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{
"id": "mp-1196552",
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"structure_string": "H104 Os4 C24 S24 Br12 N48 O4\n1.0\n11.673583 0.000000 0.000000\n0.000000 20.740237 0.000000\n0.000000 0.000000 12.309209\nH Os C S Br N O\n104 4 24 24 12 48 4\ndirect\n0.719403 0.282343 0.799095 H\n0.780597 0.217657 0.799095 H\n0.280597 0.782343 0.700905 H\n0.219403 0.717657 0.700905 H\n0.280597 0.717657 0.200905 H\n0.219403 0.782343 0.200905 H\n0.719403 0.217657 0.299095 H\n0.780597 0.282343 0.299095 H\n0.454680 0.131758 0.386079 H\n0.045320 0.368242 0.386079 H\n0.545320 0.631758 0.113921 H\n0.954680 0.868242 0.113921 H\n0.545320 0.868242 0.613921 H\n0.954680 0.631758 0.613921 H\n0.454680 0.368242 0.886079 H\n0.045320 0.131758 0.886079 H\n0.456970 0.216079 0.398689 H\n0.043030 0.283921 0.398689 H\n0.543030 0.716079 0.101311 H\n0.956970 0.783921 0.101311 H\n0.543030 0.783921 0.601311 H\n0.956970 0.716079 0.601311 H\n0.456970 0.283921 0.898689 H\n0.043030 0.216079 0.898689 H\n0.646793 0.216408 0.624054 H\n0.853207 0.283592 0.624054 H\n0.353207 0.716408 0.875946 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H\n0.978469 0.424738 0.106698 H\n0.478469 0.575262 0.393302 H\n0.021531 0.924738 0.393302 H\n0.335116 0.905906 0.900059 H\n0.164884 0.594094 0.900059 H\n0.664884 0.405906 0.599941 H\n0.835116 0.094094 0.599941 H\n0.664884 0.094094 0.099941 H\n0.835116 0.405906 0.099941 H\n0.335116 0.594094 0.400059 H\n0.164884 0.905906 0.400059 H\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.558041 0.166746 0.506759 C\n0.941959 0.333254 0.506759 C\n0.441959 0.666746 0.993241 C\n0.058041 0.833254 0.993241 C\n0.441959 0.833254 0.493241 C\n0.058041 0.666746 0.493241 C\n0.558041 0.333254 0.006759 C\n0.941959 0.166746 0.006759 C\n0.713681 0.895514 0.399166 C\n0.786319 0.604486 0.399166 C\n0.286319 0.395514 0.100834 C\n0.213681 0.104486 0.100834 C\n0.286319 0.104486 0.600834 C\n0.213681 0.395514 0.600834 C\n0.713681 0.604486 0.899166 C\n0.786319 0.895514 0.899166 C\n0.390575 0.942637 0.751995 C\n0.109425 0.557363 0.751995 C\n0.609425 0.442637 0.748005 C\n0.890575 0.057363 0.748005 C\n0.609425 0.057363 0.248005 C\n0.890575 0.442637 0.248005 C\n0.390575 0.557363 0.251995 C\n0.109425 0.942637 0.251995 C\n0.603173 0.092761 0.557795 S\n0.896827 0.407239 0.557795 S\n0.396827 0.592761 0.942205 S\n0.103173 0.907239 0.942205 S\n0.396827 0.907239 0.442205 S\n0.103173 0.592761 0.442205 S\n0.603173 0.407239 0.057795 S\n0.896827 0.092761 0.057795 S\n0.686151 0.951499 0.501358 S\n0.813849 0.548501 0.501358 S\n0.313849 0.451499 0.998642 S\n0.186151 0.048501 0.998642 S\n0.313849 0.048501 0.498642 S\n0.186151 0.451499 0.498642 S\n0.686151 0.548501 0.001358 S\n0.813849 0.951499 0.001358 S\n0.512266 