\n1.0\n0.000051 -0.000086 5.253321\n6.642118 0.006717 0.000058\n0.006699 6.631093 -0.000086\nMg Cu B H Cl O\n1 2 2 8 2 8\ndirect\n0.000509 0.000014 0.000030 Mg\n0.596649 0.000007 0.500006 Cu\n0.399791 0.499999 0.999993 Cu\n0.499767 0.500002 0.499997 B\n0.500402 0.999997 0.000000 B\n0.775114 0.641492 0.334355 H\n0.775110 0.358512 0.665661 H\n0.355951 0.185203 0.771864 H\n0.355992 0.814772 0.228124 H\n0.224542 0.334639 0.358524 H\n0.224541 0.665368 0.641463 H\n0.645955 0.771918 0.816083 H\n0.645913 0.228082 0.183936 H\n0.140531 0.000009 0.499979 Cl\n0.859003 0.499987 0.999994 Cl\n0.679378 0.085875 0.150017 O\n0.679398 0.914128 0.850000 O\n0.343471 0.557448 0.677733 O\n0.343475 0.442552 0.322253 O\n0.321541 0.149793 0.913853 O\n0.321555 0.850196 0.086140 O\n0.655699 0.677629 0.442030 O\n0.655714 0.322379 0.557967 O\n",
"nsites": 23,
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"elements": [
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"B",
"H",
"Cl",
"O"
],
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"density": 2.7270235407498093,
"density_atomic": 0.09940371954614188,
"volume": 231.3796717568874,
"volume_molar": 6.0582650100981414,
"formula_full": "Mg1 Cu2 B2 H8 Cl2 O8",
"formula_reduced": "MgCu2B2H8(ClO4)2",
"formula_anonymous": "AB2C2D2E8F8",
"energy": -129.14988398,
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"updated_at": "2021-11-28T01:37:12.112000Z",
"spacegroup": 81
},
{
"id": "mp-696825",
"created_at": "2022-09-04T14:45:55.401942Z",
"structure_string": "Ca4 Al4 Fe2 Si6 H2 O26\n1.0\n5.715017 0.000000 0.000000\n0.000000 9.008291 0.000000\n0.000000 4.396102 9.269853\nCa Al Fe Si H O\n4 4 2 6 2 26\ndirect\n0.250000 0.244934 0.151108 Ca\n0.750000 0.755066 0.848892 Ca\n0.250000 0.393744 0.423763 Ca\n0.750000 0.606256 0.576237 Ca\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.750000 0.706110 0.224263 Fe\n0.250000 0.293890 0.775737 Fe\n0.250000 0.661224 0.047415 Si\n0.750000 0.338776 0.952585 Si\n0.750000 0.314028 0.274865 Si\n0.250000 0.685972 0.725135 Si\n0.250000 0.816137 0.319010 Si\n0.750000 0.183863 0.680990 Si\n0.750000 0.945137 0.325745 H\n0.250000 0.054863 0.674255 H\n0.493310 0.767239 0.039530 O\n0.993310 0.232761 0.960470 O\n0.506690 0.232761 0.960470 O\n0.006690 0.767239 0.039530 O\n0.480628 0.695479 0.357271 O\n0.980628 0.304521 0.642729 O\n0.519372 0.304521 0.642729 O\n0.019372 0.695479 0.357271 O\n0.513775 0.203478 0.338376 O\n0.013775 0.796522 0.661624 O\n0.486225 0.796522 0.661624 O\n0.986225 0.203478 0.338376 O\n0.750000 0.948666 0.128348 O\n0.250000 0.051334 0.871652 O\n0.250000 0.958184 0.145992 O\n0.750000 0.041816 0.854008 O\n0.250000 0.932527 0.408155 O\n0.750000 0.067473 0.591845 O\n0.250000 0.485516 0.181522 O\n0.750000 0.514484 0.818478 O\n0.750000 0.471489 0.310943 O\n0.250000 0.528511 0.689057 O\n0.750000 0.374467 0.098251 O\n0.250000 0.625533 0.901749 O\n0.750000 0.916366 0.429911 O\n0.250000 0.083634 0.570089 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Ca",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-Fe-H-O-Si",
