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{
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{
"id": "mp-781108",
"created_at": "2022-09-04T14:44:25.428648Z",
"structure_string": "Na8 Mn4 As2 C8 O32\n1.0\n5.189775 8.728569 0.315119\n-4.738789 8.778365 0.247405\n-5.189775 2.902125 8.238015\nNa Mn As C O\n8 4 2 8 32\ndirect\n0.088855 0.822290 0.838855 Na\n0.084558 0.250000 0.834558 Na\n0.334558 0.750000 0.584558 Na\n0.338855 0.322290 0.588855 Na\n0.661145 0.677710 0.411145 Na\n0.665442 0.250000 0.415442 Na\n0.915442 0.750000 0.165441 Na\n0.911145 0.177710 0.161145 Na\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.125000 0.750000 0.375000 As\n0.875000 0.250000 0.625000 As\n0.359947 0.928508 0.776722 C\n0.276722 0.428508 0.859947 C\n0.711546 0.928508 0.794770 C\n0.705230 0.571492 0.788454 C\n0.294770 0.428508 0.211546 C\n0.288454 0.071492 0.205230 C\n0.723278 0.571492 0.140054 C\n0.640053 0.071492 0.223278 C\n0.353802 0.787858 0.888575 O\n0.056937 0.897382 0.437729 O\n0.369236 0.947544 0.640905 O\n0.140905 0.447544 0.869236 O\n0.683219 0.947544 0.911551 O\n0.300115 0.547655 0.849200 O\n0.045681 0.897382 0.164889 O\n0.062271 0.602618 0.443063 O\n0.396856 0.952345 0.347771 O\n0.588449 0.552456 0.816781 O\n0.388575 0.287858 0.853802 O\n0.335111 0.602618 0.454319 O\n0.858341 0.787858 0.823567 O\n0.676433 0.712142 0.641659 O\n0.349200 0.047656 0.800115 O\n0.152229 0.547655 0.103144 O\n0.847771 0.452344 0.896856 O\n0.650800 0.952345 0.199885 O\n0.323567 0.287858 0.358341 O\n0.141659 0.212142 0.176433 O\n0.664889 0.397382 0.545681 O\n0.611425 0.712142 0.146198 O\n0.411551 0.447544 0.183220 O\n0.603144 0.047656 0.652229 O\n0.937729 0.397382 0.556937 O\n0.954319 0.102618 0.835111 O\n0.699885 0.452344 0.150800 O\n0.316781 0.052456 0.088449 O\n0.859095 0.552456 0.130764 O\n0.630764 0.052456 0.359095 O\n0.943063 0.102618 0.562271 O\n0.646198 0.212142 0.111425 O\n",
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"elements": [
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"formula_full": "Na8 Mn4 As2 C8 O32",
"formula_reduced": "Na4Mn2As(CO4)4",
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"energy": -388.47932232,
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"updated_at": "2021-11-28T01:36:37.920000Z",
"spacegroup": 70
},
{
"id": "mp-1215066",
"created_at": "2022-09-04T14:42:55.840998Z",
"structure_string": "Cd10 H36 C16 N40 Cl8 O4\n1.0\n10.420484 0.000000 0.000000\n0.000000 9.278190 0.000000\n0.000000 1.171599 14.313789\nCd H C N Cl O\n10 36 16 40 8 4\ndirect\n0.542885 0.973332 0.120183 Cd\n0.457115 0.026668 0.879817 Cd\n0.042885 0.026668 0.379817 Cd\n0.957115 0.973332 0.620183 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.676429 0.312575 0.013751 Cd\n0.323571 0.687425 0.986249 Cd\n0.176429 0.687425 0.486249 Cd\n0.823571 0.312575 0.513751 Cd\n0.296999 0.969722 0.040595 H\n0.703001 0.030278 0.959405 H\n0.796999 0.030278 0.459405 H\n0.203001 0.969722 0.540595 H\n0.450343 0.658931 0.167392 H\n0.549657 0.341069 0.832608 H\n0.950343 0.341069 0.332608 H\n0.049657 0.658931 0.667392 H\n0.255338 0.993027 0.208321 H\n0.744662 0.006973 0.791679 H\n0.755338 0.006973 0.291679 H\n0.244662 0.993027 0.708321 H\n0.164373 0.850619 0.244115 