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{
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{
"id": "mp-705898",
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"structure_string": "Ca8 V4 Fe16 Bi4 O48\n1.0\n10.321064 0.011166 -3.632351\n-5.159349 8.952283 -3.656460\n0.010017 -0.012194 10.925532\nCa V Fe Bi O\n8 4 16 4 48\ndirect\n0.251277 0.875762 0.624770 Ca\n0.128477 0.374060 0.752400 Ca\n0.122895 0.247396 0.371751 Ca\n0.248209 0.372644 0.122550 Ca\n0.751791 0.627356 0.877450 Ca\n0.877105 0.752604 0.628249 Ca\n0.871523 0.625940 0.247600 Ca\n0.748723 0.124238 0.375230 Ca\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.119552 0.747807 0.872969 Fe\n0.121705 0.871951 0.249036 Fe\n0.250826 0.624994 0.376160 Fe\n0.371866 0.623043 0.748018 Fe\n0.251653 0.128615 0.874777 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.371441 0.249199 0.621553 Fe\n0.628559 0.750801 0.378447 Fe\n0.500000 0.500000 0.000000 Fe\n0.749174 0.375006 0.623840 Fe\n0.628134 0.376957 0.251982 Fe\n0.748347 0.871385 0.125223 Fe\n0.500000 0.000000 0.000000 Fe\n0.878295 0.128049 0.750964 Fe\n0.880448 0.252193 0.127031 Fe\n0.630874 0.881834 0.759393 Bi\n0.387165 0.752461 0.125065 Bi\n0.612835 0.247539 0.874935 Bi\n0.369126 0.118166 0.240607 Bi\n0.095083 0.984120 0.670879 O\n0.109430 0.593523 0.921383 O\n0.017790 0.330178 0.904551 O\n0.077073 0.689139 0.670898 O\n0.075890 0.885612 0.405054 O\n0.094134 0.610192 0.422176 O\n0.169993 0.480540 0.593660 O\n0.419541 0.821048 0.799557 O\n0.296114 0.323506 0.918656 O\n0.376431 0.582840 0.903592 O\n0.028089 0.205147 0.125015 O\n0.320796 0.920318 0.297852 O\n0.169781 0.189378 0.574002 O\n0.188423 0.576444 0.172644 O\n0.400293 0.820962 0.522378 O\n0.313698 0.485275 0.389284 O\n0.318633 0.905424 0.023720 O\n0.120599 0.022766 0.203196 O\n0.407199 0.084667 0.876829 O\n0.515332 0.609174 0.688466 O\n0.522252 0.401396 0.819177 O\n0.384890 0.310766 0.480457 O\n0.206582 0.120666 0.026566 O\n0.580507 0.900721 0.377431 O\n0.419493 0.099279 0.622569 O\n0.793418 0.879334 0.973434 O\n0.615110 0.689234 0.519543 O\n0.477748 0.598604 0.180823 O\n0.484667 0.390826 0.311534 O\n0.592801 0.915333 0.123171 O\n0.879401 0.977234 0.796804 O\n0.681367 0.094576 0.976280 O\n0.686302 0.514725 0.610716 O\n0.599707 0.179038 0.477622 O\n0.811577 0.423556 0.827356 O\n0.830219 0.810622 0.425998 O\n0.679204 0.079682 0.702148 O\n0.971911 0.794853 0.874985 O\n0.623569 0.417160 0.096408 O\n0.703886 0.676494 0.081344 O\n0.580459 0.178952 0.200443 O\n0.830007 0.519460 0.406340 O\n0.905866 0.389808 0.577824 O\n0.924110 0.114388 0.594946 O\n0.922927 0.310861 0.329102 O\n0.982210 0.669822 0.095449 O\n0.890570 0.406477 0.078617 O\n0.904917 0.015880 0.329121 O\n",
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"elements": [