"density": 3.3627289123001893,
"density_atomic": 0.09219765936000254,
"volume": 477.2355426963063,
"volume_molar": 6.5317718495276065,
"formula_full": "Ca4 Al4 Fe2 Si6 H2 O26",
"formula_reduced": "Ca2Al2FeSi3HO13",
"formula_anonymous": "ABC2D2E3F13",
"energy": -343.42953641,
"energy_per_atom": -7.80521673659091,
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"updated_at": "2021-11-28T01:37:16.783000Z",
"spacegroup": 11
},
{
"id": "mp-534982",
"created_at": "2022-09-04T14:46:02.019223Z",
"structure_string": "Al13 Si5 H14 Cl1 O34 F4\n1.0\n9.873647 0.000000 0.000000\n4.914669 8.584817 0.000000\n4.886615 2.796800 8.133117\nAl Si H Cl O F\n13 5 14 1 34 4\ndirect\n0.233475 0.601038 0.228235 Al\n0.593697 0.234783 0.236853 Al\n0.935436 0.245774 0.231187 Al\n0.227290 0.939743 0.233535 Al\n0.233668 0.228162 0.600187 Al\n0.939250 0.599862 0.213289 Al\n0.597007 0.939787 0.230187 Al\n0.232617 0.236344 0.936938 Al\n0.940417 0.215916 0.606662 Al\n0.233361 0.934961 0.595825 Al\n0.594145 0.231383 0.938296 Al\n0.234494 0.593233 0.934077 Al\n0.247033 0.252974 0.248275 Al\n0.886512 0.886580 0.342328 Si\n0.751038 0.745148 0.746812 Si\n0.343862 0.884193 0.885342 Si\n0.885798 0.339304 0.888141 Si\n0.884380 0.882205 0.882342 Si\n0.650703 0.355871 0.345070 H\n0.353597 0.650839 0.347859 H\n0.654108 0.650583 0.320081 H\n0.352051 0.346474 0.650923 H\n0.650884 0.326079 0.651361 H\n0.337262 0.646876 0.646835 H\n0.988881 0.486785 0.483935 H\n0.487968 0.063582 0.488318 H\n0.797277 0.529551 0.528313 H\n0.525752 0.811719 0.521124 H\n0.507470 0.065904 0.913133 H\n0.056767 0.466583 0.008237 H\n0.527457 0.521812 0.818900 H\n0.497183 0.496102 0.067890 H\n0.500717 0.499946 0.499413 Cl\n0.999632 0.726598 0.273941 O\n0.726202 0.998976 0.275241 O\n0.996915 0.999047 0.282968 O\n0.275170 0.996551 0.726986 O\n0.999143 0.271148 0.727597 O\n0.813560 0.808848 0.545857 O\n0.548194 0.812722 0.811502 O\n0.724391 0.275445 0.999137 O\n0.279203 0.724584 0.996302 O\n0.813703 0.543388 0.811768 O\n0.815912 0.813827 0.815065 O\n0.999644 0.271917 0.999393 O\n0.281771 0.995647 0.998531 O\n0.453711 0.455874 0.187880 O\n0.999079 0.992699 0.722806 O\n0.450085 0.184113 0.455509 O\n0.721320 0.275479 0.285291 O\n0.274946 0.721232 0.286052 O\n0.001396 0.730371 0.992328 O\n0.723719 0.995697 0.995702 O\n0.916081 0.450404 0.187205 O\n0.273033 0.285749 0.719797 O\n0.719267 0.719750 0.283219 O\n0.457299 0.904112 0.456317 O\n0.906715 0.466790 0.470023 O\n0.283413 0.717615 0.715976 O\n0.721388 0.283430 0.717498 O\n0.457531 0.182974 0.899950 O\n0.174346 0.450424 0.923787 O\n0.177149 0.167274 0.180058 O\n0.457400 0.455198 0.899737 O\n0.472865 0.172954 0.174533 O\n0.176209 0.476556 0.178805 O\n0.170378 0.175774 0.475154 O\n0.179417 0.453330 0.455428 F\n0.451838 0.901992 0.193099 F\n0.193712 0.906145 0.450362 F\n0.902706 0.195269 0.457297 F\n",
