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{
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{
"id": "mp-1041570",
"created_at": "2022-09-04T14:46:58.690093Z",
"structure_string": "Ca2 Ti4 O8\n1.0\n-3.075400 3.172512 4.445511\n3.075400 -3.172512 4.445511\n3.075400 3.172512 -4.445511\nCa Ti O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.368239 0.118239 0.250000 Ti\n0.631761 0.881761 0.750000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.768791 0.762445 0.006346 O\n0.256098 0.762445 0.493654 O\n0.763171 0.780353 0.517182 O\n0.231209 0.237555 0.993654 O\n0.236829 0.754011 0.017182 O\n0.743902 0.237555 0.506346 O\n0.763171 0.245989 0.982818 O\n0.236829 0.219647 0.482818 O\n",
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"spacegroup": 74
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{
"id": "mp-1176324",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.898156 5.151391 0.000000\n-2.898156 5.151391 0.000000\n0.000000 3.647801 9.619220\nLi Mn Co O\n9 2 5 16\ndirect\n0.756846 0.756846 0.735818 Li\n0.742082 0.742082 0.263424 Li\n0.256407 0.744673 0.729707 Li\n0.255327 0.743593 0.270293 Li\n0.744673 0.256407 0.729707 Li\n0.743593 0.255327 0.270293 Li\n0.257918 0.257918 0.736576 Li\n0.243154 0.243154 0.264182 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.856120 0.856120 0.885122 O\n0.883008 0.883008 0.384866 O\n0.360499 0.891874 0.894098 O\n0.351712 0.886507 0.388940 O\n0.891874 0.360499 0.894098 O\n0.886507 0.351712 0.388940 O\n0.361440 0.361440 0.885693 O\n0.362961 0.362961 0.382428 O\n0.637039 0.637039 0.617572 O\n0.638560 0.638560 0.114307 O\n0.113493 0.648288 0.611060 O\n0.108126 0.639501 0.105902 O\n0.648288 0.113493 0.611060 O\n0.639501 0.108126 0.105902 O\n0.116992 0.116992 0.615134 O\n0.143880 0.143880 0.114878 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density_atomic": 0.11141248256227235,
"volume": 287.2209582271365,
"volume_molar": 5.405265748955926,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.25378121,
"energy_per_atom": -6.4766806628125,
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"updated_at": "2021-11-28T01:37:45.558000Z",
"spacegroup": 12
},
{
"id": "mp-1219781",
"created_at": "2022-09-04T14:46:58.939956Z",
"structure_string": "Rb4 Mo2 O4 F8\n1.0\n7.267907 3.050626 0.000000\n-7.267907 3.050626 0.000000\n0.000000 0.133319 7.250921\nRb Mo O F\n4 2 4 8\ndirect\n0.555898 0.444102 0.250000 Rb\n0.444102 0.555898 0.750000 Rb\n0.232786 0.767214 0.250000 Rb\n0.767214 0.232786 0.750000 Rb\n0.889996 0.110004 0.250000 Mo\n0.110004 0.889996 0.750000 Mo\n0.099100 0.331708 0.074120 O\n0.331708 0.099100 0.574120 O\n0.900900 0.668292 0.925880 O\n0.668292 0.900900 0.425880 O\n0.752506 0.247494 0.250000 F\n0.247494 0.752506 0.750000 F\n0.023761 0.976239 0.250000 F\n0.976239 0.023761 0.750000 F\n0.344768 0.114859 0.940133 F\n0.114859 0.344768 0.440133 F\n0.655232 0.885141 0.059867 F\n0.885141 0.655232 0.559867 F\n",
"nsites": 18,
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"elements": [
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"Mo",
"O",
"F"
],
"chemical_system": "F-Mo-O-Rb",
"density": 3.872005621861214,
"density_atomic": 0.05598233479838779,
"volume": 321.5299980757211,
"volume_molar": 10.757216149858454,
"formula_full": "Rb4 Mo2 O4 F8",
"formula_reduced": "Rb2Mo(OF2)2",
"formula_anonymous": "AB2C2D4",
"energy": -107.01203725,
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"updated_at": "2021-11-28T01:37:46.771000Z",
"spacegroup": 15
},
{
"id": "mp-1235167",
"created_at": "2022-09-04T14:46:58.661658Z",
