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{
"id": "mp-1199396",
"created_at": "2022-09-04T14:48:28.821808Z",
"structure_string": "Cu8 H96 C24 S24 N48 Cl8\n1.0\n13.840143 0.000000 0.000000\n0.000000 13.840143 0.000000\n0.000000 -0.000000 13.984672\nCu H C S N Cl\n8 96 24 24 48 8\ndirect\n0.471384 0.152564 0.338697 Cu\n0.528616 0.847436 0.838697 Cu\n0.652564 0.028616 0.588697 Cu\n0.347436 0.971384 0.088697 Cu\n0.847436 0.528616 0.161303 Cu\n0.152564 0.471384 0.661303 Cu\n0.028616 0.652564 0.411303 Cu\n0.971384 0.347436 0.911303 Cu\n0.519747 0.456435 0.375872 H\n0.480253 0.543565 0.875872 H\n0.956435 0.980253 0.625872 H\n0.043565 0.019747 0.125872 H\n0.543565 0.480253 0.124128 H\n0.456435 0.519747 0.624128 H\n0.980253 0.956435 0.374128 H\n0.019747 0.043565 0.874128 H\n0.539116 0.335287 0.340423 H\n0.460884 0.664713 0.840423 H\n0.835287 0.960884 0.590423 H\n0.164713 0.039116 0.090423 H\n0.664713 0.460884 0.159577 H\n0.335287 0.539116 0.659577 H\n0.960884 0.835287 0.409577 H\n0.039116 0.164713 0.909577 H\n0.494619 0.827333 0.404615 H\n0.505381 0.172667 0.904615 H\n0.327333 0.005381 0.654615 H\n0.672667 0.994619 0.154615 H\n0.172667 0.505381 0.095385 H\n0.827333 0.494619 0.595385 H\n0.005381 0.327333 0.345385 H\n0.994619 0.672667 0.845385 H\n0.501413 0.954705 0.406823 H\n0.498587 0.045295 0.906823 H\n0.454705 0.998587 0.656823 H\n0.545295 0.001413 0.156823 H\n0.045295 0.498587 0.093177 H\n0.954705 0.501413 0.593177 H\n0.998587 0.454705 0.343177 H\n0.001413 0.545295 0.843177 H\n0.638730 0.269860 0.020114 H\n0.361270 0.730140 0.520114 H\n0.769860 0.861270 0.270114 H\n0.230140 0.138730 0.770114 H\n0.730140 0.361270 0.479886 H\n0.269860 0.638730 0.979886 H\n0.861270 0.769860 0.729886 H\n0.138730 0.230140 0.229886 H\n0.718748 0.211269 0.098998 H\n0.281252 0.788731 0.598998 H\n0.711269 0.781252 0.348998 H\n0.288731 0.218748 0.848998 H\n0.788731 0.281252 0.401002 H\n0.211269 0.718748 0.901002 H\n0.781252 0.711269 0.651002 H\n0.218748 0.288731 0.151002 H\n0.412639 0.748968 0.292511 H\n0.587361 0.251032 0.792511 H\n0.248968 0.087361 0.542511 H\n0.751032 0.912639 0.042511 H\n0.251032 0.587361 0.207489 H\n0.748968 0.412639 0.707489 H\n0.087361 0.248968 0.457489 H\n0.912639 0.751032 0.957489 H\n0.349952 0.813312 0.201042 H\n0.650048 0.186688 0.701042 H\n0.313312 0.150048 0.451042 H\n0.686688 0.849952 0.951042 H\n0.186688 0.650048 0.298958 H\n0.813312 0.349952 0.798958 H\n0.150048 0.313312 0.548958 H\n0.849952 0.686688 0.048958 H\n0.485135 0.299923 0.064066 H\n0.514865 0.700077 0.564066 H\n0.799923 0.014865 0.314066 H\n0.200077 0.985135 0.814066 H\n0.700077 0.514865 0.435934 H\n0.299923 0.485135 0.935934 H\n0.014865 0.799923 0.685934 H\n0.985135 0.200077 0.185934 H\n0.443446 0.268326 0.180428 H\n0.556554 0.731674 0.680428 H\n0.768326 0.056554 0.430428 H\n0.231674 0.943446 0.930428 H\n0.731674 0.556554 0.319572 H\n0.268326 0.443446 0.819572 H\n0.056554 0.768326 0.569572 H\n0.943446 0.231674 0.069572 H\n0.369035 0.515151 0.396807 H\n0.630965 0.484849 0.896807 H\n0.015151 0.130965 0.646807 H\n0.984849 0.869035 0.146807 H\n0.484849 0.630965 0.103193 H\n0.515151 0.369035 0.603193 H\n0.130965 0.015151 0.353193 H\n0.869035 0.984849 0.853193 H\n0.268352 0.438215 0.386099 H\n0.731648 0.561785 0.886099 H\n0.938215 0.231648 0.636099 H\n0.061784 0.768352 0.136099 H\n0.561785 0.731648 0.113901 H\n0.438215 0.268352 0.613901 H\n0.231648 0.938215 0.363901 H\n0.768352 0.061784 0.863901 H\n0.583839 0.234116 0.152252 C\n0.416161 0.765884 0.652252 C\n0.734116 0.916161 0.402252 C\n0.265884 0.083839 0.902252 C\n0.765884 0.416161 0.347748 C\n0.234116 0.583839 0.847748 C\n0.916161 0.734116 0.597748 C\n0.083839 0.265884 0.097748 C\n0.425745 0.895969 0.294993 C\n0.574255 0.104031 0.794993 C\n0.395969 0.074255 0.544993 C\n0.604031 0.925745 0.044993 C\n0.104031 0.574255 0.205007 C\n0.895969 0.425745 0.705007 C\n0.074255 0.395969 0.455007 C\n0.925745 0.604031 0.955007 C\n0.398011 0.374273 0.358726 C\n0.601989 0.625727 0.858726 C\n0.874273 0.101989 0.608726 C\n0.125727 0.898011 0.108726 C\n0.625727 0.601989 0.141274 C\n0.374273 0.398011 0.641274 C\n0.101989 0.874273 0.391274 C\n0.898011 0.125727 0.891274 