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{
"id": "mp-1216399",
"created_at": "2022-09-04T14:43:15.454350Z",
"structure_string": "Zn8 Ga4 P12 H32 N8 O48\n1.0\n11.756576 0.000000 0.000000\n-3.902939 11.127698 0.000000\n-3.954191 -5.542653 9.653445\nZn Ga P H N O\n8 4 12 32 8 48\ndirect\n0.230044 0.202351 0.270821 Zn\n0.029972 0.568724 0.300115 Zn\n0.045446 0.972038 0.772180 Zn\n0.464639 0.766920 0.539092 Zn\n0.699470 0.272806 0.729244 Zn\n0.074503 0.298677 0.525110 Zn\n0.427431 0.960616 0.229325 Zn\n0.773586 0.727131 0.202948 Zn\n0.460528 0.227387 0.929024 Ga\n0.266710 0.545863 0.967719 Ga\n0.722439 0.922221 0.957435 Ga\n0.800294 0.534614 0.577579 Ga\n0.305510 0.074746 0.034108 P\n0.228027 0.460848 0.424202 P\n0.764551 0.458988 0.038926 P\n0.199495 0.241071 0.779497 P\n0.269622 0.696257 0.228565 P\n0.739740 0.778308 0.703791 P\n0.962986 0.425057 0.722055 P\n0.958079 0.037410 0.262725 P\n0.572473 0.032818 0.801742 P\n0.541674 0.271548 0.466858 P\n0.536645 0.796914 0.074405 P\n0.920331 0.725030 0.462413 P\n0.267825 0.058676 0.598533 H\n0.205306 0.039440 0.437558 H\n0.165590 0.897766 0.458542 H\n0.229825 0.831941 0.790051 H\n0.288518 0.729968 0.829817 H\n0.331692 0.790846 0.730962 H\n0.540089 0.439259 0.707007 H\n0.396387 0.458017 0.664521 H\n0.557584 0.599071 0.767696 H\n0.958841 0.669466 0.901315 H\n0.101590 0.768060 0.061569 H\n0.938922 0.708180 0.041688 H\n0.331759 0.998782 0.497634 H\n0.165534 0.664931 0.663637 H\n0.499230 0.499268 0.832585 H\n0.000616 0.834472 0.001553 H\n0.857930 0.999024 0.499284 H\n0.641222 0.142992 0.144572 H\n0.496021 0.498580 0.357110 H\n0.999438 0.358804 0.002603 H\n0.731212 0.932935 0.533679 H\n0.798237 0.100595 0.566301 H\n0.697212 0.965994 0.398823 H\n0.769023 0.303521 0.201802 H\n0.704470 0.270372 0.304176 H\n0.804691 0.202046 0.269062 H\n0.602171 0.567420 0.300255 H\n0.466588 0.400146 0.198369 H\n0.432978 0.533787 0.230734 H\n0.901230 0.198688 0.968910 H\n0.035921 0.232768 0.935954 H\n0.068491 0.300000 0.104734 H\n0.244191 0.998708 0.498032 N\n0.251594 0.752435 0.751696 N\n0.498057 0.498665 0.744955 N\n0.999866 0.746982 0.001786 N\n0.770577 0.999770 0.499633 N\n0.730250 0.229857 0.230068 N\n0.499755 0.500261 0.271647 N\n0.001386 0.272035 0.002562 N\n0.603091 0.396154 0.985952 O\n0.210449 0.090970 0.092859 O\n0.123341 0.513292 0.421509 O\n0.895391 0.882558 0.802397 O\n0.293589 0.400392 0.887252 O\n0.382507 0.791194 0.382086 O\n0.591497 0.094014 0.709740 O\n0.014532 0.417554 0.618554 O\n0.893224 0.985580 0.101913 O\n0.909059 0.617842 0.516307 O\n0.501484 0.118004 0.408773 O\n0.593767 0.698689 0.080249 O\n0.519501 0.099233 0.895134 O\n0.428902 0.302551 0.399913 O\n0.125131 0.599600 0.196822 O\n0.971925 0.871082 0.575047 O\n0.080878 0.489557 0.873563 O\n0.375947 0.572349 