0.973993 0.692150 S\n0.987734 0.526007 0.692150 S\n0.487734 0.473993 0.807850 S\n0.012266 0.026007 0.807850 S\n0.487734 0.026007 0.307850 S\n0.012266 0.473993 0.307850 S\n0.512266 0.526007 0.192150 S\n0.987734 0.973993 0.192150 S\n0.250000 0.250000 0.297221 Br\n0.750000 0.750000 0.202779 Br\n0.750000 0.750000 0.702779 Br\n0.250000 0.250000 0.797221 Br\n0.547880 0.349599 0.408107 Br\n0.952120 0.150401 0.408107 Br\n0.452120 0.849599 0.091893 Br\n0.047880 0.650401 0.091893 Br\n0.452120 0.650401 0.591893 Br\n0.047880 0.849599 0.591893 Br\n0.547880 0.150401 0.908107 Br\n0.952120 0.349599 0.908107 Br\n0.487976 0.171976 0.422084 N\n0.012024 0.328024 0.422084 N\n0.512024 0.671976 0.077916 N\n0.987976 0.828024 0.077916 N\n0.512024 0.828024 0.577916 N\n0.987976 0.671976 0.577916 N\n0.487976 0.328024 0.922084 N\n0.012024 0.171976 0.922084 N\n0.598184 0.219549 0.555387 N\n0.901816 0.280451 0.555387 N\n0.401816 0.719549 0.944613 N\n0.098184 0.780451 0.944613 N\n0.401816 0.780451 0.444613 N\n0.098184 0.719549 0.444613 N\n0.598184 0.280451 0.055387 N\n0.901816 0.219549 0.055387 N\n0.806907 0.858431 0.411511 N\n0.693093 0.641569 0.411511 N\n0.193093 0.358431 0.088489 N\n0.306907 0.141569 0.088489 N\n0.193093 0.141569 0.588489 N\n0.306907 0.358431 0.588489 N\n0.806907 0.641569 0.911511 N\n0.693093 0.858431 0.911511 N\n0.649037 0.888107 0.311723 N\n0.850963 0.611893 0.311723 N\n0.350963 0.388107 0.188277 N\n0.149037 0.111893 0.188277 N\n0.350963 0.111893 0.688277 N\n0.149037 0.388107 0.688277 N\n0.649037 0.611893 0.811723 N\n0.850963 0.888107 0.811723 N\n0.289716 0.937266 0.702607 N\n0.210284 0.562734 0.702607 N\n0.710284 0.437266 0.797393 N\n0.789716 0.062734 0.797393 N\n0.710284 0.062734 0.297393 N\n0.789716 0.437266 0.297393 N\n0.289716 0.562734 0.202607 N\n0.210284 0.937266 0.202607 N\n0.401958 0.922038 0.854531 N\n0.098042 0.577962 0.854531 N\n0.598042 0.422038 0.645469 N\n0.901958 0.077962 0.645469 N\n0.598042 0.077962 0.145469 N\n0.901958 0.422038 0.145469 N\n0.401958 0.577962 0.354531 N\n0.098042 0.922038 0.354531 N\n0.750000 0.250000 0.749403 O\n0.250000 0.750000 0.750597 O\n0.250000 0.750000 0.250597 O\n0.750000 0.250000 0.249403 O\n",
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"elements": [
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],
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"density_atomic": 0.07382010265663559,
"volume": 2980.2180176218503,
"volume_molar": 8.15786018073043,
"formula_full": "H104 Os4 C24 S24 Br12 N48 O4",
"formula_reduced": "H26OsC6S6Br3N12O",
"formula_anonymous": "ABC3D6E6F12G26",
"energy": -1238.18550673,
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"updated_at": "2021-11-28T01:37:18.238000Z",
"spacegroup": 56
},
{
"id": "mp-720928",
"created_at": "2022-09-04T14:45:17.111070Z",