C\n0.395826 0.006002 0.243110 S\n0.604174 0.993998 0.743110 S\n0.506002 0.104174 0.493110 S\n0.493998 0.895826 0.993110 S\n0.993998 0.604174 0.256890 S\n0.006002 0.395826 0.756890 S\n0.104174 0.506002 0.506890 S\n0.895826 0.493998 0.006890 S\n0.348135 0.264378 0.326249 S\n0.651865 0.735622 0.826249 S\n0.764378 0.151865 0.576249 S\n0.235622 0.848135 0.076249 S\n0.735622 0.651865 0.173751 S\n0.264378 0.348135 0.673751 S\n0.151865 0.764378 0.423751 S\n0.848135 0.235622 0.923751 S\n0.610863 0.183497 0.261475 S\n0.389137 0.816503 0.761475 S\n0.683497 0.889137 0.511475 S\n0.316503 0.110863 0.011475 S\n0.816503 0.389137 0.238525 S\n0.183497 0.610863 0.738525 S\n0.889137 0.683497 0.488525 S\n0.110863 0.316503 0.988525 S\n0.493244 0.389878 0.358921 N\n0.506756 0.610122 0.858921 N\n0.889878 0.006756 0.608921 N\n0.110122 0.993244 0.108921 N\n0.610122 0.506756 0.141079 N\n0.389878 0.493244 0.641079 N\n0.006756 0.889878 0.391079 N\n0.993244 0.110122 0.891079 N\n0.477630 0.892748 0.375037 N\n0.522370 0.107252 0.875037 N\n0.392748 0.022370 0.625037 N\n0.607252 0.977630 0.125037 N\n0.107252 0.522370 0.124963 N\n0.892748 0.477630 0.624963 N\n0.022370 0.392748 0.374963 N\n0.977630 0.607252 0.874963 N\n0.652056 0.237399 0.084583 N\n0.347944 0.762601 0.584583 N\n0.737399 0.847944 0.334583 N\n0.262601 0.152056 0.834583 N\n0.762601 0.347944 0.415417 N\n0.237399 0.652056 0.915417 N\n0.847944 0.737399 0.665417 N\n0.152056 0.262601 0.165417 N\n0.398102 0.812186 0.256178 N\n0.601898 0.187814 0.756178 N\n0.312186 0.101898 0.506178 N\n0.687814 0.898102 0.006178 N\n0.187814 0.601898 0.243822 N\n0.812186 0.398102 0.743822 N\n0.101898 0.312186 0.493822 N\n0.898102 0.687814 0.993822 N\n0.497537 0.272054 0.130801 N\n0.502463 0.727946 0.630801 N\n0.772054 0.002463 0.380801 N\n0.227946 0.997537 0.880801 N\n0.727946 0.502463 0.369199 N\n0.272054 0.497537 0.869199 N\n0.002463 0.772054 0.619199 N\n0.997537 0.227946 0.119199 N\n0.340606 0.447810 0.382976 N\n0.659394 0.552190 0.882976 N\n0.947810 0.159394 0.632976 N\n0.052190 0.840606 0.132976 N\n0.552190 0.659394 0.117024 N\n0.447810 0.340606 0.617024 N\n0.159394 0.947810 0.367024 N\n0.840606 0.052190 0.867024 N\n0.531841 0.350033 0.910534 Cl\n0.468159 0.649967 0.410534 Cl\n0.850033 0.968159 0.160534 Cl\n0.149967 0.031841 0.660534 Cl\n0.649967 0.468159 0.589466 Cl\n0.350033 0.531841 0.089466 Cl\n0.968159 0.850033 0.839466 Cl\n0.031841 0.149967 0.339466 Cl\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-S",
"density": 1.6234291994726844,
"density_atomic": 0.07764793231659214,
"volume": 2678.7577440172695,
"volume_molar": 7.755700094428868,
"formula_full": "Cu8 H96 C24 S24 N48 Cl8",
"formula_reduced": "CuH12C3S3N6Cl",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1185.52114635,
"energy_per_atom": -5.699620895913461,
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"energy_uncorrected": -1151.20914635,
"band_gap": 2.7636000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.216000Z",
"spacegroup": 96
},
{
"id": "mp-1204444",
"created_at": "2022-09-04T14:41:23.888385Z",
"structure_string": "Ba40 Cr24 F144\n1.0\n0.000000 -0.000000 -15.647337\n-10.477047 10.477047 -7.823668\n10.477047 10.477047 -7.823668\nBa Cr F\n40 24 144\ndirect\n0.018407 0.244167 0.726615 Ba\n0.489190 0.255833 0.773385 Ba\n0.245023 0.273385 0.744167 Ba\n0.762575 0.226615 0.755833 Ba\n0.981593 0.755833 0.273385 Ba\n0.510810 0.744167 0.226615 Ba\n0.754977 0.726615 0.255833 Ba\n0.237425 0.773385 0.244167 Ba\n0.490820 0.546263 0.677242 Ba\n0.214325 0.953737 0.822758 Ba\n0.668063 0.322758 0.046263 Ba\n0.537083 0.177242 0.453737 Ba\n0.509180 0.453737 0.322758 Ba\n0.785675 0.046263 0.177242 Ba\n0.331937 0.677242 0.953737 Ba\n0.462917 0.822758 0.546263 Ba\n0.008084 0.531721 0.691532 Ba\n0.731337 0.968279 0.808468 Ba\n0.199616 0.308468 0.031721 Ba\n0.039805 0.191532 0.468279 Ba\n0.991916 0.468279 0.308468 Ba\n0.268663 0.031721 0.191532 Ba\n0.800384 0.691532 0.968279 Ba\n0.960195 0.808468 0.531721 Ba\n0.725290 0.322550 0.471343 Ba\n0.019183 0.177450 0.028657 Ba\n0.696633 0.528657 0.822550 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Cr\n0.771481 0.102175 0.582022 Cr\n0.146497 