0.474993 O\n0.796913 0.396750 0.925968 O\n0.112148 0.206310 0.631810 O\n0.589540 0.883295 0.009236 O\n0.707898 0.627740 0.618151 O\n0.403955 0.027501 0.098389 O\n0.895800 0.924016 0.294778 O\n0.305955 0.187040 0.775560 O\n0.114983 0.084119 0.318634 O\n0.028488 0.733969 0.413395 O\n0.213379 0.969599 0.875324 O\n0.374330 0.700747 0.965819 O\n0.465764 0.875824 0.709382 O\n0.592906 0.335767 0.625095 O\n0.243338 0.406680 0.530112 O\n0.674083 0.767158 0.800250 O\n0.909020 0.533232 0.733602 O\n0.257993 0.790201 0.163154 O\n0.821701 0.615301 0.085378 O\n0.403318 0.222674 0.056823 O\n0.171951 0.341573 0.275724 O\n0.829747 0.433701 0.159891 O\n0.107695 0.171016 0.830857 O\n0.319338 0.598711 0.151954 O\n0.666498 0.821338 0.604512 O\n0.848004 0.282868 0.680585 O\n0.933005 0.158154 0.329466 O\n0.716271 0.055431 0.905808 O\n0.668935 0.349382 0.447775 O\n0.563674 0.896770 0.216242 O\n0.773140 0.669647 0.341972 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Zn",
"Ga",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-N-O-P-Zn",
"density": 2.742973057489359,
"density_atomic": 0.08868486511378458,
"volume": 1262.8986902816123,
"volume_molar": 6.790494355799566,
"formula_full": "Zn8 Ga4 P12 H32 N8 O48",
"formula_reduced": "Zn2GaP3H8(NO6)2",
"formula_anonymous": "AB2C2D3E8F12",
"energy": -705.01784031,
"energy_per_atom": -6.294802145625,
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"energy_uncorrected": -669.15384031,
"band_gap": 3.995400000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.950000Z",
"spacegroup": 1
},
{
"id": "mp-556077",
"created_at": "2022-09-04T14:46:28.747860Z",
"structure_string": "Zn1 Cr6 Si2 Pb10 O32 F2\n1.0\n9.653606 0.000000 0.000000\n3.564051 9.464893 0.000000\n3.076230 3.300856 9.092305\nZn Cr Si Pb O F\n1 6 2 10 32 2\ndirect\n0.500000 0.000000 0.500000 Zn\n0.034480 0.643401 0.282533 Cr\n0.965520 0.356599 0.717467 Cr\n0.740950 0.845632 0.980423 Cr\n0.259050 0.154368 0.019577 Cr\n0.769897 0.162312 0.511513 Cr\n0.230103 0.837688 0.488487 Cr\n0.475494 0.338162 0.209322 Si\n0.524506 0.661838 0.790678 Si\n0.371193 0.739708 0.148952 Pb\n0.628807 0.260292 0.851048 Pb\n0.347560 0.341422 0.567883 Pb\n0.652440 0.658578 0.432117 Pb\n0.177590 0.969030 0.790028 Pb\n0.822410 0.030970 0.209972 Pb\n0.146434 0.251855 0.327193 Pb\n0.853566 0.748145 0.672807 Pb\n0.765108 0.470004 0.080315 Pb\n0.234892 0.529996 0.919685 Pb\n0.977827 0.514843 0.263501 O\n0.022173 0.485157 0.736499 O\n0.184127 0.561071 0.362955 O\n0.815873 0.438929 0.637045 O\n0.112185 0.263652 0.617158 O\n0.887815 0.736348 0.382842 O\n0.083212 0.766196 0.120412 O\n0.916788 0.233804 0.879588 O\n0.649816 0.728590 0.130102 O\n0.350184 0.271410 0.869898 O\n0.633608 0.942394 0.857696 O\n0.366392 0.057606 0.142304 O\n0.785172 0.967808 0.021964 