H\n0.835627 0.149381 0.755885 H\n0.664373 0.149381 0.255885 H\n0.335627 0.850619 0.744115 H\n0.861822 0.950135 0.092196 H\n0.138178 0.049865 0.907804 H\n0.361822 0.049865 0.407804 H\n0.638178 0.950135 0.592196 H\n0.703978 0.776146 0.264023 H\n0.296022 0.223854 0.735977 H\n0.203978 0.223854 0.235977 H\n0.796022 0.776146 0.764023 H\n0.969722 0.503873 0.373306 H\n0.030278 0.496127 0.626694 H\n0.469722 0.496127 0.126694 H\n0.530278 0.503873 0.873306 H\n0.703931 0.695969 0.372910 H\n0.296069 0.304031 0.627090 H\n0.203931 0.304031 0.127090 H\n0.796069 0.695969 0.872910 H\n0.967463 0.831869 0.049030 H\n0.032537 0.168131 0.950970 H\n0.467463 0.168131 0.450970 H\n0.532537 0.831869 0.549030 H\n0.613662 0.636494 0.093688 C\n0.386338 0.363506 0.906312 C\n0.113662 0.363506 0.406312 C\n0.886338 0.636494 0.593688 C\n0.341208 0.849809 0.301993 C\n0.658792 0.150191 0.698007 C\n0.841208 0.150191 0.198007 C\n0.158792 0.849809 0.801993 C\n0.787985 0.752925 0.067556 C\n0.212015 0.247075 0.932444 C\n0.287985 0.247075 0.432444 C\n0.712015 0.752925 0.567556 C\n0.533804 0.781987 0.330725 C\n0.466196 0.218013 0.669275 C\n0.033804 0.218013 0.169275 C\n0.966196 0.781987 0.830725 C\n0.874195 0.864384 0.053682 N\n0.125805 0.135616 0.946318 N\n0.374195 0.135616 0.446318 N\n0.625805 0.864384 0.553682 N\n0.961288 0.286259 0.102861 N\n0.038712 0.713741 0.897139 N\n0.461288 0.713741 0.397139 N\n0.538712 0.286259 0.602861 N\n0.665942 0.776924 0.329185 N\n0.334058 0.223076 0.670815 N\n0.165942 0.223076 0.170815 N\n0.834058 0.776924 0.829185 N\n0.232923 0.921446 0.263784 N\n0.767077 0.078554 0.736216 N\n0.732923 0.078554 0.236216 N\n0.267077 0.921446 0.763784 N\n0.484577 0.605405 0.113177 N\n0.515423 0.394595 0.886823 N\n0.984577 0.394595 0.386823 N\n0.015423 0.605405 0.613177 N\n0.694391 0.544067 0.060067 N\n0.305609 0.455933 0.939933 N\n0.194391 0.455933 0.439933 N\n0.805609 0.544067 0.560067 N\n0.836601 0.238660 0.120603 N\n0.163399 0.761340 0.879397 N\n0.336601 0.761340 0.379397 N\n0.663399 0.238660 0.620603 N\n0.463085 0.867549 0.267508 N\n0.536915 0.132451 0.732492 N\n0.963085 0.132451 0.232492 N\n0.036915 0.867549 0.767508 N\n0.809210 0.618917 0.043180 N\n0.190790 0.381083 0.956820 N\n0.309210 0.381083 0.456820 N\n0.690790 0.618917 0.543180 N\n0.666339 0.769457 0.101122 N\n0.333661 0.230543 0.898878 N\n0.166339 0.230543 0.398878 N\n0.833661 0.769457 0.601122 N\n0.652187 0.361779 0.379031 Cl\n0.347813 0.638221 0.620969 Cl\n0.152187 0.638221 0.120969 Cl\n0.847813 0.361779 0.879031 Cl\n0.978534 0.758587 0.361355 Cl\n0.021466 0.241413 0.638645 Cl\n0.478534 0.241413 0.138645 Cl\n0.521466 0.758587 0.861355 Cl\n0.374230 0.918497 0.023410 O\n0.625770 0.081503 0.976590 O\n0.874230 0.081503 0.476590 O\n0.125770 0.918497 0.523410 O\n",
"nsites": 114,
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"elements": [
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],
"chemical_system": "C-Cd-Cl-H-N-O",
"density": 2.71231118186937,
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"volume": 1383.9033604132198,
"volume_molar": 7.310579679513529,
"formula_full": "Cd10 H36 C16 N40 Cl8 O4",
"formula_reduced": "Cd5H18C8N20(Cl2O)2",
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"energy": -683.5087493000001,