0.582022 0.397825 Cr\n0.626343 0.917978 0.102175 Cr\n0.044321 0.602175 0.082022 Cr\n0.228519 0.897825 0.417978 Cr\n0.118824 0.353121 0.657591 F\n0.629535 0.146879 0.842409 F\n0.276414 0.342409 0.853121 F\n0.971945 0.157591 0.646879 F\n0.881176 0.646879 0.342409 F\n0.370465 0.853121 0.157591 F\n0.723586 0.657591 0.146879 F\n0.028055 0.842409 0.353121 F\n0.687124 0.328864 0.187919 F\n0.703907 0.171136 0.312081 F\n0.375043 0.812081 0.828864 F\n0.515988 0.687919 0.671136 F\n0.312876 0.671136 0.812081 F\n0.296093 0.828864 0.687919 F\n0.624957 0.187919 0.171136 F\n0.484012 0.312081 0.328864 F\n0.706564 0.394049 0.317121 F\n0.917734 0.105951 0.182879 F\n0.523685 0.682879 0.894049 F\n0.600612 0.817121 0.605951 F\n0.293436 0.605951 0.682879 F\n0.082266 0.894049 0.817121 F\n0.476315 0.317121 0.105951 F\n0.399388 0.182879 0.394049 F\n0.856567 0.208777 0.332452 F\n0.897796 0.291223 0.167548 F\n0.689019 0.667548 0.708777 F\n0.565344 0.832452 0.791223 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F\n0.163788 0.936867 0.331600 F\n0.827878 0.328790 0.568784 F\n0.225452 0.171210 0.931216 F\n0.896662 0.431216 0.828790 F\n0.656668 0.068784 0.671210 F\n0.172122 0.671210 0.431216 F\n0.774548 0.828790 0.068784 F\n0.103338 0.568784 0.171210 F\n0.343332 0.931216 0.328790 F\n0.880503 0.501691 0.642613 F\n0.524806 0.998309 0.857387 F\n0.023115 0.357387 0.001691 F\n0.882194 0.142613 0.498309 F\n0.119497 0.498309 0.357387 F\n0.475194 0.001691 0.142613 F\n0.976885 0.642613 0.998309 F\n0.117806 0.857387 0.501691 F\n",
"nsites": 208,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"F"
],
"chemical_system": "Ba-Cr-F",
"density": 4.581003265354258,
"density_atomic": 0.060550135426642095,
"volume": 3435.1698560938294,
"volume_molar": 9.945709811493261,
"formula_full": "Ba40 Cr24 F144",
"formula_reduced": "Ba5Cr3F18",
"formula_anonymous": "A3B5C18",
"energy": -1351.90093061,
"energy_per_atom": -6.499523704855769,
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"energy_uncorrected": -1237.39693061,
"band_gap": 1.4566,
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"total_magnetization": 80.0000227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.562000Z",
"spacegroup": 88
},
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},
{
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},
{
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{
"id": "mp-15380",
"created_at": "2022-09-04T14:41:26.862477Z",
"structure_string": "Sb36 Se16 F156\n1.0\n13.739167 0.000000 0.000000\n0.000000 15.970288 -0.618092\n0.000000 0.018832 17.443680\nF Se Sb\n156 16 36\ndirect\n0.478813 0.932883 0.969387 F\n0.978813 0.067117 0.530613 F\n0.521187 0.067117 0.030613 F\n0.021187 0.932883 0.469387 F\n0.671385 0.991386 0.949386 F\n0.171385 0.008614 0.550614 F\n0.328615 0.008614 0.050614 F\n0.828615 0.991386 0.449386 F\n0.517931 0.565532 0.969859 F\n0.017931 0.434468 0.530141 F\n0.482069 0.434468 0.030141 F\n0.982069 0.565532 0.469859 F\n0.321866 0.505618 0.966079 F\n0.821866 0.494382 0.533921 F\n0.678134 0.494382 0.033921 F\n0.178134 0.505618 0.466079 F\n0.564156 0.909872 0.832937 F\n0.064156 0.090128 0.667063 F\n0.435844 0.090128 0.167063 F\n0.935844 0.909872 0.332937 F\n0.555936 0.823842 0.693328 F\n0.055936 0.176158 0.806672 F\n0.444064 0.176158 0.306672 F\n0.944064 0.823842 0.193328 F\n0.490651 0.748734 0.822713 F\n0.990651 0.251266 0.677287 F\n0.509349 0.251266 0.177287 F\n0.009349 0.748734 0.322713 F\n0.409036 0.589190 0.844449 F\n0.909036 0.410810 0.655551 F\n0.590964 0.410810 0.155551 F\n0.090964 0.589190 0.344449 F\n0.416702 0.653459 0.699946 F\n0.916702 0.346541 0.800054 F\n0.583298 0.346541 0.300054 F\n0.083298 0.653459 0.199946 F\n0.240854 0.581549 0.756732 F\n0.740854 0.418451 0.743268 F\n0.759146 0.418451 0.243268 F\n0.259146 0.581549 0.256732 F\n0.134057 0.354949 0.753830 F\n0.634057 0.645051 0.746170 F\n0.865943 0.645051 0.246170 F\n0.365943 0.354949 0.253830 F\n0.301244 0.432195 0.808670 F\n0.801244 0.567805 0.691330 F\n0.698756 0.567805 0.191330 F\n0.198756 0.432195 0.308670 F\n0.075763 0.507980 0.702281 F\n0.575763 0.492020 0.797719 F\n0.924237 0.492020 0.297719 F\n0.424237 0.507980 