"structure_string": "Li1 Y4 Bi4 O12\n1.0\n5.587021 0.006126 0.000004\n0.005105 5.931359 -0.000006\n0.000003 -0.000008 10.148532\nLi Y Bi O\n1 4 4 12\ndirect\n0.047318 0.634914 0.250000 Li\n0.052281 0.972220 0.750001 Y\n0.550370 0.515299 0.250000 Y\n0.433945 0.457720 0.750000 Y\n0.955760 0.071610 0.249999 Y\n0.931132 0.484792 0.558083 Bi\n0.476710 0.973551 0.473006 Bi\n0.476710 0.973551 0.026994 Bi\n0.931132 0.484792 0.941917 Bi\n0.707066 0.254600 0.390399 O\n0.231084 0.222042 0.606418 O\n0.798366 0.748749 0.113831 O\n0.243146 0.706975 0.891187 O\n0.243147 0.706974 0.608813 O\n0.798365 0.748749 0.386169 O\n0.231083 0.222041 0.893582 O\n0.707066 0.254600 0.109601 O\n0.192749 0.360868 0.250001 O\n0.761068 0.233448 0.750000 O\n0.312638 0.855587 0.250000 O\n0.773028 0.689838 0.750000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Y",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Y",
"density": 6.865562720847883,
"density_atomic": 0.06244274184063037,
"volume": 336.30810212654177,
"volume_molar": 9.644260617783285,
"formula_full": "Li1 Y4 Bi4 O12",
"formula_reduced": "LiY4(BiO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -156.56227432,
"energy_per_atom": -7.4553463961904765,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:43.798000Z",
"spacegroup": 6
},
{
"id": "mp-1520283",
"created_at": "2022-09-04T14:46:58.670884Z",
"structure_string": "K1 Sm1 Eu1 Sb1 O6\n1.0\n0.000000 -4.260573 -4.260573\n4.260573 -0.000000 -4.260573\n4.260573 -4.260573 0.000000\nK Sm Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 -0.000000 Sb\n0.765983 0.234017 0.234017 O\n0.234017 0.765983 0.765983 O\n0.765983 0.234017 0.765983 O\n0.234017 0.765983 0.234017 O\n0.765983 0.765983 0.234017 O\n0.234017 0.234017 0.765983 O\n",
"nsites": 10,
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"Sm",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-K-O-Sb-Sm",
"density": 6.002963315591658,
"density_atomic": 0.06464961930077483,
"volume": 154.6799518412655,
"volume_molar": 9.31504442738122,
"formula_full": "K1 Sm1 Eu1 Sb1 O6",
"formula_reduced": "KSmEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -76.23357642,
"energy_per_atom": -7.623357642,
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"updated_at": "2021-11-28T01:37:46.126000Z",
"spacegroup": 216
},
{
"id": "mp-1221570",
"created_at": "2022-09-04T14:46:58.695631Z",
"structure_string": "Mn1 Zn3\n1.0\n8.959459 -1.368140 0.000000\n8.959459 1.368140 0.000000\n8.750540 0.000000 2.360461\nMn Zn\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.253152 0.253152 0.253152 Zn\n0.500000 0.500000 0.500000 Zn\n0.746848 0.746848 0.746848 Zn\n",
"nsites": 4,
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"elements": [
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"Zn"
],
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"density": 7.20724264300139,
"density_atomic": 0.06912272319203966,
"volume": 57.86809048143303,
"volume_molar": 8.712244659790148,
"formula_full": "Mn1 Zn3",
"formula_reduced": "MnZn3",
"formula_anonymous": "AB3",
"energy": -12.63012437,
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"updated_at": "2021-11-28T01:37:45.146000Z",
"spacegroup": 166
},
{
"id": "mp-1246093",
"created_at": "2022-09-04T14:46:58.699547Z",
"structure_string": "Na1 Ca1 La1 F6\n1.0\n0.000000 0.000000 -3.787766\n-3.084163 -5.341926 0.000000\n-3.084162 5.341926 0.000000\nNa Ca La F\n1 1 1 6\ndirect\n0.996003 0.000000 0.000000 Na\n0.743015 0.333333 0.666667 Ca\n0.257701 0.666667 0.333333 La\n0.246099 0.082969 0.387440 F\n0.246099 0.612560 0.695530 F\n0.246099 0.304470 0.917031 F\n0.754995 0.919110 0.611121 F\n0.754995 0.388879 0.307989 F\n0.754995 0.692011 0.080890 F\n",
"nsites": 9,
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"elements": [
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"La",
"F"
],
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"density": 4.203760589180665,
"density_atomic": 0.0721097936007211,
"volume": 124.80967633653023,
"volume_molar": 8.35134932342918,
"formula_full": "Na1 Ca1 La1 F6",
"formula_reduced": "NaCaLaF6",
"formula_anonymous": "ABCD6",
"energy": -56.29026,
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"spacegroup": 143
},
{
"id": "mp-777583",