"nsites": 71,
"nelements": 6,
"elements": [
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"Si",
"H",
"Cl",
"O",
"F"
],
"chemical_system": "Al-Cl-F-H-O-Si",
"density": 2.7958426832866032,
"density_atomic": 0.10298943853653525,
"volume": 689.3910774628888,
"volume_molar": 5.847338179112084,
"formula_full": "Al13 Si5 H14 Cl1 O34 F4",
"formula_reduced": "Al13Si5H14Cl(O17F2)2",
"formula_anonymous": "AB4C5D13E14F34",
"energy": -497.09604773000007,
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"updated_at": "2021-11-28T01:37:20.489000Z",
"spacegroup": 1
},
{
"id": "mp-761146",
"created_at": "2022-09-04T14:46:02.347758Z",
"structure_string": "K2 Li4 Mn2 P2 C2 O14\n1.0\n-0.048080 -0.000059 5.556841\n-0.000039 6.867109 -0.000093\n-8.830876 0.000083 0.286216\nK Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.220968 0.465905 0.771943 K\n0.778950 0.965909 0.228005 K\n0.205514 0.919490 0.800280 Li\n0.658599 0.069923 0.852089 Li\n0.341284 0.569912 0.147887 Li\n0.794394 0.419490 0.199688 Li\n0.778122 0.770032 0.623269 Mn\n0.221809 0.269998 0.376708 Mn\n0.716408 0.279056 0.569887 P\n0.283516 0.779061 0.430087 P\n0.716221 0.729973 0.943608 C\n0.283721 0.229990 0.056366 C\n0.346244 0.137048 0.934101 O\n0.936574 0.786590 0.916596 O\n0.553275 0.778303 0.845678 O\n0.803665 0.095761 0.658242 O\n0.782146 0.460854 0.663394 O\n0.161514 0.784953 0.593105 O\n0.439642 0.266171 0.557075 O\n0.560282 0.766227 0.442906 O\n0.838410 0.284946 0.406870 O\n0.217741 0.960832 0.336560 O\n0.196298 0.595733 0.341757 O\n0.446679 0.278286 0.154301 O\n0.063387 0.286654 0.083381 O\n0.653662 0.637038 0.065877 O\n",
"nsites": 26,
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],
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"density": 2.591692591159071,
"density_atomic": 0.07717727798688372,
"volume": 336.8867194878096,
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"formula_full": "K2 Li4 Mn2 P2 C2 O14",
"formula_reduced": "KLi2MnPCO7",
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"energy": -188.34962185,
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"spacegroup": 4
},
{
"id": "mp-723020",
"created_at": "2022-09-04T14:40:07.297225Z",
"structure_string": "Al4 Si4 H10 C4 N2 O20\n1.0\n4.513466 2.609473 0.000000\n-4.513466 2.609473 0.000000\n0.000000 0.757099 21.544804\nAl Si H C N O\n4 4 10 4 2 20\ndirect\n0.940274 0.747286 0.658485 Al\n0.747286 0.940274 0.158485 Al\n0.613234 0.096569 0.657843 Al\n0.096569 0.613234 0.157843 Al\n0.271523 0.780952 0.531154 Si\n0.780952 0.271523 0.031154 Si\n0.930926 0.100670 0.530952 Si\n0.100670 0.930926 0.030952 Si\n0.281199 0.170618 0.730372 H\n0.170618 0.281199 0.230372 H\n0.010705 0.401500 0.736968 H\n0.401500 0.010705 0.236968 H\n0.575614 0.719918 0.742532 H\n0.719918 