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"updated_at": "2021-11-28T01:35:56.953000Z",
"spacegroup": 14
},
{
"id": "mp-758540",
"created_at": "2022-09-04T14:45:54.763426Z",
"structure_string": "Li14 Fe2 P8 O28 F2\n1.0\n4.039913 4.926572 0.000000\n-4.039913 4.926572 0.000000\n0.000000 1.903321 14.497979\nLi Fe P O F\n14 2 8 28 2\ndirect\n0.988340 0.398115 0.822190 Li\n0.364981 0.826934 0.834353 Li\n0.398115 0.988340 0.322190 Li\n0.826934 0.364981 0.334353 Li\n0.104439 0.952893 0.493262 Li\n0.474339 0.328085 0.821343 Li\n0.952893 0.104439 0.993262 Li\n0.121001 0.581453 0.974603 Li\n0.328085 0.474339 0.321343 Li\n0.581453 0.121001 0.474603 Li\n0.474388 0.036132 0.987067 Li\n0.036132 0.474388 0.487067 Li\n0.306370 0.130012 0.658791 Li\n0.130012 0.306370 0.158791 Li\n0.721575 0.722917 0.656518 Fe\n0.722917 0.721575 0.156518 Fe\n0.861227 0.912155 0.830619 P\n0.912155 0.861227 0.330619 P\n0.621679 0.528371 0.982479 P\n0.528371 0.621679 0.482479 P\n0.839211 0.192417 0.656559 P\n0.192417 0.839211 0.156559 P\n0.251203 0.617291 0.655481 P\n0.617291 0.251203 0.155481 P\n0.703422 0.793943 0.794489 O\n0.793943 0.703422 0.294489 O\n0.856960 0.418918 0.959988 O\n0.741819 0.616584 0.522283 O\n0.418918 0.856960 0.459988 O\n0.616584 0.741819 0.022283 O\n0.374576 0.781947 0.684218 O\n0.738901 0.392335 0.707469 O\n0.459162 0.542481 0.910815 O\n0.964029 0.039713 0.738686 O\n0.781947 0.374576 0.184218 O\n0.392335 0.738901 0.207469 O\n0.542481 0.459162 0.410815 O\n0.039713 0.964029 0.238686 O\n0.059584 0.765598 0.866810 O\n0.750479 0.081427 0.895085 O\n0.383084 0.508061 0.565203 O\n0.040661 0.725158 0.615110 O\n0.765598 0.059584 0.366810 O\n0.667788 0.084009 0.621058 O\n0.081427 0.750479 0.395085 O\n0.508061 0.383084 0.065203 O\n0.239672 0.424056 0.726029 O\n0.725158 0.040661 0.115110 O\n0.084009 0.667788 0.121058 O\n0.424056 0.239672 0.226029 O\n0.028567 0.209549 0.583444 O\n0.209549 0.028567 0.083444 O\n0.292238 0.124825 0.883484 F\n0.124825 0.292238 0.383484 F\n",
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"formula_full": "Li14 Fe2 P8 O28 F2",
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{
"id": "mp-23538",
"created_at": "2022-09-04T14:46:27.527313Z",
"structure_string": "K4 Fe4 Cl12\n1.0\n3.890847 0.000000 0.000000\n0.000000 8.862346 0.000000\n0.000000 0.000000 14.296414\nK Fe Cl\n4 4 12\ndirect\n0.750000 0.057429 0.672088 K\n0.250000 0.942571 0.327912 K\n0.750000 0.557429 0.827912 K\n0.250000 0.442571 0.172088 K\n0.750000 0.338291 0.448100 Fe\n0.250000 0.661709 0.551900 Fe\n0.750000 0.838291 0.051900 Fe\n0.250000 0.161709 0.948100 Fe\n0.250000 0.020421 0.096204 Cl\n0.750000 0.979579 0.903796 Cl\n0.250000 0.520421 0.403796 Cl\n0.750000 0.479579 0.596204 Cl\n0.250000 0.182611 0.505807 Cl\n0.750000 0.817389 0.494193 Cl\n0.250000 0.682611 0.994193 Cl\n0.750000 0.317389 0.005807 Cl\n0.750000 0.232359 0.297357 Cl\n0.250000 0.767641 0.702643 Cl\n0.750000 0.732359 0.202643 Cl\n0.250000 0.267641 0.797357 Cl\n",
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{
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"created_at": "2022-09-04T14:40:04.641885Z",