"structure_string": "Re4 H48 C8 S8 N16 Cl20 O12\n1.0\n7.176715 0.000000 0.000000\n0.000000 13.819335 0.000000\n0.000000 3.403850 16.262850\nRe H C S N Cl O\n4 48 8 8 16 20 12\ndirect\n0.756611 0.802713 0.979730 Re\n0.256611 0.197287 0.520270 Re\n0.243389 0.197287 0.020270 Re\n0.743389 0.802713 0.479730 Re\n0.209581 0.916519 0.820458 H\n0.709581 0.083481 0.679542 H\n0.790419 0.083481 0.179542 H\n0.290419 0.916519 0.320458 H\n0.318935 0.799577 0.830266 H\n0.818935 0.200423 0.669734 H\n0.681065 0.200423 0.169734 H\n0.181065 0.799577 0.330266 H\n0.091991 0.994353 0.689332 H\n0.591991 0.005647 0.810668 H\n0.908009 0.005647 0.310668 H\n0.408009 0.994353 0.189332 H\n0.077568 0.925933 0.611698 H\n0.577568 0.074067 0.888302 H\n0.922432 0.074067 0.388302 H\n0.422432 0.925933 0.111698 H\n0.097711 0.460236 0.902291 H\n0.597711 0.539764 0.597709 H\n0.902289 0.539764 0.097709 H\n0.402289 0.460236 0.402291 H\n0.336259 0.488985 0.885711 H\n0.836259 0.511015 0.614289 H\n0.663741 0.511015 0.114289 H\n0.163741 0.488985 0.385711 H\n0.874811 0.567731 0.815881 H\n0.374811 0.432269 0.684119 H\n0.125189 0.432269 0.184119 H\n0.625189 0.567731 0.315881 H\n0.965175 0.661610 0.736675 H\n0.465175 0.338390 0.763325 H\n0.034825 0.338390 0.263325 H\n0.534825 0.661610 0.236675 H\n0.605450 0.624171 0.935953 H\n0.105450 0.375829 0.564047 H\n0.394550 0.375829 0.064047 H\n0.894550 0.624171 0.435953 H\n0.485639 0.634215 0.013261 H\n0.985639 0.365785 0.486739 H\n0.514361 0.365785 0.986739 H\n0.014361 0.634215 0.513261 H\n0.659689 0.915259 0.651380 H\n0.159689 0.084741 0.848620 H\n0.340311 0.084741 0.348620 H\n0.840311 0.915259 0.151380 H\n0.540961 0.000608 0.601519 H\n0.040961 0.999392 0.898481 H\n0.459039 0.999392 0.398481 H\n0.959039 0.000608 0.101519 H\n0.198687 0.854371 0.719476 C\n0.698687 0.145629 0.780524 C\n0.801313 0.145629 0.280524 C\n0.301313 0.854371 0.219476 C\n0.158517 0.580049 0.810084 C\n0.658517 0.419951 0.689916 C\n0.841483 0.419951 0.189916 C\n0.341483 0.580049 0.310084 C\n0.248075 0.752370 0.672124 S\n0.748075 0.247630 0.827876 S\n0.751925 0.247630 0.327876 S\n0.251925 0.752370 0.172124 S\n0.358506 0.648479 0.764794 S\n0.858506 0.351521 0.735206 S\n0.641494 0.351521 0.235206 S\n0.141494 0.648479 0.264794 S\n0.245405 0.855978 0.795533 N\n0.745405 0.144022 0.704467 N\n0.754595 0.144022 0.204467 N\n0.254595 0.855978 0.295533 N\n0.112635 0.929110 0.670871 N\n0.612635 0.070890 0.829129 N\n0.887365 0.070890 0.329129 N\n0.387365 0.929110 0.170871 N\n0.198774 0.504710 0.870502 N\n0.698774 0.495290 0.629498 N\n0.801226 0.495290 0.129498 N\n0.301226 0.504710 0.370502 N\n0.987998 0.604577 0.785368 N\n0.487998 0.395423 0.714632 N\n0.012002 0.395423 0.214632 N\n0.512002 0.604577 0.285368 N\n0.738972 0.749311 0.125095 Cl\n0.238972 0.250689 