O\n0.214828 0.032192 0.978036 O\n0.894677 0.734875 0.908622 O\n0.105323 0.265125 0.091378 O\n0.892567 0.084512 0.620304 O\n0.107433 0.915488 0.379696 O\n0.850536 0.256751 0.345251 O\n0.149464 0.743249 0.654749 O\n0.717654 0.026462 0.493144 O\n0.282346 0.973538 0.506856 O\n0.619176 0.279497 0.581062 O\n0.380824 0.720503 0.418938 O\n0.512604 0.488379 0.205445 O\n0.487396 0.511621 0.794555 O\n0.430236 0.229620 0.382617 O\n0.569764 0.770380 0.617383 O\n0.366341 0.742111 0.883368 O\n0.633659 0.257889 0.116632 O\n0.326247 0.384125 0.137894 O\n0.673753 0.615875 0.862106 O\n0.390939 0.069294 0.678480 F\n0.609061 0.930706 0.321520 F\n",
"nsites": 53,
"nelements": 6,
"elements": [
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"Cr",
"Si",
"Pb",
"O",
"F"
],
"chemical_system": "Cr-F-O-Pb-Si-Zn",
"density": 6.1074085605172455,
"density_atomic": 0.06379646217655342,
"volume": 830.7670706461,
"volume_molar": 9.439615543780526,
"formula_full": "Zn1 Cr6 Si2 Pb10 O32 F2",
"formula_reduced": "ZnCr6Si2Pb10(O16F)2",
"formula_anonymous": "AB2C2D6E10F32",
"energy": -371.7397228,
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"updated_at": "2021-11-28T01:37:37.439000Z",
"spacegroup": 2
},
{
"id": "mp-1216219",
"created_at": "2022-09-04T14:41:31.329110Z",
"structure_string": "Zn3 Cr1 H80 S8 N8 O56\n1.0\n9.612933 0.000000 0.000000\n-4.659365 11.822484 0.000000\n-2.445614 -5.907944 12.514727\nZn Cr H S N O\n3 1 80 8 8 56\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Cr\n0.517698 0.186436 0.078614 H\n0.017761 0.686483 0.078623 H\n0.560836 0.392111 0.578517 H\n0.060979 0.892154 0.578592 H\n0.982239 0.313517 0.921377 H\n0.482302 0.813564 0.921386 H\n0.939021 0.107846 0.421408 H\n0.439164 0.607889 0.421483 H\n0.702717 0.273212 0.169513 H\n0.202912 0.773187 0.169430 H\n0.466563 0.396359 0.669547 H\n0.966580 0.896314 0.669557 H\n0.797088 0.226813 0.830570 H\n0.297283 0.726788 0.830487 H\n0.033420 0.103686 0.330443 H\n0.533437 0.603641 0.330453 H\n0.676939 0.408651 0.410390 H\n0.182016 0.909006 0.412036 H\n0.730002 0.503052 0.912030 H\n0.230034 0.003072 0.912030 H\n0.817984 0.090994 0.587964 H\n0.323061 0.591349 0.589610 H\n0.769966 0.996928 0.087970 H\n0.269998 0.496948 0.087970 H\n0.757516 0.521135 0.378551 H\n0.263257 0.021201 0.380399 H\n0.617195 0.359191 0.880413 H\n0.117229 0.859247 0.880421 H\n0.736743 0.978799 0.619601 H\n0.242484 0.478865 0.621449 H\n0.882771 0.140753 0.119579 H\n0.382805 0.640809 0.119587 H\n0.576454 0.146915 0.178100 H\n0.076474 0.646891 0.178082 H\n0.601497 0.531293 0.678127 H\n0.101577 0.031264 0.678143 H\n0.923526 0.353109 0.821918 H\n0.423546 0.853085 0.821900 H\n0.898423 0.968736 0.321857 H\n0.398503 0.468707 0.321873 H\n0.911066 0.312470 0.559399 H\n0.411824 0.813231 0.559155 H\n0.647664 0.745925 