"structure_string": "Ba4 La4 Cl20\n1.0\n14.092997 0.000000 0.000000\n0.000000 7.797386 0.000000\n0.000000 3.637965 10.106560\nBa La Cl\n4 4 20\ndirect\n0.979383 0.531364 0.743339 Ba\n0.479383 0.468636 0.756661 Ba\n0.520617 0.531364 0.243339 Ba\n0.020617 0.468636 0.256661 Ba\n0.746610 0.893996 0.900054 La\n0.753390 0.893996 0.400054 La\n0.246610 0.106004 0.599946 La\n0.253390 0.106004 0.099946 La\n0.097923 0.874580 0.692259 Cl\n0.803518 0.836674 0.665364 Cl\n0.367076 0.820054 0.640262 Cl\n0.893023 0.634516 0.995989 Cl\n0.613363 0.603768 0.946885 Cl\n0.402077 0.874580 0.192259 Cl\n0.696482 0.836674 0.165364 Cl\n0.132924 0.820054 0.140262 Cl\n0.606977 0.634516 0.495989 Cl\n0.886637 0.603768 0.446885 Cl\n0.113363 0.396232 0.553115 Cl\n0.393023 0.365484 0.504011 Cl\n0.867076 0.179946 0.859738 Cl\n0.303518 0.163326 0.834636 Cl\n0.597923 0.125420 0.807741 Cl\n0.386637 0.396232 0.053115 Cl\n0.106977 0.365484 0.004011 Cl\n0.632924 0.179946 0.359738 Cl\n0.196482 0.163326 0.334636 Cl\n0.902077 0.125420 0.307741 Cl\n",
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{
"id": "mp-601226",
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"structure_string": "Ba4 H8 C8 O16\n1.0\n6.947186 0.000000 0.000000\n0.000000 7.743995 0.000000\n0.000000 0.000000 10.349645\nBa H C O\n4 8 8 16\ndirect\n0.375883 0.591058 0.116670 Ba\n0.624117 0.091058 0.383330 Ba\n0.124117 0.408942 0.616670 Ba\n0.875883 0.908942 0.883330 Ba\n0.217146 0.248412 0.000870 H\n0.402764 0.961359 0.733372 H\n0.597236 0.461359 0.766628 H\n0.782854 0.748412 0.499130 H\n0.282854 0.751588 0.500870 H\n0.902764 0.538641 0.266628 H\n0.717146 0.251588 0.999130 H\n0.097236 0.038641 0.233372 H\n0.968573 0.409386 0.284061 C\n0.145473 0.314632 0.919296 C\n0.354527 0.685368 0.419296 C\n0.645473 0.185368 0.080704 C\n0.531427 0.590614 0.784061 C\n0.468573 0.090614 0.715939 C\n0.854527 0.814632 0.580704 C\n0.031427 0.909386 0.215939 C\n0.910995 0.328109 0.385965 O\n0.045615 0.220705 0.842972 O\n0.089005 0.828109 0.114035 O\n0.829065 0.975666 0.593759 O\n0.545615 0.279295 0.157028 O\n0.092965 0.356984 0.205229 O\n0.954385 0.720705 0.657028 O\n0.907035 0.856984 0.294771 O\n0.170935 0.475666 0.906241 O\n0.454385 0.779295 0.342972 O\n0.410995 0.171891 0.614035 O\n0.407035 0.643016 0.705229 O\n0.329065 0.524334 0.406241 O\n0.589005 0.671891 0.885965 O\n0.670935 0.024334 0.093759 O\n0.592965 0.143016 0.794771 O\n",
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"created_at": "2022-09-04T14:48:03.387083Z",
"structure_string": "Li4 V4 P8 O28\n1.0\n8.231856 0.000000 0.000000\n0.000000 5.227594 0.000000\n0.000000 4.529312 13.194133\nLi V P O\n4 4 8 28\ndirect\n0.742218 0.071573 0.732260 Li\n0.242218 0.928427 0.767740 Li\n0.757782 0.071573 0.232260 Li\n0.257782 0.928427 0.267740 Li\n0.648177 0.653946 0.129026 V\n0.148177 0.346054 0.370974 V\n0.851823 0.653946 0.629026 V\n0.351823 0.346054 0.870974 V\n0.795441 0.293470 0.481959 P\n0.544447 0.457520 0.320605 P\n0.044447 0.542480 0.179395 P\n0.295441 0.706530 0.018041 P\n0.704559 0.293470 0.981959 P\n0.955553 0.457520 0.820605 P\n0.455553 0.542480 0.679395 P\n0.204559 0.706530 0.518041 P\n0.934695 0.280111 0.752405 O\n0.641477 0.718874 0.266021 O\n0.175735 0.439143 0.498059 O\n0.413457 0.749977 0.095850 O\n0.368019 0.527893 0.334243 O\n0.279683 0.946547 0.920237 O\n0.614678 0.312772 0.431623 