0.374905 Cl\n0.261028 0.250689 0.874905 Cl\n0.761028 0.749311 0.625095 Cl\n0.733876 0.817188 0.835549 Cl\n0.233876 0.182812 0.664451 Cl\n0.266124 0.182812 0.164451 Cl\n0.766124 0.817188 0.335549 Cl\n0.456070 0.875822 0.982135 Cl\n0.956070 0.124178 0.517865 Cl\n0.543930 0.124178 0.017865 Cl\n0.043930 0.875822 0.482135 Cl\n0.994785 0.685185 0.981847 Cl\n0.494785 0.314815 0.518153 Cl\n0.005215 0.314815 0.018153 Cl\n0.505215 0.685185 0.481847 Cl\n0.648225 0.486738 0.893735 Cl\n0.148225 0.513262 0.606265 Cl\n0.351775 0.513262 0.106265 Cl\n0.851775 0.486738 0.393735 Cl\n0.887182 0.905471 0.978552 O\n0.387182 0.094529 0.521448 O\n0.112818 0.094529 0.021448 O\n0.612818 0.905471 0.478552 O\n0.562481 0.673023 0.968433 O\n0.062481 0.326977 0.531567 O\n0.437519 0.326977 0.031567 O\n0.937519 0.673023 0.468433 O\n0.602030 0.978621 0.654617 O\n0.102030 0.021379 0.845383 O\n0.397970 0.021379 0.345383 O\n0.897970 0.978621 0.154617 O\n",
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"chemical_system": "C-Cl-H-N-O-Re-S",
"density": 2.3380397800077506,
"density_atomic": 0.07191980282616338,
"volume": 1612.9076477084125,
"volume_molar": 8.37341110981082,
"formula_full": "Re4 H48 C8 S8 N16 Cl20 O12",
"formula_reduced": "ReH12C2S2N4Cl5O3",
"formula_anonymous": "AB2C2D3E4F5G12",
"energy": -644.2700287,
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"updated_at": "2021-11-28T01:36:56.584000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:43:45.342487Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n4.920411 0.000000 0.000000\n0.000000 10.132170 0.000000\n0.000000 2.313224 12.466353\nLi Be H C N O F\n4 4 32 4 4 4 16\ndirect\n0.315140 0.853098 0.495860 Li\n0.684860 0.146902 0.504140 Li\n0.815140 0.646902 0.504140 Li\n0.184860 0.353098 0.495860 Li\n0.192631 0.126919 0.368138 Be\n0.692631 0.373081 0.631862 Be\n0.807369 0.873081 0.631862 Be\n0.307369 0.626919 0.368138 Be\n0.756246 0.923820 0.099875 H\n0.935590 0.051767 0.151585 H\n0.243754 0.076180 0.900125 H\n0.385252 0.168334 0.717386 H\n0.572264 0.043761 0.159713 H\n0.956016 0.838841 0.276211 H\n0.778260 0.954703 0.328838 H\n0.900241 0.249485 0.986338 H\n0.427736 0.956239 0.840287 H\n0.885252 0.331666 0.282614 H\n0.456016 0.661159 0.723789 H\n0.278260 0.545297 0.671162 H\n0.736659 0.257578 0.876766 H\n0.256246 0.576180 0.900125 H\n0.543984 0.338841 0.276211 H\n0.564410 0.551767 0.151585 H\n0.263341 0.742422 0.123234 H\n0.927736 0.543761 0.159713 H\n0.114748 0.668334 0.717386 H\n0.599759 0.749485 0.986338 H\n0.743754 0.423820 0.099875 H\n0.435590 0.448233 0.848415 H\n0.236659 0.242422 0.123234 H\n0.043984 0.161159 0.723789 H\n0.221740 0.045297 0.671162 H\n0.721740 0.454703 0.328838 H\n0.064410 0.948233 0.848415 H\n0.400241 0.250515 0.013662 H\n0.763341 0.757578 0.876766 H\n0.099759 