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"results": [
{
"id": "mp-707208",
"created_at": "2022-09-04T14:43:02.940174Z",
"structure_string": "H32 C8 Se4 S8 N16 Cl8\n1.0\n16.759841 0.000000 0.000000\n0.000000 8.203486 0.000000\n0.000000 4.174214 7.597652\nH C Se S N Cl\n32 8 4 8 16 8\ndirect\n0.614112 0.769595 0.533351 H\n0.114112 0.230405 0.966649 H\n0.385888 0.230405 0.466649 H\n0.885888 0.769595 0.033351 H\n0.516827 0.733357 0.486777 H\n0.016827 0.266643 0.013223 H\n0.483173 0.266643 0.513223 H\n0.983173 0.733357 0.986777 H\n0.639867 0.782540 0.806923 H\n0.139867 0.217460 0.693077 H\n0.360133 0.217460 0.193077 H\n0.860133 0.782540 0.306923 H\n0.558343 0.752865 0.945098 H\n0.058343 0.247135 0.554902 H\n0.441657 0.247135 0.054902 H\n0.941657 0.752865 0.445098 H\n0.103775 0.960171 0.486492 H\n0.603775 0.039829 0.013508 H\n0.896225 0.039829 0.513508 H\n0.396225 0.960171 0.986492 H\n0.182011 0.088015 0.341267 H\n0.682011 0.911985 0.158733 H\n0.817989 0.911985 0.658733 H\n0.317989 0.088015 0.841267 H\n0.126367 0.653477 0.701766 H\n0.626367 0.346523 0.798234 H\n0.873633 0.346523 0.298234 H\n0.373633 0.653477 0.201766 H\n0.221354 0.548737 0.720634 H\n0.721354 0.451263 0.779366 H\n0.778646 0.451263 0.279366 H\n0.278646 0.548737 0.220634 H\n0.530560 0.742829 0.718933 C\n0.030560 0.257171 0.781067 C\n0.469440 0.257171 0.281067 C\n0.969440 0.742829 0.218933 C\n0.209320 0.820379 0.528077 C\n0.709320 0.179621 0.971923 C\n0.790680 0.179621 0.471923 C\n0.290680 0.820379 0.028077 C\n0.372456 0.589625 0.627756 Se\n0.872456 0.410375 0.872244 Se\n0.627544 0.410375 0.372244 Se\n0.127544 0.589625 0.127756 Se\n0.431134 0.695429 0.793087 S\n0.931134 0.304571 0.706913 S\n0.568866 0.304571 0.206913 S\n0.068866 0.695429 0.293087 S\n0.306339 0.848215 0.441747 S\n0.806339 0.151785 0.058253 S\n0.693661 0.151785 0.558253 S\n0.193661 0.848215 0.941747 S\n0.554520 0.754199 0.568689 N\n0.054520 0.245801 0.931311 N\n0.445480 0.245801 0.431311 N\n0.945480 0.754199 0.068689 N\n0.579177 0.765863 0.827611 N\n0.079177 0.234137 0.672389 N\n0.420823 0.234137 0.172389 N\n0.920823 0.765863 0.327611 N\n0.162558 0.968624 0.449482 N\n0.662558 0.031376 0.050518 N\n0.837442 0.031376 0.550518 N\n0.337442 0.968624 0.949482 N\n0.184315 0.661067 0.658729 N\n0.684315 0.338933 0.841271 N\n0.815685 0.338933 0.341271 N\n0.315685 0.661067 0.158729 N\n0.496696 0.254942 0.808172 Cl\n0.996696 0.745058 0.691828 Cl\n0.503304 0.745058 0.191828 Cl\n0.003304 0.254942 0.308172 Cl\n0.269184 0.291650 0.559847 Cl\n0.769184 0.708350 0.940153 Cl\n0.730816 0.708350 0.440153 Cl\n0.230816 0.291650 0.059847 Cl\n",
"nsites": 76,
"nelements": 6,
"elements": [
"H",
"C",
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Se",
"density": 1.9209814858978667,
"density_atomic": 0.07275550498317138,
"volume": 1044.5944951873962,
"volume_molar": 8.27723037781532,
"formula_full": "H32 C8 Se4 S8 N16 Cl8",
"formula_reduced": "H8C2SeS2(N2Cl)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -414.57654054,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.072000Z",
"spacegroup": 14
},
{
"id": "mp-695699",
"created_at": "2022-09-04T14:39:32.907737Z",