O\n0.114678 0.687228 0.068377 O\n0.779683 0.053453 0.579763 O\n0.868019 0.472107 0.165757 O\n0.913457 0.250023 0.404150 O\n0.675735 0.560857 0.001941 O\n0.141477 0.281126 0.233979 O\n0.434695 0.719889 0.747595 O\n0.565305 0.280111 0.252405 O\n0.858523 0.718874 0.766021 O\n0.324265 0.439143 0.998059 O\n0.086543 0.749977 0.595850 O\n0.131981 0.527893 0.834243 O\n0.220317 0.946547 0.420237 O\n0.885322 0.312772 0.931623 O\n0.385322 0.687228 0.568377 O\n0.720317 0.053453 0.079763 O\n0.631981 0.472107 0.665757 O\n0.586543 0.250023 0.904150 O\n0.824265 0.560857 0.501941 O\n0.358523 0.281126 0.733979 O\n0.065305 0.719889 0.247595 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.712004637394234,
"density_atomic": 0.07749473605315575,
"volume": 567.7805002112557,
"volume_molar": 7.771032029671345,
"formula_full": "Li4 V4 P8 O28",
"formula_reduced": "LiVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -343.68888987,
"energy_per_atom": -7.811111133409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.65288987,
"band_gap": 1.9374,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.660000Z",
"spacegroup": 14
},
{
"id": "mp-1260096",
"created_at": "2022-09-04T14:42:19.182894Z",
"structure_string": "Li6 Fe6 Si6 O24\n1.0\n8.794240 0.000169 -0.000621\n-4.396975 7.611506 -0.000713\n-0.000583 -0.001214 8.499671\nLi Fe Si O\n6 6 6 24\ndirect\n0.333312 0.666691 0.234546 Li\n0.333360 0.666658 0.810437 Li\n0.000116 0.000103 0.068227 Li\n0.999947 0.000014 0.568260 Li\n0.666655 0.333268 0.734492 Li\n0.666688 0.333399 0.310424 Li\n0.035032 0.689876 0.398311 Fe\n0.309841 0.345122 0.398262 Fe\n0.654575 0.964694 0.398362 Fe\n0.345379 0.035245 0.898377 Fe\n0.690085 0.654753 0.898296 Fe\n0.964820 0.310087 0.898358 Fe\n0.040251 0.683866 0.019525 Si\n0.316255 0.356391 0.019481 Si\n0.643664 0.959826 0.019552 Si\n0.356325 0.040128 0.519491 Si\n0.683717 0.643568 0.519488 Si\n0.959849 0.316244 0.519546 Si\n0.140970 0.909513 0.508617 O\n0.134784 0.720006 0.193887 O\n0.084776 0.525371 0.484882 O\n0.203626 0.783450 0.891481 O\n0.216499 0.420181 0.891593 O\n0.440510 0.915190 0.484974 O\n0.090496 0.231581 0.508767 O\n0.280163 0.414794 0.193850 O\n0.585006 0.865303 0.193864 O\n0.474660 0.559357 0.484848 O\n0.231601 0.140965 0.008679 O\n0.579890 0.796213 0.891632 O\n0.420083 0.203613 0.391509 O\n0.768374 0.858999 0.508781 O\n0.525337 0.440604 0.985001 O\n0.414812 0.134703 0.693871 O\n0.719862 0.585089 0.693800 O\n0.909585 0.768519 0.008655 O\n0.559525 0.084748 0.984902 O\n0.783431 0.579837 0.391498 O\n0.796196 0.216485 0.391715 O\n0.915284 0.474668 0.985019 O\n0.865474 0.280316 0.693912 O\n0.858991 0.090562 0.008829 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.7119975217273216,
"density_atomic": 0.07381990064887033,
"volume": 568.9522693856773,
"volume_molar": 8.157882504671399,
"formula_full": "Li6 Fe6 Si6 O24",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -317.99908708,
"energy_per_atom": -7.571406835238095,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -287.97508708,
"band_gap": 3.0224,
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"is_magnetic": true,
"total_magnetization": 29.9996784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.453000Z",
"spacegroup": 173
}
]
}