0.575614 0.242532 H\n0.067030 0.366158 0.897623 H\n0.366158 0.067030 0.397623 H\n0.616304 0.605156 0.929181 H\n0.605156 0.616304 0.429181 H\n0.256368 0.452274 0.863806 C\n0.452274 0.256368 0.363806 C\n0.658354 0.936779 0.869670 C\n0.936779 0.658354 0.369670 C\n0.543872 0.669229 0.890489 N\n0.669229 0.543872 0.390489 N\n0.243762 0.400065 0.809265 O\n0.400065 0.243762 0.309265 O\n0.080783 0.919567 0.499385 O\n0.919567 0.080783 0.999385 O\n0.138749 0.444331 0.506112 O\n0.444331 0.138749 0.006112 O\n0.606271 0.967420 0.498033 O\n0.967420 0.606271 0.998033 O\n0.278826 0.810735 0.605740 O\n0.810735 0.278826 0.105740 O\n0.895079 0.051226 0.605628 O\n0.051226 0.895079 0.105628 O\n0.683486 0.432669 0.608055 O\n0.432669 0.683486 0.108055 O\n0.271702 0.022724 0.702583 O\n0.022724 0.271702 0.202583 O\n0.881792 0.412413 0.706414 O\n0.412413 0.881792 0.206414 O\n0.659873 0.804013 0.701709 O\n0.804013 0.659873 0.201709 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Al-C-H-N-O-Si",
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"density_atomic": 0.0866996113036851,
"volume": 507.49939173175756,
"volume_molar": 6.945983574143238,
"formula_full": "Al4 Si4 H10 C4 N2 O20",
"formula_reduced": "Al2Si2H5C2NO10",
"formula_anonymous": "AB2C2D2E5F10",
"energy": -303.87998544,
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"spacegroup": 9
},
{
"id": "mp-1234648",
"created_at": "2022-09-04T14:40:07.381359Z",
"structure_string": "Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.000000 0.000000 6.016608\n7.721675 0.110216 0.000000\n0.119506 9.861272 0.000000\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.750000 0.302726 0.125311 Mg\n0.250000 0.599678 0.289704 Cd\n0.250000 0.048295 0.190728 Cd\n0.750000 0.393108 0.684444 Cd\n0.750000 0.880563 0.816302 Cd\n0.472453 0.500852 0.954961 Cu\n0.004961 0.007559 0.516658 Cu\n0.027547 0.500852 0.954961 Cu\n0.495039 0.007559 0.516658 Cu\n0.250000 0.626360 0.641501 As\n0.250000 0.110713 0.872579 As\n0.750000 0.392638 0.384764 As\n0.750000 0.853186 0.155247 As\n0.250000 0.741112 0.023296 H\n0.250000 0.244584 0.422791 H\n0.750000 0.245800 0.901218 H\n0.750000 0.764077 0.550233 H\n0.532734 0.378659 0.267734 O\n0.987216 0.831754 0.253611 O\n0.018276 0.594005 0.746738 O\n0.493022 0.118306 0.777996 O\n0.481724 0.594005 0.746738 O\n0.006978 0.118306 0.777996 O\n0.967266 0.378659 0.267734 O\n0.512784 0.831754 0.253611 O\n0.250000 0.488460 0.507481 O\n0.250000 0.931773 0.979561 O\n0.750000 0.566130 0.484690 O\n0.750000 0.061277 0.088458 O\n0.250000 0.839257 0.578205 O\n0.250000 0.272776 0.995707 O\n0.750000 0.211250 0.496890 O\n0.750000 0.720534 0.013083 O\n0.250000 0.616231 0.055459 O\n0.250000 0.117954 0.414109 O\n0.750000 0.369105 0.926930 O\n0.750000 0.882997 0.587341 O\n",
"nsites": 37,
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"elements": [