"structure_string": "Te4 As2 S8 N8 Cl6 F12\n1.0\n10.188150 0.000000 0.000000\n-0.268551 10.615532 0.000000\n-4.485913 -3.480627 9.043600\nTe As S N Cl F\n4 2 8 8 6 12\ndirect\n0.985340 0.275801 0.736596 Te\n0.426990 0.677290 0.151315 Te\n0.556568 0.310067 0.848910 Te\n0.012839 0.723590 0.256632 Te\n0.767615 0.673984 0.755528 As\n0.241163 0.291595 0.249519 As\n0.965286 0.685480 0.456671 S\n0.723654 0.221533 0.427630 S\n0.479727 0.799810 0.009564 S\n0.772458 0.129950 0.974240 S\n0.234062 0.882670 0.041761 S\n0.519698 0.195870 0.005275 S\n0.268595 0.757046 0.562899 S\n0.019464 0.333042 0.541533 S\n0.854498 0.280628 0.408089 N\n0.653397 0.111824 0.027924 N\n0.772462 0.223051 0.587951 N\n0.740844 0.229827 0.888543 N\n0.249365 0.771971 0.112065 N\n0.226042 0.762273 0.406566 N\n0.354250 0.893530 0.986593 N\n0.133349 0.718684 0.587790 N\n0.954574 0.961944 0.319392 Cl\n0.667184 0.586825 0.122841 Cl\n0.586457 0.841137 0.392457 Cl\n0.407421 0.139366 0.614737 Cl\n0.291701 0.405081 0.863021 Cl\n0.037341 0.054205 0.705835 Cl\n0.925181 0.737371 0.755482 F\n0.702171 0.569160 0.571843 F\n0.832099 0.778623 0.940008 F\n0.772626 0.534308 0.806156 F\n0.614906 0.749119 0.710081 F\n0.423703 0.284302 0.270178 F\n0.251430 0.443331 0.214255 F\n0.168451 0.198587 0.055448 F\n0.310678 0.386371 0.441285 F\n0.237680 0.137592 0.281317 F\n0.059291 0.294540 0.228403 F\n0.984840 0.523423 0.158766 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Te",
"As",
"S",
"N",
"Cl",
"F"
],
"chemical_system": "As-Cl-F-N-S-Te",
"density": 2.4948524751710535,
"density_atomic": 0.04089606777499833,
"volume": 978.0891458824768,
"volume_molar": 14.725476280831126,
"formula_full": "Te4 As2 S8 N8 Cl6 F12",
"formula_reduced": "Te2AsS4N4(ClF2)3",
"formula_anonymous": "AB2C3D4E4F6",
"energy": -190.61574713,
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"updated_at": "2021-11-28T01:34:38.323000Z",
"spacegroup": 1
},
{
"id": "mp-766955",
"created_at": "2022-09-04T14:48:00.025704Z",
"structure_string": "K6 Na2 Mn1 H24 W6 O36\n1.0\n7.275174 -6.596442 0.000000\n7.275174 6.596442 0.000000\n1.294143 0.000000 9.734803\nK Na Mn H W O\n6 2 1 24 6 36\ndirect\n0.667013 0.101497 0.667013 K\n0.898503 0.332987 0.332987 K\n0.667013 0.667013 0.101497 K\n0.332987 0.332987 0.898503 K\n0.101497 0.667013 0.667013 K\n0.332987 0.898503 0.332987 K\n0.739549 0.739548 0.739549 Na\n0.260452 0.260451 0.260451 Na\n0.000000 0.000000 0.000000 Mn\n0.901977 0.526405 0.901977 H\n0.473595 0.098023 0.098023 H\n0.517343 0.157145 0.398114 H\n0.842855 0.482657 0.601886 H\n0.352509 0.036986 0.036986 H\n0.963014 0.647491 0.963014 H\n0.398114 0.157145 0.517343 H\n0.842855 0.601886 0.482657 H\n0.601886 0.482657 0.842855 H\n0.517343 0.398114 0.157145 H\n0.098023 0.098023 0.473595 H\n0.036986 0.036986 0.352509 H\n0.963014 0.963014 0.647491 H\n0.901977 0.901977 0.526405 H\n0.398114 0.517343 0.157145 H\n0.482657 0.601886 0.842855 H\n0.601886 0.842855 0.482657 H\n0.157145 0.398114 0.517343 H\n0.036986 0.352509 0.036986 H\n0.647491 0.963014 0.963014 H\n0.482657 0.842855 0.601886 H\n0.157145 0.517343 0.398114 H\n0.098023 0.473595 0.098023 H\n0.526405 0.901977 0.901977 H\n0.754600 0.000000 0.245400 W\n0.754600 0.245400 0.000000 W\n0.245400 0.000000 0.754600 W\n0.000000 0.245400 0.754600 W\n0.245400 0.754600 0.000000 W\n0.000000 0.754600 0.245400 W\n0.873750 0.100199 0.873750 O\n0.899801 0.126250 0.126250 O\n0.708705 0.125196 0.368045 O\n0.874804 0.291295 