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"O"
],
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"volume": 1009.7533453769732,
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"formula_full": "Ca8 V4 Fe16 Bi4 O48",
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"updated_at": "2021-11-28T01:35:16.779000Z",
"spacegroup": 2
},
{
"id": "mp-1217181",
"created_at": "2022-09-04T14:43:05.028588Z",
"structure_string": "Tl4 Mo8 P12 O52\n1.0\n19.389934 0.000000 0.000000\n0.000000 6.516457 0.000000\n0.000000 2.943666 9.524765\nTl Mo P O\n4 8 12 52\ndirect\n0.659216 0.458786 0.356123 Tl\n0.159216 0.041214 0.643877 Tl\n0.340784 0.541214 0.643877 Tl\n0.840784 0.958786 0.356123 Tl\n0.661319 0.113185 0.060513 Mo\n0.161319 0.386815 0.939487 Mo\n0.338681 0.886815 0.939487 Mo\n0.838681 0.613185 0.060513 Mo\n0.876457 0.312621 0.621231 Mo\n0.376457 0.187379 0.378769 Mo\n0.123543 0.687379 0.378769 Mo\n0.623543 0.812621 0.621231 Mo\n0.824811 0.154692 0.965989 P\n0.324811 0.345308 0.034011 P\n0.175189 0.845308 0.034011 P\n0.675189 0.654692 0.965989 P\n0.965802 0.490557 0.302887 P\n0.465802 0.009443 0.697113 P\n0.034198 0.509443 0.697113 P\n0.534198 0.990557 0.302887 P\n0.089649 0.233710 0.292207 P\n0.589649 0.266290 0.707793 P\n0.910351 0.766290 0.707793 P\n0.410351 0.733710 0.292207 P\n0.654733 0.427708 0.059018 O\n0.154733 0.072292 0.940982 O\n0.345267 0.572292 0.940982 O\n0.845267 0.927708 0.059018 O\n0.565727 0.072378 0.156255 O\n0.065727 0.427622 0.843745 O\n0.434273 0.927622 0.843745 O\n0.934273 0.572378 0.156255 O\n0.652565 0.805824 0.051861 O\n0.152565 0.694176 0.948139 O\n0.347435 0.194176 0.948139 O\n0.847435 0.305824 0.051861 O\n0.709163 0.043916 0.213380 O\n0.209163 0.456084 0.786620 O\n0.290837 0.956084 0.786620 O\n0.790837 0.543916 0.213380 O\n0.007923 0.273211 0.306537 O\n0.507923 0.226789 0.693463 O\n0.992077 0.726789 0.693463 O\n0.492077 0.773211 0.306537 O\n0.746935 0.171366 0.932649 O\n0.246935 0.328634 0.067351 O\n0.253065 0.828634 0.067351 O\n0.753065 0.671366 0.932649 O\n0.791775 0.313874 0.571402 O\n0.291775 0.186126 0.428598 O\n0.208225 0.686126 0.428598 O\n0.708225 0.813874 0.571402 O\n0.873065 0.630235 0.626964 O\n0.373065 0.869765 0.373036 O\n0.126935 0.369765 0.373036 O\n0.626935 0.130235 0.626964 O\n0.607536 0.213490 0.862084 O\n0.107536 0.286510 0.137916 O\n0.392464 0.786510 0.137916 O\n0.892464 0.713490 0.862084 O\n0.900542 0.003009 0.621889 O\n0.400542 0.496991 0.378111 O\n0.099458 0.996991 0.378111 O\n0.599458 0.503009 0.621889 O\n0.908377 0.418756 0.411812 O\n0.408377 0.081244 0.588188 O\n0.091623 0.581244 0.588188 O\n0.591623 0.918756 0.411812 O\n0.983847 0.351410 0.665008 O\n0.483847 0.148590 0.334992 O\n0.016153 0.648590 0.334992 O\n0.516153 0.851410 0.665008 O\n0.865957 0.209134 0.829011 O\n0.365957 0.290866 0.170989 O\n0.134043 0.790866 0.170989 O\n0.634043 0.709134 0.829011 O\n",