0.059037 H\n0.147698 0.245895 0.059041 H\n0.588176 0.186769 0.440845 H\n0.088934 0.687530 0.440601 H\n0.852302 0.754105 0.940959 H\n0.352336 0.254075 0.940963 H\n0.614555 0.847646 0.401525 H\n0.115535 0.345913 0.400073 H\n0.287009 0.553934 0.901581 H\n0.786930 0.053887 0.901581 H\n0.884465 0.654087 0.599927 H\n0.385445 0.152354 0.598475 H\n0.213070 0.946113 0.098419 H\n0.712991 0.446066 0.098419 H\n0.544594 0.274495 0.207627 H\n0.044037 0.774182 0.207358 H\n0.663009 0.433168 0.707306 H\n0.163077 0.933133 0.707284 H\n0.955963 0.225818 0.792642 H\n0.455406 0.725505 0.792373 H\n0.836923 0.066867 0.292716 H\n0.336991 0.566832 0.292694 H\n0.479478 0.838198 0.311462 H\n0.979656 0.336297 0.309828 H\n0.332180 0.473400 0.811454 H\n0.832082 0.973232 0.811453 H\n0.020344 0.663703 0.690172 H\n0.520522 0.161802 0.688538 H\n0.167918 0.026768 0.188547 H\n0.667820 0.526600 0.188546 H\n0.899357 0.422655 0.645859 H\n0.399875 0.923080 0.645262 H\n0.245328 0.222159 0.145222 H\n0.745284 0.722165 0.145195 H\n0.600125 0.076920 0.354738 H\n0.100643 0.577345 0.354141 H\n0.254716 0.277835 0.854805 H\n0.754672 0.777841 0.854778 H\n0.490755 0.905199 0.132322 S\n0.990707 0.405229 0.132353 S\n0.141462 0.227027 0.632325 S\n0.641698 0.727280 0.632309 S\n0.009293 0.594771 0.867647 S\n0.509245 0.094801 0.867678 S\n0.358302 0.272720 0.367691 S\n0.858538 0.772973 0.367675 S\n0.584571 0.220726 0.158573 N\n0.084702 0.720781 0.158607 N\n0.573935 0.437912 0.658633 N\n0.073974 0.937897 0.658662 N\n0.915298 0.279219 0.841393 N\n0.415429 0.779274 0.841427 N\n0.926026 0.062103 0.341338 N\n0.426065 0.562088 0.341367 N\n0.008800 0.343663 0.383750 O\n0.508274 0.846034 0.385524 O\n0.877265 0.039465 0.885507 O\n0.377280 0.539368 0.885586 O\n0.491726 0.153966 0.614476 O\n0.991200 0.656337 0.616250 O\n0.622720 0.460632 0.114414 O\n0.122735 0.960535 0.114493 O\n0.365060 0.918740 0.068384 O\n0.865191 0.418876 0.068438 O\n0.703337 0.649452 0.568080 O\n0.203100 0.149307 0.568076 O\n0.134809 0.581124 0.931562 O\n0.634940 0.081260 0.931616 O\n0.796900 0.850693 0.431924 O\n0.296663 0.350548 0.431920 O\n0.763411 0.448120 0.385389 O\n0.273450 0.951406 0.391854 O\n0.618525 0.440447 0.891763 O\n0.118540 0.940492 0.891808 O\n0.726550 0.048594 0.608146 O\n0.236589 0.551880 0.614611 O\n0.881460 0.059508 0.108192 O\n0.381475 0.559553 0.108237 O\n0.888147 0.384557 0.569114 O\n0.386454 0.884006 0.568294 O\n0.681635 0.684160 0.068381 O\n0.181612 0.184130 0.068394 O\n0.613546 0.115994 0.431706 O\n0.111853 0.615443 0.430886 O\n0.818388 0.815870 0.931606 O\n0.318365 0.315840 0.931619 O\n0.605810 0.029362 0.224416 O\n0.105755 0.529456 0.224634 O\n0.118025 0.194726 0.724358 O\n0.618795 0.695153 0.724417 O\n0.894245 0.470544 0.775366 O\n0.394190 0.970638 0.775584 O\n0.381205 0.304847 