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"updated_at": "2021-11-28T01:34:58.889000Z",
"spacegroup": 14
},
{
"id": "mp-1228946",
"created_at": "2022-09-04T14:46:06.394223Z",
"structure_string": "Ba10 Mg1 Mn3 V8 Cl12 O28\n1.0\n5.829826 0.000000 0.000000\n0.000000 13.578230 0.000000\n0.000000 6.434346 14.715930\nBa Mg Mn V Cl O\n10 1 3 8 12 28\ndirect\n0.747624 0.264093 0.044320 Ba\n0.747624 0.735907 0.955680 Ba\n0.252367 0.736178 0.455700 Ba\n0.252367 0.263822 0.544300 Ba\n0.251463 0.271171 0.271960 Ba\n0.251463 0.728829 0.728040 Ba\n0.748533 0.729041 0.227798 Ba\n0.748533 0.270959 0.772202 Ba\n0.253971 0.000000 0.000000 Ba\n0.746026 0.000000 0.500000 Ba\n0.249986 0.500000 0.000000 Mg\n0.000047 0.999995 0.749992 Mn\n0.000047 0.000005 0.250008 Mn\n0.749585 0.500000 0.500000 Mn\n0.247980 0.549336 0.344052 V\n0.247980 0.450664 0.655948 V\n0.752167 0.450759 0.154983 V\n0.752167 0.549241 0.845017 V\n0.250699 0.705211 0.098460 V\n0.250699 0.294789 0.901540 V\n0.749310 0.293857 0.400756 V\n0.749310 0.706143 0.599244 V\n0.243394 0.148373 0.763326 Cl\n0.243394 0.851627 0.236674 Cl\n0.756561 0.851586 0.736680 Cl\n0.756561 0.148414 0.263320 Cl\n0.231590 0.998121 0.613565 Cl\n0.231590 0.001879 0.386435 Cl\n0.768395 0.001893 0.886445 Cl\n0.768395 0.998107 0.113555 Cl\n0.244366 0.854955 0.861754 Cl\n0.244366 0.145045 0.138246 Cl\n0.755643 0.145049 0.638271 Cl\n0.755643 0.854951 0.361729 Cl\n0.483641 0.790473 0.071956 O\n0.483641 0.209527 0.928044 O\n0.515737 0.209041 0.427986 O\n0.515737 0.790959 0.572014 O\n0.486277 0.586954 0.389810 O\n0.486277 0.413046 0.610190 O\n0.512338 0.414580 0.108804 O\n0.512338 0.585420 0.891196 O\n0.251790 0.624187 0.221414 O\n0.251790 0.375813 0.778586 O\n0.748267 0.376024 0.277916 O\n0.748267 0.623976 0.722084 O\n0.007272 0.585766 0.389046 O\n0.007272 0.414234 0.610954 O\n0.994269 0.415875 0.109394 O\n0.994269 0.584125 0.890606 O\n0.249871 0.415761 0.368498 O\n0.249871 0.584239 0.631502 O\n0.750131 0.583951 0.131657 O\n0.750131 0.416049 0.868343 O\n0.253260 0.630767 0.033978 O\n0.253260 0.369233 0.966022 O\n0.746633 0.367135 0.466191 O\n0.746633 0.632865 0.533809 O\n0.015662 0.788308 0.072583 O\n0.015662 0.211692 0.927417 O\n0.984925 0.211225 0.427364 O\n0.984925 0.788775 0.572636 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"Mn",
"V",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Mg-Mn-O-V",
"density": 4.053138799487548,
"density_atomic": 0.05322371961088237,
"volume": 1164.8941572156334,
"volume_molar": 11.314768685893734,
"formula_full": "Ba10 Mg1 Mn3 V8 Cl12 O28",
"formula_reduced": "Ba10MgMn3V8(Cl3O7)4",
"formula_anonymous": "AB3C8D10E12F28",
"energy": -452.03225242,
"energy_per_atom": -7.2908427809677425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.82425242,
"band_gap": 2.4433,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.9945489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.109000Z",
"spacegroup": 3
}
]
}