0.202281 F\n0.249789 0.443756 0.660075 F\n0.749789 0.556244 0.839925 F\n0.750211 0.556244 0.339925 F\n0.250211 0.443756 0.160075 F\n0.125232 0.492681 0.851225 F\n0.625232 0.507319 0.648775 F\n0.874768 0.507319 0.148775 F\n0.374768 0.492681 0.351225 F\n0.733954 0.916119 0.748273 F\n0.233954 0.083881 0.751727 F\n0.266046 0.083881 0.251727 F\n0.766046 0.916119 0.248273 F\n0.816658 0.143605 0.715082 F\n0.316658 0.856395 0.784918 F\n0.183342 0.856395 0.284918 F\n0.683342 0.143605 0.215082 F\n0.856930 0.028389 0.820594 F\n0.356930 0.971611 0.679406 F\n0.143070 0.971611 0.179406 F\n0.643070 0.028389 0.320594 F\n0.691195 0.032468 0.644521 F\n0.191195 0.967532 0.855479 F\n0.308805 0.967532 0.355479 F\n0.808805 0.032468 0.144521 F\n0.670081 0.067614 0.797980 F\n0.170081 0.932386 0.702020 F\n0.329919 0.932386 0.202020 F\n0.829919 0.067614 0.297980 F\n0.879685 0.989200 0.669126 F\n0.379685 0.010800 0.830874 F\n0.120315 0.010800 0.330874 F\n0.620315 0.989200 0.169126 F\n0.684149 0.276597 0.048010 F\n0.184149 0.723403 0.451990 F\n0.315851 0.723403 0.951990 F\n0.815851 0.276597 0.548010 F\n0.734552 0.257012 0.831297 F\n0.234552 0.742988 0.668703 F\n0.265448 0.742988 0.168703 F\n0.765448 0.257012 0.331297 F\n0.796372 0.361976 0.948133 F\n0.296372 0.638024 0.551867 F\n0.203628 0.638024 0.051867 F\n0.703628 0.361976 0.448133 F\n0.621757 0.171187 0.932354 F\n0.121757 0.828813 0.567646 F\n0.378243 0.828813 0.067646 F\n0.878243 0.171187 0.432354 F\n0.815565 0.193201 0.957470 F\n0.315565 0.806799 0.542530 F\n0.184435 0.806799 0.042530 F\n0.684435 0.193201 0.457470 F\n0.602707 0.339867 0.920540 F\n0.102707 0.660133 0.579460 F\n0.397293 0.660133 0.079460 F\n0.897293 0.339867 0.420540 F\n0.184386 0.310127 0.981115 F\n0.684386 0.689873 0.518885 F\n0.815614 0.689873 0.018885 F\n0.315614 0.310127 0.481115 F\n0.393090 0.162790 0.925719 F\n0.893090 0.837210 0.574281 F\n0.606910 0.837210 0.074281 F\n0.106910 0.162790 0.425719 F\n0.373406 0.331208 0.941112 F\n0.873406 0.668792 0.558888 F\n0.626594 0.668792 0.058888 F\n0.126594 0.331208 0.441112 F\n0.201601 0.140301 0.962737 F\n0.701601 0.859699 0.537263 F\n0.798399 0.859699 0.037263 F\n0.298399 0.140301 0.462737 F\n0.250730 0.240900 0.847128 F\n0.750730 0.759100 0.652872 F\n0.749270 0.759100 0.152872 F\n0.249270 0.240900 0.347128 F\n0.326023 0.230414 0.058415 F\n0.826023 0.769586 0.441585 F\n0.673977 0.769586 0.941585 F\n0.173977 0.230414 0.558415 F\n0.990335 0.827785 0.901177 F\n0.490335 0.172215 0.598823 F\n0.009665 0.172215 0.098823 F\n0.509665 0.827785 0.401177 F\n0.966002 0.684811 0.720970 F\n0.466002 0.315189 0.779030 F\n0.033998 0.315189 0.279030 F\n0.533998 0.684811 0.220970 F\n0.113944 0.731746 0.817308 F\n0.613944 0.268254 0.682692 F\n0.886056 0.268254 0.182692 F\n0.386056 0.731746 0.317308 F\n0.840205 0.779627 0.810275 F\n0.340205 0.220373 0.689725 F\n0.159795 0.220373 0.189725 F\n0.659795 0.779627 0.310275 F\n0.950011 0.663728 0.873836 F\n0.450011 0.336272 0.626164 F\n0.049989 0.336272 0.126164 F\n0.549989 0.663728 0.373836 F\n0.000763 0.851840 0.746986 F\n0.500763 0.148160 0.753014 F\n0.999237 0.148160 0.253014 F\n0.499237 0.851840 0.246986 F\n0.613569 0.987866 0.473511 Se\n0.113569 0.012134 0.026489 Se\n0.386431 0.012134 0.526489 Se\n0.886431 0.987866 0.973511 Se\n0.515537 0.930519 0.565574 Se\n0.015537 0.069481 0.934426 Se\n0.484463 0.069481 0.434426 Se\n0.984463 0.930519 0.065574 Se\n0.595515 0.514263 0.445106 Se\n0.095515 0.485737 0.054894 Se\n0.404485 0.485737 0.554894 Se\n0.904485 0.514263 0.945106 Se\n0.467764 0.596968 0.489268 Se\n0.967764 0.403032 0.010732 Se\n0.532236 0.403032 0.510732 Se\n0.032236 0.596968 0.989268 Se\n0.548409 0.030831 0.910898 Sb\n0.048409 0.969169 0.589102 Sb\n0.451591 0.969169 0.089102 Sb\n0.951591 0.030831 0.410898 Sb\n0.437751 0.465012 0.915855 Sb\n0.937751 0.534988 0.584145 Sb\n0.562249 0.534988 0.084145 Sb\n0.062249 0.465012 0.415855 Sb\n0.623801 0.802787 0.787468 Sb\n0.123801 0.197213 0.712532 Sb\n0.376199 0.197213 0.212532 Sb\n0.876199 0.802787 0.287468 Sb\n0.352372 0.688002 0.793628 Sb\n0.852372 0.311998 0.706372 Sb\n0.647628 0.311998 0.206372 Sb\n0.147628 0.688002 0.293628 Sb\n0.186473 0.467297 0.755480 Sb\n0.686473 0.532703 0.744520 Sb\n0.813527 0.532703 0.244520 Sb\n0.313527 0.467297 0.255480 Sb\n0.774652 0.031163 0.731496 Sb\n0.274652 0.968837 0.768504 Sb\n0.225348 0.968837 0.268504 Sb\n0.725348 0.031163 0.231496 Sb\n0.709393 0.267114 0.939422 Sb\n0.209393 0.732886 0.560578 Sb\n0.290607 0.732886 0.060578 Sb\n0.790607 0.267114 0.439422 Sb\n0.287097 0.235157 0.952535 Sb\n0.787097 0.764843 0.547465 Sb\n0.712903 0.764843 0.047465 Sb\n0.212903 0.235157 0.452535 Sb\n0.978113 0.758256 0.809343 Sb\n0.478113 0.241744 0.690657 Sb\n0.021887 0.241744 0.190657 Sb\n0.521887 0.758256 0.309343 Sb\n",