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"elements": [
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],
"chemical_system": "Mo-O-P-Tl",
"density": 3.8477768085321506,
"density_atomic": 0.06314972421915747,
"volume": 1203.4890245323381,
"volume_molar": 9.536289880064254,
"formula_full": "Tl4 Mo8 P12 O52",
"formula_reduced": "TlMo2P3O13",
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"energy": -597.5991151100001,
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"updated_at": "2021-11-28T01:35:55.446000Z",
"spacegroup": 14
},
{
"id": "mp-1006611",
"created_at": "2022-09-04T14:41:58.724602Z",
"structure_string": "Sb12 S9 N18 O36 F36\n1.0\n7.494460 0.000000 0.000000\n0.255158 17.792247 0.000000\n0.188072 8.834551 15.447443\nSb S N O F\n12 9 18 36 36\ndirect\n0.494807 0.024917 0.815856 Sb\n0.492602 0.158408 0.025906 Sb\n0.495136 0.815984 0.158658 Sb\n0.574552 0.599145 0.867513 Sb\n0.581967 0.526661 0.606378 Sb\n0.622659 0.874592 0.529194 Sb\n0.157038 0.148084 0.492754 Sb\n0.113822 0.366911 0.141452 Sb\n0.160282 0.486641 0.367510 Sb\n0.127254 0.663977 0.667668 Sb\n0.602229 0.333205 0.335071 Sb\n0.884677 0.998258 0.999518 Sb\n0.262441 0.157984 0.865444 S\n0.263616 0.978392 0.158104 S\n0.264317 0.865048 0.977924 S\n0.863376 0.494781 0.784498 S\n0.849921 0.723140 0.497588 S\n0.861811 0.788738 0.712873 S\n0.872261 0.303275 0.495765 S\n0.884380 0.204775 0.298851 S\n0.872183 0.490711 0.198405 S\n0.787838 0.273469 0.776539 N\n0.786917 0.949442 0.273378 N\n0.787731 0.776823 0.949087 N\n0.100756 0.447420 0.606658 N\n0.104674 0.943971 0.448438 N\n0.096547 0.606836 0.945867 N\n0.311249 0.399227 0.840231 N\n0.318944 0.761526 0.399157 N\n0.310627 0.838781 0.761487 N\n0.974595 0.071210 0.724861 N\n0.973801 0.204193 0.071994 N\n0.977394 0.723957 0.204303 N\n0.420985 0.301690 0.603015 N\n0.420287 0.095637 0.302991 N\n0.419736 0.601554 0.095968 N\n0.627769 0.063084 0.588120 N\n0.621088 0.349191 0.063514 N\n0.630633 0.587943 0.349396 N\n0.253872 0.232159 0.781119 O\n0.254305 0.986852 0.233706 O\n0.254635 0.781458 0.986340 O\n0.102692 0.133337 0.920330 O\n0.104780 0.949546 0.132850 O\n0.103084 0.920383 0.949306 O\n0.311565 0.072647 0.864143 O\n0.309506 0.065085 0.074149 O\n0.310930 0.862486 0.064734 O\n0.428358 0.169520 0.911436 O\n0.431976 0.921293 0.167759 O\n0.429498 0.911347 0.920497 O\n0.967495 0.579991 0.761779 O\n0.961199 0.663131 0.578602 O\n0.987168 0.765835 0.657925 O\n0.824951 0.496625 0.701391 O\n0.805803 0.803268 0.510118 O\n0.805402 0.710498 0.791376 O\n0.966135 0.419814 0.842852 O\n0.948140 0.754602 0.418569 O\n0.934454 0.856467 0.722769 O\n0.695480 0.504612 