0.631955 O\n0.909484 0.348051 0.909484 O\n0.651949 0.090516 0.090516 O\n0.708705 0.368045 0.125196 O\n0.631955 0.291295 0.874804 O\n0.898328 0.627898 0.898328 O\n0.372102 0.101672 0.101672 O\n0.416953 0.156279 0.416953 O\n0.843721 0.583047 0.583047 O\n0.874804 0.631955 0.291295 O\n0.368045 0.125196 0.708705 O\n0.126250 0.126250 0.899801 O\n0.101672 0.101672 0.372102 O\n0.583047 0.583047 0.843721 O\n0.898328 0.898328 0.627898 O\n0.090516 0.090516 0.651949 O\n0.416953 0.416953 0.156279 O\n0.909484 0.909484 0.348051 O\n0.873750 0.873750 0.100199 O\n0.631955 0.874804 0.291295 O\n0.125196 0.368045 0.708705 O\n0.583047 0.843721 0.583047 O\n0.156279 0.416953 0.416953 O\n0.101672 0.372102 0.101672 O\n0.627898 0.898328 0.898328 O\n0.291295 0.631955 0.874804 O\n0.368045 0.708705 0.125196 O\n0.348051 0.909484 0.909484 O\n0.090516 0.651949 0.090516 O\n0.291295 0.874804 0.631955 O\n0.125196 0.708705 0.368045 O\n0.100199 0.873750 0.873750 O\n0.126250 0.899801 0.126250 O\n",
"nsites": 75,
"nelements": 6,
"elements": [
"K",
"Na",
"Mn",
"H",
"W",
"O"
],
"chemical_system": "H-K-Mn-Na-O-W",
"density": 3.623227517436476,
"density_atomic": 0.08026957572582254,
"volume": 934.3515188890262,
"volume_molar": 7.502395154759353,
"formula_full": "K6 Na2 Mn1 H24 W6 O36",
"formula_reduced": "K6Na2MnH24(WO6)6",
"formula_anonymous": "AB2C6D6E24F36",
"energy": -488.7493960400001,
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"updated_at": "2021-11-28T01:38:30.005000Z",
"spacegroup": 166
},
{
"id": "mp-1200245",
"created_at": "2022-09-04T14:39:25.058197Z",
"structure_string": "Hg2 H8 C4 S4 O16 F12\n1.0\n8.001978 0.000000 0.000000\n-0.905510 8.083997 0.000000\n-1.501507 -1.577504 9.989835\nHg H C S O F\n2 8 4 4 16 12\ndirect\n0.718561 0.737607 0.505560 Hg\n0.281439 0.262393 0.494440 Hg\n0.447623 0.757873 0.321339 H\n0.552377 0.242127 0.678661 H\n0.550055 0.943495 0.355548 H\n0.449945 0.056505 0.644452 H\n0.821785 0.524593 0.673756 H\n0.178215 0.475407 0.326244 H\n0.984988 0.658206 0.668173 H\n0.015012 0.341794 0.331827 H\n0.563826 0.292776 0.128342 C\n0.436174 0.707224 0.871658 C\n0.024234 0.842498 0.159767 C\n0.975766 0.157502 0.840233 C\n0.620459 0.299903 0.313950 S\n0.379541 0.700097 0.686050 S\n0.099636 0.791096 0.330297 S\n0.900364 0.208904 0.669703 S\n0.564542 0.822442 0.340302 O\n0.435458 0.177558 0.659698 O\n0.860331 0.645764 0.671549 O\n0.139669 0.354236 0.328451 O\n0.802343 0.291592 0.337475 O\n0.197657 0.708408 0.662525 O\n0.514047 0.153652 0.344048 O\n0.485953 0.846348 0.655952 O\n0.565898 0.457498 0.370036 O\n0.434102 0.542502 0.629964 O\n0.232240 0.681044 0.308223 O\n0.767760 0.318956 0.691777 O\n0.949232 0.700284 0.365403 O\n0.050768 0.299716 0.634597 O\n0.165927 0.952597 0.412221 O\n0.834073 0.047403 0.587779 O\n0.600600 0.149082 0.062950 F\n0.399400 0.850918 0.937050 F\n0.655503 0.423369 0.091212 F\n0.344497 0.576631 0.908788 F\n0.396169 0.302405 0.093712 F\n0.603831 0.697595 0.906288 F\n0.151417 0.936509 0.119134 F\n0.848583 0.063491 0.880866 F\n0.974126 0.701376 0.069965 F\n0.025874 0.298624 0.930035 F\n0.891239 0.930456 0.166464 F\n0.108761 0.069544 0.833536 F\n",
"nsites": 46,
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"elements": [
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"C",
"S",