"nsites": 208,
"nelements": 3,
"elements": [
"F",
"Se",
"Sb"
],
"chemical_system": "F-Sb-Se",
"density": 3.735481531083782,
"density_atomic": 0.05434178848519922,
"volume": 3827.6252180520673,
"volume_molar": 11.08197011520925,
"formula_full": "Sb36 Se16 F156",
"formula_reduced": "Sb9Se4F39",
"formula_anonymous": "A4B9C39",
"energy": -1024.93168621,
"energy_per_atom": -4.927556183701923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -945.3076862100002,
"band_gap": 1.9267,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.841000Z",
"spacegroup": 14
},
{
"id": "mp-1204230",
"created_at": "2022-09-04T14:39:48.728886Z",
"structure_string": "Sr64 Ga32 O112\n1.0\n13.180000 0.000000 -0.157675\n0.000000 15.929532 0.000000\n-0.011654 0.000000 16.000319\nSr Ga O\n64 32 112\ndirect\n0.430606 0.128934 0.329416 Sr\n0.430606 0.871066 0.829416 Sr\n0.446741 0.126888 0.083695 Sr\n0.446741 0.873112 0.583695 Sr\n0.599719 0.988087 0.218245 Sr\n0.599719 0.011913 0.718245 Sr\n0.749331 0.115270 0.082694 Sr\n0.749331 0.884730 0.582694 Sr\n0.758189 0.357495 0.054112 Sr\n0.758189 0.642505 0.554112 Sr\n0.141668 0.109087 0.081145 Sr\n0.141668 0.890913 0.581145 Sr\n0.443186 0.370448 0.332904 Sr\n0.443186 0.629552 0.832904 Sr\n0.102355 0.122928 0.332100 Sr\n0.102355 0.877072 0.832100 Sr\n0.432111 0.384368 0.819853 Sr\n0.432111 0.615632 0.319853 Sr\n0.592646 0.479048 0.202603 Sr\n0.592646 0.520952 0.702603 Sr\n0.084438 0.348821 0.324737 Sr\n0.084438 0.651179 0.824737 Sr\n0.770926 0.620963 0.085923 Sr\n0.770926 0.379037 0.585923 Sr\n0.777932 0.336678 0.333548 Sr\n0.777932 0.663322 0.833548 Sr\n0.937819 0.497390 0.954597 Sr\n0.937819 0.502610 0.454597 Sr\n0.755408 0.402141 0.821788 Sr\n0.755408 0.597859 0.321788 Sr\n0.258590 0.252249 0.942882 Sr\n0.258590 0.747751 0.442882 Sr\n0.749923 0.172505 0.858352 Sr\n0.749923 0.827495 0.358352 Sr\n0.131993 0.370991 0.096773 Sr\n0.131993 0.629009 0.596773 Sr\n0.942651 0.233972 0.153025 Sr\n0.942651 0.766028 0.653025 Sr\n0.947173 0.256927 0.726636 Sr\n0.947173 0.743073 0.226636 Sr\n0.453340 0.869553 0.073309 Sr\n0.453340 0.130447 0.573309 Sr\n0.461041 0.625591 0.075401 Sr\n0.461041 0.374409 0.575401 Sr\n0.089340 0.366789 0.569543 Sr\n0.089340 0.633211 0.069543 Sr\n0.286713 0.252751 0.462039 Sr\n0.286713 0.747249 0.962039 Sr\n0.773240 0.880869 0.059959 Sr\n0.773240 0.119131 0.559959 Sr\n0.114496 0.103651 0.785589 Sr\n0.114496 0.896349 0.285589 Sr\n0.097630 0.432052 0.807531 Sr\n0.097630 0.567948 0.307531 Sr\n0.088206 0.879683 0.063548 Sr\n0.088206 0.120317 0.563548 Sr\n0.429451 0.125349 0.835818 Sr\n0.429451 0.874651 0.335818 Sr\n0.808278 0.888761 0.827225 Sr\n0.808278 0.111239 0.327225 Sr\n0.418469 0.383544 0.058772 Sr\n0.418469 0.616456 0.558772 Sr\n0.943815 0.037732 0.943500 Sr\n0.943815 0.962268 0.443500 Sr\n0.620846 0.245812 0.194052 Ga\n0.620846 0.754188 0.694052 Ga\n0.617432 0.017901 0.951389 Ga\n0.617432 0.982099 0.451389 Ga\n0.575496 0.254109 0.967603 Ga\n0.575496 0.745891 0.467603 Ga\n0.253854 0.265126 0.698289 Ga\n0.253854 0.734874 0.198289 Ga\n0.261142 0.000100 0.441413 Ga\n0.261142 -0.000100 0.941413 Ga\n0.963297 0.255414 0.940790 Ga\n0.963297 0.744586 0.440790 Ga\n0.250198 0.512417 0.962964 Ga\n0.250198 0.487583 0.462964 Ga\n0.274803 0.506707 0.192349 Ga\n0.274803 0.493293 0.692349 Ga\n0.912127 0.479626 0.193891 Ga\n0.912127 0.520374 0.693891 Ga\n0.919790 0.995904 0.189052 Ga\n0.919790 0.004096 0.689052 Ga\n0.611370 0.251663 0.466734 Ga\n0.611370 0.748337 0.966734 Ga\n0.261634 0.234830 0.204738 Ga\n0.261634 0.765170 0.704738 Ga\n0.627822 0.743726 