0.750515 0.013662 H\n0.614748 0.831666 0.282614 H\n0.072264 0.456239 0.840287 H\n0.759324 0.984961 0.162619 C\n0.240676 0.015039 0.837381 C\n0.740676 0.484961 0.162619 C\n0.259324 0.515039 0.837381 C\n0.721265 0.396156 0.269766 N\n0.278735 0.603844 0.730234 N\n0.778735 0.896156 0.269766 N\n0.221265 0.103844 0.730234 N\n0.714730 0.250222 0.954827 O\n0.285270 0.749778 0.045173 O\n0.785270 0.750222 0.954827 O\n0.214730 0.249778 0.045173 O\n0.693822 0.015482 0.629547 F\n0.743351 0.769974 0.737871 F\n0.256649 0.230026 0.262129 F\n0.683211 0.813002 0.535337 F\n0.756649 0.269974 0.737871 F\n0.624506 0.617941 0.381682 F\n0.183211 0.686998 0.464663 F\n0.875494 0.117941 0.381682 F\n0.306178 0.984518 0.370453 F\n0.375494 0.382059 0.618318 F\n0.124506 0.882059 0.618318 F\n0.243351 0.730026 0.262129 F\n0.316789 0.186998 0.464663 F\n0.806178 0.515482 0.629547 F\n0.816789 0.313002 0.535337 F\n0.193822 0.484518 0.370453 F\n",
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{
"id": "mp-1200090",
"created_at": "2022-09-04T14:47:09.783436Z",
"structure_string": "Na7 Ti1 Nb2 Si4 P2 O29 F1\n1.0\n5.545385 0.000000 0.000000\n-0.056632 7.279744 0.000000\n-1.416760 -0.558855 14.645856\nNa Ti Nb Si P O F\n7 1 2 4 2 29 1\ndirect\n0.376161 0.124274 0.442074 Na\n0.873629 0.385262 0.441591 Na\n0.381946 0.652364 0.439905 Na\n0.169122 0.871033 0.196807 Na\n0.690750 0.379938 0.078038 Na\n0.576496 0.887531 0.675337 Na\n0.042123 0.864913 0.837454 Na\n0.901433 0.886847 0.432327 Ti\n0.178000 0.375662 0.229249 Nb\n0.569763 0.395139 0.652409 Nb\n0.691495 0.663415 0.246994 Si\n0.677547 0.088795 0.253726 Si\n0.066643 0.683837 0.626276 Si\n0.058009 0.106113 0.633992 Si\n0.566417 0.624530 0.877285 P\n0.184465 0.149958 0.003081 P\n0.926388 0.575439 0.201633 O\n0.671254 0.875614 0.208575 O\n0.714074 0.675132 0.357872 O\n0.414057 0.171851 0.217211 O\n0.032566 0.092074 0.522889 O\n0.711878 0.086567 0.364416 O\n0.312287 0.208342 0.674316 O\n0.200246 0.393732 0.351038 O\n0.075382 0.895041 0.675547 O\n0.895097 0.197415 0.210570 O\n0.033211 0.690754 0.515769 O\n0.442287 0.555979 0.203407 O\n0.110318 0.966728 0.044338 O\n0.133454 0.886902 0.362595 O\n0.819850 0.193785 0.676811 O\n0.546793 0.378454 0.530241 O\n0.122651 0.318500 0.063783 O\n0.328312 0.597634 0.661485 O\n0.466146 0.149405 0.997873 O\n0.051781 0.154351 0.904055 O\n0.698840 0.609436 0.975843 O\n0.624484 0.447773 0.818537 O\n0.840082 0.582394 0.666742 O\n0.636999 0.796023 0.829858 O\n0.284658 0.628196 0.885559 O\n0.117088 0.618711 0.011319 O\n0.051562 0.383982 0.814589 O\n0.633212 0.155776 0.869673 O\n0.710546 0.897125 0.043506 O\n0.596697 0.887373 0.517102 F\n",
"nsites": 46,
"nelements": 7,
"elements": [
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"Ti",
"Nb",
"Si",