"created_at": "2022-09-04T14:46:58.703048Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n5.228586 0.000000 0.000000\n0.112878 6.027507 0.000000\n0.231855 2.358650 16.026108\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.847977 0.063078 0.390611 Li\n0.152190 0.433925 0.109740 Li\n0.652554 0.187836 0.856958 Li\n0.347865 0.314655 0.640872 Li\n0.652196 0.686122 0.360186 Li\n0.347621 0.813415 0.141561 Li\n0.846561 0.567014 0.888877 Li\n0.150368 0.934487 0.610281 Li\n0.670042 0.274288 0.041097 Mn\n0.168881 0.519513 0.291328 Mn\n0.329659 0.724778 0.959497 Mn\n0.166277 0.028945 0.791722 Fe\n0.331179 0.222270 0.462357 Fe\n0.834294 0.475737 0.706868 Fe\n0.664014 0.775398 0.539387 Fe\n0.838398 0.972515 0.209246 Fe\n0.331107 0.036255 0.298021 B\n0.829722 0.287997 0.546392 B\n0.671194 0.462272 0.203291 B\n0.167660 0.215500 0.950934 B\n0.830341 0.785207 0.049050 B\n0.329127 0.539536 0.795902 B\n0.171835 0.712091 0.454271 B\n0.668889 0.962470 0.701944 B\n0.591770 0.012101 0.308840 O\n0.185519 0.165761 0.347199 O\n0.709118 0.175633 0.489060 O\n0.287336 0.329198 0.008096 O\n0.794280 0.077544 0.757833 O\n0.821337 0.327635 0.157172 O\n0.316500 0.082578 0.903105 O\n0.092532 0.264051 0.557819 O\n0.410399 0.485202 0.189307 O\n0.906993 0.236770 0.938442 O\n0.685831 0.419338 0.595404 O\n0.204158 0.423079 0.740221 O\n0.787306 0.580299 0.259903 O\n0.317083 0.579712 0.406580 O\n0.091276 0.764246 0.061723 O\n0.589602 0.514120 0.807806 O\n0.910440 0.736984 0.443193 O\n0.680949 0.917783 0.096635 O\n0.181608 0.672962 0.843513 O\n0.206694 0.925163 0.240517 O\n0.712503 0.670269 0.991800 O\n0.294260 0.826879 0.511312 O\n0.814837 0.829339 0.653713 O\n0.407722 0.988050 0.690409 O\n",
"nsites": 48,
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"elements": [
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],
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"volume": 505.0682219048059,
"volume_molar": 6.336649845236785,
"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -372.60667368,
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"updated_at": "2021-11-28T01:37:50.540000Z",
"spacegroup": 1
},
{
"id": "mp-1209508",
"created_at": "2022-09-04T14:46:58.738349Z",
"structure_string": "Rb4 Mo12 Cl28\n1.0\n7.573356 9.928609 0.000000\n-7.573356 9.928609 0.000000\n0.000000 4.140112 8.573012\nRb Mo Cl\n4 12 28\ndirect\n0.931632 0.068368 0.750000 Rb\n0.068368 0.931632 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.569278 0.013058 0.637080 Mo\n0.430722 0.986942 0.362920 Mo\n0.986942 0.430722 0.862920 Mo\n0.013058 0.569278 0.137080 Mo\n0.362681 0.982087 0.659091 Mo\n0.637319 0.017913 0.340909 Mo\n0.017913 0.637319 0.840909 Mo\n0.982086 0.362681 0.159091 Mo\n0.547823 0.841410 0.554550 Mo\n0.452177 0.158590 0.445450 Mo\n0.158590 0.452177 0.945450 Mo\n0.841410 0.547823 0.054550 Mo\n0.390745 0.145589 0.727856 Cl\n0.609255 0.854411 0.272144 Cl\n0.854411 0.609255 0.772144 Cl\n0.145589 0.390745 0.227856 Cl\n0.614241 0.627903 0.632654 Cl\n0.385759 0.372097 0.367346 Cl\n0.372097 0.385759 0.867346 Cl\n0.627903 0.614241 0.132654 Cl\n0.479905 0.844352 0.832783 Cl\n0.520095 0.155648 0.167217 Cl\n0.155648 0.520095 0.667217 Cl\n0.844352 0.479905 0.332783 Cl\n0.350812 0.818854 0.571515 Cl\n0.649188 0.181146 0.428485 Cl\n0.181146 0.649188 0.928485 Cl\n0.818854 0.350812 0.071515 Cl\n0.740948 0.878698 0.530019 Cl\n0.259052 0.121302 0.469981 Cl\n0.121302 0.259052 0.969981 Cl\n0.878698 0.740948 0.030019 Cl\n0.660660 0.030065 0.815889 Cl\n0.339340 0.969935 0.184111 Cl\n0.969935 0.339340 0.684111 Cl\n0.030065 0.660660 0.315889 Cl\n0.822073 0.039169 0.132650 Cl\n0.177927 0.960831 0.867350 Cl\n0.960831 0.177927 0.367350 Cl\n0.039169 0.822073 0.632650 Cl\n",
"nsites": 44,
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"elements": [
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],
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"density": 3.2017043307820554,