0.198732 Ga\n0.627822 0.256273 0.698732 Ga\n0.291730 0.006712 0.207602 Ga\n0.291730 0.993288 0.707602 Ga\n0.952608 0.763425 0.940518 Ga\n0.952608 0.236575 0.440518 Ga\n0.621036 0.514552 0.955670 Ga\n0.621036 0.485448 0.455670 Ga\n0.763009 0.233518 0.189708 O\n0.763009 0.766482 0.689708 O\n0.602093 0.335758 0.263089 O\n0.602093 0.664242 0.763089 O\n0.559497 0.142632 0.208408 O\n0.559497 0.857368 0.708408 O\n0.577060 0.284264 0.083541 O\n0.577060 0.715736 0.583541 O\n0.759982 0.488302 0.961084 O\n0.759982 0.511698 0.461084 O\n0.118564 0.230218 0.208294 O\n0.118564 0.769782 0.708294 O\n0.120553 0.002621 0.957389 O\n0.120553 0.997379 0.457389 O\n0.597846 0.137212 0.972035 O\n0.597846 0.862788 0.472035 O\n0.600717 0.978135 0.059168 O\n0.600717 0.021865 0.559168 O\n0.270453 0.205307 0.797075 O\n0.270453 0.794693 0.297075 O\n0.533994 0.992365 0.864206 O\n0.533994 0.007635 0.364206 O\n0.100276 0.757835 0.950581 O\n0.100276 0.242165 0.450581 O\n0.082797 0.246650 0.005339 O\n0.082797 0.753350 0.505339 O\n0.445353 0.272932 0.931277 O\n0.445353 0.727068 0.431277 O\n0.170435 0.444461 0.236840 O\n0.170435 0.555539 0.736840 O\n0.951735 0.075495 0.104208 O\n0.951735 0.924505 0.604208 O\n0.974756 0.024095 0.294491 O\n0.974756 0.975905 0.794491 O\n0.264334 0.002560 0.322675 O\n0.264334 0.997440 0.822675 O\n0.305002 0.122359 0.184646 O\n0.305002 0.877641 0.684646 O\n0.946641 0.357752 0.881028 O\n0.946641 0.642248 0.381028 O\n0.417223 0.964862 0.188580 O\n0.417223 0.035138 0.688580 O\n0.959057 0.171963 0.855835 O\n0.959057 0.828037 0.355835 O\n0.119156 0.243855 0.663124 O\n0.119156 0.756145 0.163124 O\n0.311316 0.258875 0.308885 O\n0.311316 0.741125 0.808885 O\n0.767599 0.721536 0.219105 O\n0.767599 0.278464 0.719105 O\n0.932595 0.759636 0.823187 O\n0.932595 0.240364 0.323187 O\n0.777830 0.010670 0.196707 O\n0.777830 0.989330 0.696707 O\n0.971063 0.586406 0.173870 O\n0.971063 0.413594 0.673870 O\n0.114484 0.538035 0.936440 O\n0.114484 0.461965 0.436440 O\n0.926622 0.875204 0.967162 O\n0.926622 0.124796 0.467162 O\n0.407140 0.476356 0.209269 O\n0.407140 0.523644 0.709269 O\n0.852665 0.225414 0.008789 O\n0.852665 0.774586 0.508789 O\n0.722986 0.205803 0.420173 O\n0.722986 0.794197 0.920173 O\n0.680575 0.304486 0.915084 O\n0.680575 0.695514 0.415084 O\n0.936268 0.450283 0.306585 O\n0.936268 0.549717 0.806585 O\n0.770799 0.497180 0.184993 O\n0.770799 0.502820 0.684993 O\n0.565120 0.639693 0.206595 O\n0.565120 0.360307 0.706595 O\n0.477250 0.234189 0.440443 O\n0.477250 0.765811 0.940443 O\n0.346186 0.255354 0.612700 O\n0.346186 0.744646 0.112700 O\n0.944326 0.398483 0.111547 O\n0.944326 0.601517 0.611547 O\n0.943441 0.884254 0.160824 O\n0.943441 0.115746 0.660824 O\n0.312735 0.898149 0.477941 O\n0.312735 0.101851 0.977941 O\n0.295565 0.282548 0.103548 O\n0.295565 0.717452 0.603548 O\n0.624279 0.777794 0.083702 O\n0.624279 0.222206 0.583702 O\n0.255519 0.382060 0.731032 O\n0.255519 0.617940 0.231032 O\n0.564801 0.489186 0.853935 O\n0.564801 0.510814 0.353935 O\n0.591957 0.836062 0.261214 O\n0.591957 0.163938 0.761214 O\n0.341977 0.598047 0.954555 O\n0.341977 0.401953 0.454555 O\n0.283967 0.405655 0.928320 O\n0.283967 0.594345 0.428320 O\n0.555658 0.484746 0.052344 O\n0.555658 0.515254 0.552344 O\n0.236701 0.499841 0.080075 O\n0.236701 0.500159 0.580075 O\n0.170424 0.975233 0.160880 O\n0.170424 0.024767 0.660880 O\n0.630455 0.632299 0.973231 O\n0.630455 0.367701 0.473231 O\n0.758708 0.019571 0.933251 O\n0.758708 0.980429 0.433251 O\n0.911896 0.664823 0.994084 O\n0.911896 0.335177 0.494084 O\n0.314250 0.102225 0.470359 O\n0.314250 0.897775 0.970359 O\n",
"nsites": 208,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr",
"density": 4.760645781069295,
"density_atomic": 0.06191844640883417,
"volume": 3359.2574113798137,
"volume_molar": 9.725923548270416,
"formula_full": "Sr64 Ga32 O112",
"formula_reduced": "Sr4Ga2O7",
"formula_anonymous": "A2B4C7",
"energy": -1352.44487413,
"energy_per_atom": -6.502138817932693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1275.50087413,
"band_gap": 2.9684000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.295000Z",
"spacegroup": 7
},
{
"id": "mp-1199530",