0.275583 O\n0.881975 0.805274 0.275642 O\n0.420738 0.811465 0.175329 O\n0.920794 0.311475 0.175279 O\n0.254484 0.363462 0.675430 O\n0.754560 0.863908 0.675259 O\n0.079206 0.688525 0.824721 O\n0.579262 0.188535 0.824671 O\n0.245440 0.136092 0.324741 O\n0.745516 0.636538 0.324570 O\n0.581899 0.863966 0.064054 O\n0.081961 0.364147 0.064125 O\n0.982437 0.200426 0.564249 O\n0.483001 0.700588 0.563988 O\n0.918039 0.635853 0.935875 O\n0.418101 0.136034 0.935946 O\n0.516999 0.299412 0.436012 O\n0.017563 0.799574 0.435751 O\n",
"nsites": 156,
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"elements": [
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"H",
"S",
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],
"chemical_system": "Cr-H-N-O-S-Zn",
"density": 1.8603189774526925,
"density_atomic": 0.10968280988853732,
"volume": 1422.2830374106159,
"volume_molar": 5.490505546055816,
"formula_full": "Zn3 Cr1 H80 S8 N8 O56",
"formula_reduced": "Zn3CrH80S8(NO7)8",
"formula_anonymous": "AB3C8D8E56F80",
"energy": -864.01267921,
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"updated_at": "2021-11-28T01:35:32.160000Z",
"spacegroup": 2
},
{
"id": "mp-728124",
"created_at": "2022-09-04T14:43:36.452756Z",
"structure_string": "Zn2 Cr2 H30 N10 Cl8 F2\n1.0\n4.014513 -8.764464 0.000000\n4.014513 8.764464 0.000000\n0.000000 0.000000 9.174350\nZn Cr H N Cl F\n2 2 30 10 8 2\ndirect\n0.111123 0.888877 0.477779 Zn\n0.888877 0.111123 0.977779 Zn\n0.399406 0.600594 0.579213 Cr\n0.600594 0.399406 0.079213 Cr\n0.720568 0.703696 0.636717 H\n0.296304 0.279432 0.636717 H\n0.279432 0.296304 0.136717 H\n0.703696 0.720568 0.136717 H\n0.617562 0.662874 0.794311 H\n0.337126 0.382438 0.794311 H\n0.382438 0.337126 0.294311 H\n0.662874 0.617562 0.294311 H\n0.720242 0.860570 0.707426 H\n0.139430 0.279758 0.707426 H\n0.279758 0.139430 0.207426 H\n0.860570 0.720242 0.207426 H\n0.217503 0.578225 0.814203 H\n0.421775 0.782497 0.814203 H\n0.782497 0.421775 0.314203 H\n0.578225 0.217503 0.314203 H\n0.260152 0.739848 0.706886 H\n0.739848 0.260152 0.206886 H\n0.142604 0.418869 0.371723 H\n0.581131 0.857396 0.371723 H\n0.857396 0.581131 0.871723 H\n0.418869 0.142604 0.871723 H\n0.130715 0.566645 0.446156 H\n0.433355 0.869285 0.446156 H\n0.869285 0.433355 0.946156 H\n0.566645 0.130715 0.946156 H\n0.038736 0.373322 0.530556 H\n0.626678 0.961264 0.530556 H\n0.961264 0.626678 0.030556 H\n0.373322 0.038736 0.030556 H\n0.641797 0.722184 0.693428 N\n0.277816 0.358203 0.693428 N\n0.358203 0.277816 0.193428 N\n0.722184 0.641797 0.193428 N\n0.314721 0.685279 0.747832 N\n0.685279 0.314721 0.247832 N\n0.149102 0.475079 0.468747 N\n0.524921 0.850898 0.468747 N\n0.850898 0.524921 0.968747 N\n0.475079 0.149102 0.968747 N\n0.179311 0.820689 0.255603 Cl\n0.820689 0.179311 0.755603 Cl\n0.984354 0.015646 0.435108 Cl\n0.015646 0.984354 0.935108 Cl\n0.913025 0.608766 0.588420 Cl\n0.391234 0.086975 0.588420 Cl\n0.086975 0.391234 0.088420 Cl\n0.608766 0.913025 0.088420 Cl\n0.475952 0.524048 0.429304 F\n0.524048 0.475952 0.929304 F\n",