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"F"
],
"chemical_system": "C-F-H-Hg-O-S",
"density": 2.748243468258421,
"density_atomic": 0.07118295615433842,
"volume": 646.2221082847851,
"volume_molar": 8.460088039815084,
"formula_full": "Hg2 H8 C4 S4 O16 F12",
"formula_reduced": "HgH4C2S2(O4F3)2",
"formula_anonymous": "AB2C2D4E6F8",
"energy": -256.05348887,
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"updated_at": "2021-11-28T01:34:35.975000Z",
"spacegroup": 2
},
{
"id": "mp-772484",
"created_at": "2022-09-04T14:43:09.265103Z",
"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.723744 0.000000 0.000000\n-0.097612 8.766856 0.000000\n-0.045857 -0.132268 10.165846\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.248531 0.916903 0.878927 Na\n0.246204 0.916752 0.378908 Na\n0.999490 0.746259 0.624957 Na\n0.500553 0.745602 0.124231 Na\n0.501424 0.254531 0.876355 Na\n0.501622 0.254829 0.376121 Na\n0.483341 0.732249 0.618241 Li\n0.016792 0.731909 0.119129 Li\n0.983725 0.267132 0.883040 Li\n0.983571 0.267701 0.383917 Li\n0.753081 0.085647 0.624198 Li\n0.765690 0.085127 0.124175 Li\n0.751001 0.640243 0.888817 Mn\n0.747505 0.640090 0.388811 Mn\n0.244797 0.357210 0.611491 Mn\n0.246466 0.357474 0.111297 Mn\n0.248869 0.587760 0.851292 P\n0.240649 0.587939 0.351505 P\n0.748843 0.405978 0.648746 P\n0.757950 0.406553 0.148672 P\n0.756872 0.953128 0.866007 C\n0.758684 0.953262 0.366319 C\n0.255551 0.054291 0.632828 C\n0.240118 0.054030 0.132651 C\n0.275341 0.907333 0.642050 O\n0.226749 0.906311 0.141693 O\n0.750362 0.905985 0.987368 O\n0.752140 0.905857 0.487580 O\n0.747101 0.854152 0.769032 O\n0.749754 0.854493 0.269241 O\n0.067140 0.684768 0.894993 O\n0.436545 0.675014 0.902530 O\n0.061703 0.683764 0.399685 O\n0.431149 0.676649 0.398544 O\n0.259158 0.579586 0.697389 O\n0.734211 0.571057 0.594495 O\n0.235883 0.579836 0.197539 O\n0.767890 0.572156 0.094642 O\n0.233795 0.422825 0.903560 O\n0.768687 0.419631 0.801835 O\n0.234507 0.422783 0.403852 O\n0.770473 0.419275 0.302152 O\n0.563140 0.306904 0.611724 O\n0.928137 0.315418 0.593092 O\n0.564481 0.319102 0.108412 O\n0.929683 0.305390 0.095821 O\n0.242145 0.139661 0.737683 O\n0.244724 0.139917 0.237753 O\n0.248003 0.118058 0.518148 O\n0.249948 0.117946 0.018303 O\n0.772728 0.096624 0.839883 O\n0.773098 0.096904 0.340368 O\n",
"nsites": 52,
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"elements": [
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"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8244545488882045,
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"volume": 599.2369284311354,
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"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
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"energy": -376.92473209,
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},
{
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"id": "mp-1234616",
"created_at": "2022-09-04T14:43:10.735401Z",