0.825239 O\n0.687592 0.674551 0.506202 O\n0.687769 0.821762 0.654331 O\n0.778875 0.297931 0.568719 O\n0.804771 0.142750 0.281484 O\n0.823594 0.564544 0.118422 O\n0.905356 0.215669 0.504321 O\n0.909516 0.291479 0.210284 O\n0.912154 0.503635 0.271309 O\n0.756851 0.357090 0.411118 O\n0.757648 0.231857 0.350663 O\n0.730534 0.419747 0.224854 O\n0.043606 0.351699 0.475010 O\n0.054620 0.180245 0.345626 O\n0.051373 0.447065 0.186619 O\n0.583863 0.134744 0.735486 F\n0.583229 0.128704 0.135937 F\n0.587276 0.735405 0.128276 F\n0.332140 0.011393 0.743806 F\n0.327708 0.243905 0.016204 F\n0.330695 0.744911 0.244440 F\n0.682227 0.964106 0.797589 F\n0.677865 0.236491 0.966343 F\n0.680902 0.796686 0.236983 F\n0.474395 0.680925 0.897717 F\n0.477538 0.416913 0.684866 F\n0.490393 0.878420 0.437659 F\n0.728499 0.548946 0.965192 F\n0.730457 0.482631 0.549743 F\n0.750980 0.978156 0.475890 F\n0.392022 0.513661 0.919681 F\n0.398861 0.570765 0.519775 F\n0.412492 0.897960 0.573030 F\n0.257210 0.155741 0.587288 F\n0.246173 0.266101 0.167521 F\n0.260610 0.580032 0.263383 F\n0.024095 0.045490 0.559432 F\n0.998522 0.400751 0.036881 F\n0.022475 0.559345 0.396409 F\n0.343843 0.084331 0.472218 F\n0.318551 0.435169 0.096778 F\n0.348610 0.468749 0.446557 F\n0.271758 0.666974 0.754187 F\n0.273336 0.573468 0.671033 F\n0.278456 0.746532 0.579838 F\n0.460805 0.255404 0.432225 F\n0.450557 0.313467 0.261701 F\n0.447435 0.426909 0.318045 F\n0.698161 0.032423 0.899937 F\n0.694006 0.064822 0.034646 F\n0.699155 0.898992 0.065424 F\n",
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],
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"formula_full": "Sb12 S9 N18 O36 F36",
"formula_reduced": "Sb4S3N6(OF)12",
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"energy": -577.70489752,
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},
{
"id": "mp-1042331",
"created_at": "2022-09-04T14:45:56.150422Z",
"structure_string": "Mn8 Si16 O48\n1.0\n5.071813 0.000000 0.000000\n0.000000 10.359534 0.000000\n0.000000 0.000000 19.294843\nMn Si O\n8 16 48\ndirect\n0.439193 0.549885 0.373648 Mn\n0.560807 0.450115 0.626352 Mn\n0.939193 0.450115 0.126352 Mn\n0.060807 0.549885 0.873648 Mn\n0.439193 0.049885 0.126352 Mn\n0.560807 0.950115 0.873648 Mn\n0.939193 0.950115 0.373648 Mn\n0.060807 0.049885 0.626352 Mn\n0.624915 0.164913 0.276292 Si\n0.775365 0.333283 0.974381 Si\n0.724635 0.333283 0.474381 Si\n0.875085 0.664913 0.723708 Si\n0.124915 0.835087 0.223708 Si\n0.375085 0.335087 0.776292 Si\n0.275365 0.166717 0.974381 Si\n0.775365 0.833283 0.525619 Si\n0.724635 0.833283 0.025619 Si\n0.875085 0.164913 0.776292 Si\n0.375085 0.835087 0.723708 Si\n0.624915 0.664913 0.223708 Si\n0.224635 0.666717 0.025619 Si\n0.124915 0.335087 0.276292 Si\n0.224635 0.166717 