"P",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-P-Si-Ti",
"density": 2.95428355281523,
"density_atomic": 0.07780280619271074,
"volume": 591.2383145417921,
"volume_molar": 7.74026163668658,
"formula_full": "Na7 Ti1 Nb2 Si4 P2 O29 F1",
"formula_reduced": "Na7TiNb2Si4P2O29F",
"formula_anonymous": "ABC2D2E4F7G29",
"energy": -322.53057162,
"energy_per_atom": -7.011534165652174,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.14557162,
"band_gap": 0.2798,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0022939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.712000Z",
"spacegroup": 1
},
{
"id": "mp-706528",
"created_at": "2022-09-04T14:40:42.746893Z",
"structure_string": "Cu2 H18 C2 S2 N8 Cl6 O2\n1.0\n7.505723 0.000000 0.000000\n-0.335624 8.934771 0.000000\n-1.412620 -3.734213 8.803597\nCu H C S N Cl O\n2 18 2 2 8 6 2\ndirect\n0.775371 0.908183 0.885401 Cu\n0.224629 0.091817 0.114599 Cu\n0.750717 0.362816 0.966205 H\n0.249283 0.637184 0.033795 H\n0.717547 0.529920 0.679704 H\n0.282453 0.470080 0.320296 H\n0.938969 0.493495 0.728718 H\n0.061031 0.506505 0.271282 H\n0.799309 0.495087 0.366678 H\n0.200691 0.504913 0.633322 H\n0.434251 0.917799 0.253092 H\n0.565749 0.082201 0.746908 H\n0.857086 0.092948 0.383948 H\n0.142914 0.907052 0.616052 H\n0.626047 0.754786 0.468540 H\n0.373953 0.245214 0.531460 H\n0.773367 0.405077 0.335391 H\n0.226633 0.594923 0.664609 H\n0.699310 0.402804 0.121060 H\n0.300690 0.597196 0.878940 H\n0.742152 0.794355 0.154653 C\n0.257848 0.205645 0.845347 C\n0.652989 0.039136 0.087920 S\n0.347011 0.960864 0.912080 S\n0.893538 0.726083 0.815686 N\n0.106462 0.273917 0.184314 N\n0.846402 0.579745 0.738957 N\n0.153598 0.420255 0.261043 N\n0.665669 0.931588 0.199269 N\n0.334331 0.068412 0.800731 N\n0.817009 0.675140 0.129605 N\n0.182991 0.324860 0.870395 N\n0.024853 0.800232 0.504947 Cl\n0.975147 0.199768 0.495053 Cl\n0.738810 0.068504 0.728929 Cl\n0.261190 0.931496 0.271071 Cl\n0.486522 0.708699 0.511544 Cl\n0.513478 0.291301 0.488456 Cl\n0.671589 0.320805 0.017990 O\n0.328411 0.679195 0.982010 O\n",
"nsites": 40,
"nelements": 7,
"elements": [
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"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O-S",
"density": 1.6598939493388,
"density_atomic": 0.06775227443344208,
"volume": 590.3860842235617,
"volume_molar": 8.88847025484876,
"formula_full": "Cu2 H18 C2 S2 N8 Cl6 O2",
"formula_reduced": "CuH9CSN4Cl3O",
"formula_anonymous": "ABCDE3F4G9",
"energy": -194.91918835,
"energy_per_atom": -4.87297970875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.97318835,
"band_gap": 1.4119,
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"is_magnetic": false,
"total_magnetization": 1.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.152000Z",
"spacegroup": 2
}
]
}