"created_at": "2022-09-04T14:46:03.172966Z",
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I\n0.468602 0.635033 0.903748 I\n0.682489 0.905147 0.494684 N\n0.317511 0.094853 0.994684 N\n0.405147 0.817511 0.744684 N\n0.594853 0.182489 0.244684 N\n0.094853 0.317511 0.005316 N\n0.905147 0.682489 0.505316 N\n0.817511 0.405147 0.255316 N\n0.182489 0.594853 0.755316 N\n0.608633 0.976088 0.615823 N\n0.391367 0.023912 0.115823 N\n0.476088 0.891367 0.865823 N\n0.523912 0.108633 0.365823 N\n0.023912 0.391367 0.884177 N\n0.976088 0.608633 0.384177 N\n0.891367 0.476088 0.134177 N\n0.108633 0.523912 0.634177 N\n0.338587 0.767677 0.096902 N\n0.661413 0.232323 0.596902 N\n0.267677 0.161413 0.346902 N\n0.732323 0.838587 0.846902 N\n0.232323 0.661413 0.403098 N\n0.767677 0.338587 0.903098 N\n0.161413 0.267677 0.653098 N\n0.838587 0.732323 0.153098 N\n0.491202 0.744830 0.132553 N\n0.508798 0.255170 0.632553 N\n0.244830 0.008798 0.382553 N\n0.755170 0.991202 0.882553 N\n0.255170 0.508798 0.367447 N\n0.744830 0.491202 0.867447 N\n0.008798 0.244830 0.617447 N\n0.991202 0.755170 0.117447 N\n0.519197 0.633687 0.365596 N\n0.480803 0.366313 0.865596 N\n0.133687 0.980803 0.615596 N\n0.866313 0.019197 0.115596 N\n0.366313 0.480803 0.134404 N\n0.633687 0.519197 0.634404 N\n0.980803 0.133687 0.384404 N\n0.019197 0.866313 0.884404 N\n0.669857 0.586272 0.376015 N\n0.330143 0.413728 0.876015 N\n0.086272 0.830143 0.626015 N\n0.913728 0.169857 0.126015 N\n0.413728 0.330143 0.123985 N\n0.586272 0.669857 0.623985 N\n0.830143 0.086272 0.373985 N\n0.169857 0.913728 0.873985 N\n",
"nsites": 208,
"nelements": 6,
"elements": [
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],
"chemical_system": "C-Cu-H-I-N-S",
"density": 1.8548669505079496,
"density_atomic": 0.06934526434722292,
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"volume_molar": 8.684285533682834,
"formula_full": "Cu8 H96 C24 S24 I8 N48",
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"updated_at": "2021-11-28T01:37:19.763000Z",
"spacegroup": 96
},
{
"id": "mp-1204113",
"created_at": "2022-09-04T14:47:05.656436Z",
"structure_string": "H96 C32 Se24 Br48 N8\n1.0\n12.987298 0.000000 -2.669208\n0.000000 17.446331 0.000000\n0.003467 0.000000 17.547837\nH C Se Br N\n96 32 24 48 8\ndirect\n0.417865 0.206230 0.551418 H\n0.582135 0.706230 0.948582 H\n0.582135 0.793770 0.448582 H\n0.417865 0.293770 0.051418 H\n0.524617 0.168624 0.514104 H\n0.475383 0.668624 0.985896 H\n0.475383 0.831376 0.485896 H\n0.524617 0.331376 0.014104 H\n0.493261 0.128864 0.600806 H\n0.506739 0.628864 0.899194 H\n0.506739 0.871136 0.399194 H\n0.493261 0.371136 0.100806 H\n0.487909 0.334884 0.554447 H\n0.512091 0.834884 0.945553 H\n0.512091 0.665116 0.445553 H\n0.487909 0.165116 0.054447 H\n0.616543 0.353372 0.606351 H\n0.383457 0.853372 0.893649 H\n0.383457 0.646628 0.393649 H\n0.616543 0.146628 0.106351 H\n0.595617 0.299661 0.517275 H\n0.404383 0.799661 0.982725 H\n0.404383 0.700339 0.482725 H\n0.595617 0.200339 0.017275 H\n0.446323 0.275036 0.672979 H\n0.553677 0.775036 0.827021 H\n0.553677 0.724964 0.327021 H\n0.446323 0.224964 0.172979 H\n0.530241 0.202195 0.723050 H\n0.469759 0.702195 0.776950 H\n0.469759 0.797805 0.276950 H\n0.530241 0.297805 0.223050 H\n0.574281 0.299357 0.721973 H\n0.425719 0.799357 0.778027 H\n0.425719 0.700643 0.278027 H\n0.574281 0.200643 0.221973 H\n0.721188 0.247538 0.673393 H\n0.278812 0.747538 0.826607 H\n0.278812 0.752462 0.326607 H\n0.721188 0.252462 0.173393 H\n0.669488 0.152013 0.667181 H\n0.330512 0.652013 0.832819 H\n0.330512 0.847987 0.332819 H\n0.669488 0.347987 0.167181 H\n0.700553 0.196369 0.582579 H\n0.299447 0.696369 0.917421 H\n0.299447 0.803631 0.417421 H\n0.700553 0.303631 0.082579 H\n0.181116 0.267582 0.417928 H\n0.818884 0.767582 0.082072 H\n0.818884 0.732418 0.582072 H\n0.181116 0.232418 0.917928 H\n0.123250 0.228032 0.493383 H\n0.876750 0.728032 0.006617 H\n0.876750 0.771968 0.506617 H\n0.123250 0.271968 0.993383 H\n0.219401 0.174627 0.457067 H\n0.780599 0.674627 0.042933 H\n0.780599 0.825373 0.542933 H\n0.219401 0.325373 0.957067 H\n0.148326 0.214346 0.291584 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H\n0.984201 