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"elements": [
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"created_at": "2022-09-04T14:41:52.394326Z",
"structure_string": "Y3 Al6 Si6 B3 H3 O31\n1.0\n5.391360 -8.314951 0.000000\n5.391360 8.314951 0.000000\n-7.432565 0.000000 6.554551\nY Al Si B H O\n3 6 6 3 3 31\ndirect\n0.760856 0.760856 0.957849 Y\n0.957849 0.760856 0.760856 Y\n0.760856 0.957849 0.760856 Y\n0.147562 0.811058 0.575115 Al\n0.575115 0.147562 0.811058 Al\n0.811058 0.147562 0.575115 Al\n0.811058 0.575115 0.147562 Al\n0.147562 0.575115 0.811058 Al\n0.575115 0.811058 0.147562 Al\n0.032343 0.413156 0.221437 Si\n0.221437 0.032343 0.413156 Si\n0.413156 0.032343 0.221437 Si\n0.413156 0.221437 0.032343 Si\n0.032343 0.221437 0.413156 Si\n0.221437 0.413156 0.032343 Si\n0.795191 0.795191 0.445432 B\n0.445432 0.795191 0.795191 B\n0.795191 0.445432 0.795191 B\n0.465343 0.465343 0.900334 H\n0.900334 0.465343 0.465343 H\n0.465343 0.900334 0.465343 H\n0.205081 0.994731 0.804679 O\n0.804679 0.205081 0.994731 O\n0.994731 0.205081 0.804679 O\n0.994731 0.804679 0.205081 O\n0.205081 0.804679 0.994731 O\n0.804679 0.994731 0.205081 O\n0.600287 0.600287 0.027908 O\n0.027908 0.600287 0.600287 O\n0.600287 0.027908 0.600287 O\n0.749439 0.749439 0.541304 O\n0.541304 0.749439 0.749439 O\n0.749439 0.541304 0.749439 O\n0.373055 0.373055 0.093017 O\n0.093017 0.373055 0.373055 O\n0.373055 0.093017 0.373055 O\n0.024172 0.589725 0.312310 O\n0.312310 0.024172 0.589725 O\n0.589725 0.024172 0.312310 O\n0.589725 0.312310 0.024172 O\n0.024172 0.312310 0.589725 O\n0.312310 0.589725 0.024172 O\n0.967349 0.967349 0.967349 O\n0.202089 0.202089 0.484821 O\n0.484821 0.202089 0.202089 O\n0.202089 0.484821 0.202089 O\n0.400319 0.892948 0.742900 O\n0.742900 0.400319 0.892948 O\n0.892948 0.400319 0.742900 O\n0.892948 0.742900 0.400319 O\n0.400319 0.742900 0.892948 O\n0.742900 0.892948 0.400319 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Y",
"Al",
"Si",
"B",
"H",
"O"
],
"chemical_system": "Al-B-H-O-Si-Y",
"density": 3.188908166372098,
"density_atomic": 0.08848555404833922,
"volume": 587.6665469212371,
"volume_molar": 6.805789741351605,
"formula_full": "Y3 Al6 Si6 B3 H3 O31",
"formula_reduced": "Y3Al6Si6B3H3O31",
"formula_anonymous": "A3B3C3D6E6F31",
"energy": -419.3508845500001,
"energy_per_atom": -8.064440087500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.05388455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.206000Z",
"spacegroup": 160
}
]
}