"structure_string": "Mg1 Al2 Ga2 Cu4 As4 O20\n1.0\n-0.035471 0.009758 5.897376\n7.582783 -0.016353 -1.369636\n-0.019164 10.400989 0.015551\nMg Al Ga Cu As O\n1 2 2 4 4 20\ndirect\n0.643703 0.330633 0.066317 Mg\n0.436804 0.128272 0.320717 Al\n0.066300 0.857308 0.818958 Al\n0.569202 0.873435 0.682994 Ga\n0.943568 0.122189 0.184110 Ga\n0.874369 0.517056 0.368518 Cu\n0.592066 0.548627 0.845390 Cu\n0.112346 0.538686 0.644303 Cu\n0.327971 0.481749 0.173769 Cu\n0.591943 0.281539 0.606807 As\n0.921568 0.721393 0.100656 As\n0.431536 0.730075 0.400290 As\n0.100564 0.270574 0.887025 As\n0.644387 0.117575 0.709499 O\n0.850990 0.881373 0.200017 O\n0.374069 0.895047 0.300718 O\n0.135046 0.091068 0.798667 O\n0.846645 0.392320 0.538683 O\n0.675296 0.596099 0.032648 O\n0.172243 0.627960 0.466428 O\n0.356227 0.355610 0.966491 O\n0.694875 0.219814 0.237357 O\n0.775567 0.776645 0.780665 O\n0.271681 0.771645 0.727902 O\n0.233430 0.217006 0.229775 O\n0.453117 0.426594 0.688702 O\n0.022727 0.563867 0.190354 O\n0.550768 0.574666 0.314499 O\n0.990738 0.432263 0.812142 O\n0.417798 0.183135 0.484659 O\n0.113046 0.818655 0.986801 O\n0.633238 0.822127 0.511982 O\n0.894922 0.201067 0.009661 O\n",
"nsites": 33,
"nelements": 6,
"elements": [
"Mg",
"Al",
"Ga",
"Cu",
"As",
"O"
],
"chemical_system": "Al-As-Cu-Ga-Mg-O",
"density": 3.9013437888495677,
"density_atomic": 0.07102749329972377,
"volume": 464.6088221182985,
"volume_molar": 8.47860522767938,
"formula_full": "Mg1 Al2 Ga2 Cu4 As4 O20",
"formula_reduced": "MgAl2Ga2Cu4(AsO5)4",
"formula_anonymous": "AB2C2D4E4F20",
"energy": -211.66003874,
"energy_per_atom": -6.413940567878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.92003874,
"band_gap": 0.0176999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.767000Z",
"spacegroup": 1
},
{
"id": "mp-1234260",
"created_at": "2022-09-04T14:39:33.344922Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.606677 -0.145588 -0.180417\n4.398698 -7.585270 -0.004530\n4.463541 -2.506291 -7.156266\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.254734 0.628456 0.244791 Mg\n0.045705 0.652017 0.655571 Mn\n0.458994 0.860065 0.838925 Mn\n0.936621 0.351164 0.351732 Mn\n0.566333 0.137165 0.151206 V\n0.996238 0.007032 0.992676 Cr\n0.504591 0.495537 0.504670 Cr\n0.254952 0.239981 0.549025 P\n0.249577 0.954516 0.248884 P\n0.239861 0.540386 0.960099 P\n0.724650 0.448883 0.069188 P\n0.756099 0.060347 0.747571 P\n0.777344 0.741503 0.426077 P\n0.063545 0.104853 0.322229 O\n0.051148 0.495737 0.096330 O\n0.081284 0.321450 0.495049 O\n0.211723 0.102653 0.756309 O\n0.440956 0.142305 0.411042 O\n0.298462 0.407989 0.529848 O\n0.212857 0.925486 0.106666 O\n0.289433 0.744956 0.392340 O\n0.525592 0.592244 0.055008 O\n0.295002 0.555643 0.754348 O\n0.767014 0.245910 0.078386 O\n0.569422 0.029061 0.818305 O\n0.431677 0.996362 0.174925 O\n0.199229 0.735784 0.970242 O\n0.702110 0.425683 0.267686 O\n0.402491 0.392793 0.034580 O\n0.727848 0.262747 0.590527 O\n0.778950 0.086653 0.900333 O\n0.732689 0.591381 0.419082 O\n0.619185 0.796517 0.597612 O\n0.787709 0.901967 0.230002 O\n0.980498 0.675346 0.427683 O\n0.888731 0.510505 0.902208 O\n0.942365 0.910354 0.678844 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.3105590417165884,
"density_atomic": 0.08071686999888757,
"volume": 458.39240298230015,
"volume_molar": 7.46082047047042,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.60612912,
"energy_per_atom": -8.17854403027027,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.41612912,
"band_gap": 0.5122,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.237000Z",
"spacegroup": 1
}
]
}