0.882148 0.530838 H\n0.015799 0.382148 0.969162 H\n0.494961 0.181430 0.566776 C\n0.505039 0.681430 0.933224 C\n0.505039 0.818570 0.433224 C\n0.494961 0.318570 0.066776 C\n0.566543 0.311958 0.570145 C\n0.433457 0.811958 0.929855 C\n0.433457 0.688042 0.429855 C\n0.566543 0.188042 0.070145 C\n0.526145 0.255053 0.688662 C\n0.473855 0.755053 0.811338 C\n0.473855 0.744947 0.311338 C\n0.526145 0.244947 0.188662 C\n0.671886 0.206136 0.636176 C\n0.328114 0.706136 0.863824 C\n0.328114 0.793864 0.363824 C\n0.671886 0.293864 0.136176 C\n0.155089 0.214994 0.441871 C\n0.844911 0.714994 0.058129 C\n0.844911 0.785006 0.558129 C\n0.155089 0.285006 0.941871 C\n0.114880 0.161615 0.309701 C\n0.885120 0.661615 0.190299 C\n0.885120 0.838385 0.690299 C\n0.114880 0.338385 0.809701 C\n0.982886 0.232307 0.360702 C\n0.017114 0.732307 0.139298 C\n0.017114 0.767693 0.639298 C\n0.982886 0.267693 0.860702 C\n0.038294 0.105124 0.413728 C\n0.961706 0.605124 0.086272 C\n0.961706 0.894876 0.586272 C\n0.038294 0.394876 0.913728 C\n0.967594 0.063539 0.086053 Se\n0.032406 0.563539 0.413947 Se\n0.032406 0.936461 0.913947 Se\n0.967594 0.436461 0.586053 Se\n0.117097 0.067684 0.040253 Se\n0.882903 0.567684 0.459747 Se\n0.882903 0.932316 0.959747 Se\n0.117097 0.432316 0.540253 Se\n0.684288 0.921726 0.179110 Se\n0.315712 0.421726 0.320890 Se\n0.315712 0.078274 0.820890 Se\n0.684288 0.578274 0.679110 Se\n0.719272 0.041547 0.370664 Se\n0.280728 0.541547 0.129336 Se\n0.280728 0.958453 0.629336 Se\n0.719272 0.458453 0.870664 Se\n0.955979 0.912124 0.294872 Se\n0.044021 0.412124 0.205128 Se\n0.044021 0.087876 0.705128 Se\n0.955979 0.587876 0.794872 Se\n0.527744 0.995087 0.253078 Se\n0.472256 0.495087 0.246922 Se\n0.472256 0.004913 0.746922 Se\n0.527744 0.504913 0.753078 Se\n0.853053 0.156424 0.009565 Br\n0.146947 0.656424 0.490435 Br\n0.146947 0.843576 0.990435 Br\n0.853053 0.343576 0.509565 Br\n0.217428 0.163883 0.121282 Br\n0.782572 0.663883 0.378718 Br\n0.782572 0.836117 0.878718 Br\n0.217428 0.336117 0.621282 Br\n0.647738 0.964104 0.045461 Br\n0.352262 0.464104 0.454539 Br\n0.352262 0.035896 0.954539 Br\n0.647738 0.535896 0.545461 Br\n0.613684 0.792658 0.153479 Br\n0.386316 0.292658 0.346521 Br\n0.386316 0.207342 0.846521 Br\n0.613684 0.707342 0.653479 Br\n0.796640 0.057316 0.228694 Br\n0.203360 0.557316 0.271306 Br\n0.203360 0.942684 0.771306 Br\n0.796640 0.442684 0.728694 Br\n0.767181 0.888309 0.343651 Br\n0.232819 0.388309 0.156349 Br\n0.232819 0.111691 0.656349 Br\n0.767181 0.611691 0.843651 Br\n0.672157 0.006510 0.493390 Br\n0.327843 0.506510 0.006610 Br\n0.327843 0.993490 0.506610 Br\n0.672157 0.493490 0.993390 Br\n0.696580 0.181100 0.387194 Br\n0.303420 0.681100 0.112806 Br\n0.303420 0.818900 0.612806 Br\n0.696580 0.318900 0.887194 Br\n0.040746 0.810096 0.373057 Br\n0.959254 0.310096 0.126943 Br\n0.959254 0.189904 0.626943 Br\n0.040746 0.689904 0.873057 Br\n0.099581 0.945993 0.231491 Br\n0.900419 0.445993 0.268509 Br\n0.900419 0.054007 0.768509 Br\n0.099581 0.554007 0.731491 Br\n0.417238 0.064528 0.328838 Br\n0.582762 0.564528 0.171162 Br\n0.582762 0.935472 0.671162 Br\n0.417238 0.435472 0.828838 Br\n0.385055 0.945458 0.154545 Br\n0.614945 0.445458 0.345455 Br\n0.614945 0.054542 0.845455 Br\n0.385055 0.554542 0.654545 Br\n0.564791 0.238718 0.615280 N\n0.435209 0.738718 0.884720 N\n0.435209 0.761282 0.384720 N\n0.564791 0.261282 0.115280 N\n0.072748 0.178441 0.381464 N\n0.927252 0.678441 0.118536 N\n0.927252 0.821559 0.618536 N\n0.072748 0.321559 0.881464 N\n",
"nsites": 208,
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"elements": [
"H",
"C",
"Se",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Se",
"density": 2.640880063107955,
"density_atomic": 0.05231174350994057,
"volume": 3976.162636607107,
"volume_molar": 11.512024558798426,
"formula_full": "H96 C32 Se24 Br48 N8",
"formula_reduced": "H12C4Se3Br6N",
"formula_anonymous": "AB3C4D6E12",
"energy": -918.05178441,
"energy_per_atom": -4.4137105019711536,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -889.53178441,
"band_gap": 1.1772,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:51.531000Z",
"spacegroup": 14
}
]
}