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"volume": 1289.2591058591445,
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"formula_full": "Rb4 Mo12 Cl28",
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"formula_anonymous": "AB3C7",
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},
{
"id": "mp-756540",
"created_at": "2022-09-04T14:46:58.740260Z",
"structure_string": "Li3 Ti4 Mn1 O12\n1.0\n5.033171 0.000000 0.000000\n-0.012144 5.456739 0.000000\n-0.006970 -0.773477 7.413584\nLi Ti Mn O\n3 4 1 12\ndirect\n0.499720 0.063671 0.209055 Li\n0.997391 0.578066 0.220743 Li\n0.498325 0.056446 0.719212 Li\n0.006689 0.008156 0.013299 Ti\n0.491753 0.480569 0.490071 Ti\n0.986928 0.012290 0.491887 Ti\n0.520217 0.492643 0.009836 Ti\n0.000610 0.609575 0.700550 Mn\n0.291490 0.768769 0.591172 O\n0.121824 0.960219 0.263307 O\n0.321130 0.152396 0.955862 O\n0.174275 0.304823 0.595454 O\n0.808373 0.281743 0.080551 O\n0.375461 0.468914 0.260355 O\n0.667495 0.467515 0.764024 O\n0.177905 0.639339 0.929171 O\n0.824628 0.651877 0.471284 O\n0.694655 0.774812 0.082047 O\n0.877729 0.936694 0.762898 O\n0.663402 0.150683 0.459619 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.745144307682676,
"density_atomic": 0.09822610331253702,
"volume": 203.6118641127782,
"volume_molar": 6.130896530465715,
"formula_full": "Li3 Ti4 Mn1 O12",
"formula_reduced": "Li3Ti4MnO12",
"formula_anonymous": "AB3C4D12",
"energy": -162.23798161000002,
"energy_per_atom": -8.1118990805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.32598161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.957000Z",
"spacegroup": 1
},
{
"id": "mp-1025361",
"created_at": "2022-09-04T14:46:58.743049Z",
"structure_string": "Gd2 Re2 Si2 C1\n1.0\n2.023084 5.488252 0.000000\n-2.023084 5.488252 0.000000\n0.000000 4.286764 5.562366\nGd Re Si C\n2 2 2 1\ndirect\n0.427979 0.427979 0.300607 Gd\n0.572021 0.572021 0.699393 Gd\n0.793121 0.793121 0.090474 Re\n0.206879 0.206879 0.909526 Re\n0.856469 0.856469 0.685828 Si\n0.143531 0.143531 0.314172 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Gd",
"Re",
"Si",
"C"
],
"chemical_system": "C-Gd-Re-Si",
"density": 10.151111017247938,
"density_atomic": 0.05667095390182424,
"volume": 123.52006659578514,
"volume_molar": 10.626503253205604,
"formula_full": "Gd2 Re2 Si2 C1",
"formula_reduced": "Gd2Re2Si2C",
"formula_anonymous": "AB2C2D2",
"energy": -77.21558335,
"energy_per_atom": -11.030797621428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.35758335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.04297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.507000Z",
"spacegroup": 12
},
{
"id": "mp-1323719",
"created_at": "2022-09-04T14:46:58.748957Z",
"structure_string": "Si4 Sb2 O12\n1.0\n4.649816 5.010370 0.000000\n-4.649816 5.010370 0.000000\n0.000000 1.891436 5.155779\nSi Sb O\n4 2 12\ndirect\n0.777819 0.618416 0.259911 Si\n0.381584 0.222181 0.240089 Si\n0.618416 0.777819 0.759911 Si\n0.222181 0.381584 0.740089 Si\n0.879238 0.120762 0.250000 Sb\n0.120762 0.879238 0.750000 Sb\n0.657831 0.633447 0.031363 O\n0.366553 0.342169 0.468637 O\n0.342169 0.366553 0.968637 O\n0.633447 0.657831 0.531363 O\n0.886091 0.397601 0.317178 O\n0.602399 0.113909 0.182822 O\n0.113909 0.602399 0.682822 O\n0.397601 0.886091 0.817178 O\n0.807675 0.947083 0.646599 O\n0.052917 0.192325 0.853401 O\n0.947083 0.807675 0.146599 O\n0.192325 0.052917 0.353401 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Si",
"Sb",
"O"
],
"chemical_system": "O-Sb-Si",
"density": 3.7869076451349954,
"density_atomic": 0.07492774290853592,
"volume": 240.23144567390142,
"volume_molar": 8.037264337925151,
"formula_full": "Si4 Sb2 O12",
"formula_reduced": "Si2SbO6",
"formula_anonymous": "AB2C6",
"energy": -136.79201321,
"energy_per_atom": -7.599556289444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.54801321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.852000Z",
"spacegroup": 15
}
]
}