0.474381 Si\n0.275365 0.666717 0.525619 Si\n0.796075 0.036771 0.820501 O\n0.337576 0.540420 0.572323 O\n0.203925 0.963229 0.179499 O\n0.779573 0.862247 0.441890 O\n0.279573 0.637753 0.441890 O\n0.977008 0.714989 0.543736 O\n0.874783 0.132310 0.692655 O\n0.125217 0.367690 0.192655 O\n0.779573 0.362247 0.058110 O\n0.874783 0.632310 0.807345 O\n0.296075 0.963229 0.679499 O\n0.720427 0.862247 0.941890 O\n0.662424 0.459580 0.427677 O\n0.374783 0.367690 0.692655 O\n0.703925 0.536771 0.179499 O\n0.337576 0.040420 0.927677 O\n0.296075 0.463229 0.820501 O\n0.169830 0.217938 0.794354 O\n0.330170 0.217938 0.294354 O\n0.522992 0.214989 0.456264 O\n0.720427 0.362247 0.558110 O\n0.625217 0.132310 0.192655 O\n0.837576 0.959580 0.572323 O\n0.169830 0.717938 0.705646 O\n0.220427 0.637753 0.941890 O\n0.625217 0.632310 0.307345 O\n0.662424 0.959580 0.072323 O\n0.279573 0.137753 0.058110 O\n0.162424 0.040420 0.427677 O\n0.669830 0.282062 0.794354 O\n0.203925 0.463229 0.320501 O\n0.830170 0.282062 0.294354 O\n0.830170 0.782062 0.205646 O\n0.837576 0.459580 0.927677 O\n0.220427 0.137753 0.558110 O\n0.162424 0.540420 0.072323 O\n0.330170 0.717938 0.205646 O\n0.022992 0.285011 0.456264 O\n0.477008 0.285011 0.956264 O\n0.669830 0.782062 0.705646 O\n0.477008 0.785011 0.543736 O\n0.522992 0.714989 0.043736 O\n0.022992 0.785011 0.043736 O\n0.374783 0.867690 0.807345 O\n0.703925 0.036771 0.320501 O\n0.977008 0.214989 0.956264 O\n0.125217 0.867690 0.307345 O\n0.796075 0.536771 0.679499 O\n",
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"elements": [
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"formula_full": "Mn8 Si16 O48",
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"updated_at": "2021-11-28T01:37:09.900000Z",
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},
{
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{
"id": "mp-680486",
"created_at": "2022-09-04T14:40:07.807471Z",
"structure_string": "W24 C4 Cl64\n1.0\n10.101455 0.000000 0.000000\n0.000000 13.177037 0.000000\n0.000000 0.000000 17.158146\nW C Cl\n24 4 64\ndirect\n0.882137 0.150253 0.728065 W\n0.382137 0.650253 0.771935 W\n0.157260 0.349776 0.655010 W\n0.342740 0.150224 0.155010 W\n0.342740 0.349776 0.155010 W\n0.382137 0.849747 0.771935 W\n0.286486 0.750000 0.894914 W\n0.657260 0.650224 0.844990 W\n0.157260 0.150224 0.655010 W\n0.117863 0.849747 0.271935 W\n0.617863 0.150253 0.228065 W\n0.842740 0.849776 0.344990 W\n0.213514 0.750000 0.394914 W\n0.617863 0.349747 0.228065 W\n0.842740 0.650224 0.344990 W\n0.564473 0.750000 0.968940 W\n0.435527 0.250000 0.031060 W\n0.713514 0.250000 0.105086 W\n0.935527 0.750000 0.468940 W\n0.786486 0.250000 0.605086 W\n0.117863 0.650253 0.271935 W\n0.064473 0.250000 0.531060 W\n0.657260 0.849776 0.844990 W\n0.882137 0.349747 0.728065 W\n0.989458 0.250000 0.651507 C\n0.010542 0.750000 0.348493 C\n0.489458 0.750000 0.848493 C\n0.510542 0.250000 0.151507 C\n0.900212 0.864942 0.205750 Cl\n0.880041 0.130802 0.509178 Cl\n0.619959 0.369198 0.009178 Cl\n0.119959 0.869198 0.490822 Cl\n0.741726 0.626634 0.975197 Cl\n0.921155 0.750000 0.609178 Cl\n0.777457 0.250000 0.827559 Cl\n0.099788 0.364942 0.794250 Cl\n0.578845 0.750000 0.109178 Cl\n0.241726 0.126634 0.524803 Cl\n0.676063 0.001103 0.322410 Cl\n0.599788 0.864942 0.705750 Cl\n0.488076 0.515252 0.850466 Cl\n0.662881 0.375166 0.678612 Cl\n0.852246 0.750000 0.822632 Cl\n0.337119 0.875166 0.321388 Cl\n0.162881 0.875166 0.821388 Cl\n0.598861 0.250000 0.519560 Cl\n0.880041 0.369198 0.509178 Cl\n0.337119 0.624834 0.321388 Cl\n0.011924 0.984748 0.350466 Cl\n0.837119 0.124834 0.178612 Cl\n0.258274 0.373366 0.024803 Cl\n0.400212 0.135058 0.294250 Cl\n0.176063 0.998897 0.177590 Cl\n0.619959 0.130802 0.009178 Cl\n0.380041 0.869198 0.990822 Cl\n0.758274 0.873366 0.475197 Cl\n0.241726 0.373366 0.524803 Cl\n0.511924 0.484748 0.149534 Cl\n0.988076 0.484748 0.649534 Cl\n0.741726 0.873366 0.975197 Cl\n0.421155 0.250000 0.890822 Cl\n0.901139 0.250000 0.019560 Cl\n0.258274 0.126634 0.024803 Cl\n0.147754 0.250000 0.177368 Cl\n0.823937 0.001103 0.822410 Cl\n0.162881 0.624834 0.821388 Cl\n0.758274 0.626634 0.475197 Cl\n0.401139 0.750000 0.480440 Cl\n0.511924 0.015252 0.149534 Cl\n0.837119 0.375166 0.178612 Cl\n0.488076 0.984748 0.850466 Cl\n0.222543 0.750000 0.172441 Cl\n0.662881 0.124834 0.678612 Cl\n0.400212 0.364942 0.294250 Cl\n0.599788 0.635058 0.705750 Cl\n0.099788 0.135058 0.794250 Cl\n0.647754 0.750000 0.322632 Cl\n0.078845 0.250000 0.390822 Cl\n0.823937 0.498897 0.822410 Cl\n0.277457 0.750000 0.672441 Cl\n0.352246 0.250000 0.677368 Cl\n0.380041 0.630802 0.990822 Cl\n0.323937 0.998897 0.677590 Cl\n0.176063 0.501103 0.177590 Cl\n0.119959 0.630802 0.490822 Cl\n0.011924 0.515252 0.350466 Cl\n0.098861 0.750000 0.980440 Cl\n0.722543 0.250000 0.327559 Cl\n0.676063 0.498897 0.322410 Cl\n0.900212 0.635058 0.205750 Cl\n0.323937 0.501103 0.677590 Cl\n0.988076 0.015252 0.649534 Cl\n",
"nsites": 92,
"nelements": 3,
"elements": [
"W",
"C",
"Cl"
],
"chemical_system": "C-Cl-W",
"density": 4.892604836382163,
"density_atomic": 0.04028244005731218,
"volume": 2283.873565481789,
"volume_molar": 14.949791401493922,
"formula_full": "W24 C4 Cl64",
"formula_reduced": "W6CCl16",
"formula_anonymous": "AB6C16",
"energy": -575.88740511,
"energy_per_atom": -6.259645707717391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -536.59140511,
"band_gap": 0.4016000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003409,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.475000Z",
"spacegroup": 62
}
]
}