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{
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"structure_string": "Co2 H40 S4 N4 O28\n1.0\n12.634878 0.000000 0.000000\n0.000000 6.310828 0.000000\n0.000000 2.803248 8.845829\nCo H S N O\n2 40 4 4 28\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.145343 0.323827 0.972722 H\n0.645343 0.676173 0.527278 H\n0.854657 0.676173 0.027278 H\n0.354657 0.323827 0.472722 H\n0.059770 0.339584 0.093491 H\n0.559770 0.660416 0.406509 H\n0.940230 0.660416 0.906509 H\n0.440230 0.339584 0.593491 H\n0.092953 0.675662 0.216900 H\n0.592953 0.324338 0.283100 H\n0.907047 0.324338 0.783100 H\n0.407047 0.675662 0.716900 H\n0.124982 0.904062 0.248629 H\n0.624982 0.095938 0.251371 H\n0.875018 0.095938 0.751371 H\n0.375018 0.904062 0.748629 H\n0.814600 0.005519 0.139230 H\n0.314600 0.994481 0.360770 H\n0.185400 0.994481 0.860770 H\n0.685400 0.005519 0.639230 H\n0.901164 0.946994 0.268630 H\n0.401164 0.053006 0.231370 H\n0.098836 0.053006 0.731370 H\n0.598836 0.946994 0.768630 H\n0.337449 0.529062 0.073152 H\n0.837449 0.470938 0.426848 H\n0.662551 0.470938 0.926848 H\n0.162551 0.529062 0.573152 H\n0.298992 0.597997 0.226552 H\n0.798992 0.402003 0.273448 H\n0.701008 0.402003 0.773448 H\n0.201008 0.597997 0.726552 H\n0.334069 0.798104 0.062498 H\n0.834069 0.201896 0.437502 H\n0.665931 0.201896 0.937502 H\n0.165931 0.798104 0.562498 H\n0.427974 0.631100 0.170559 H\n0.927974 0.368900 0.329441 H\n0.572026 0.368900 0.829441 H\n0.072026 0.631100 0.670559 H\n0.637379 0.741296 0.092808 S\n0.137379 0.258704 0.407192 S\n0.362621 0.258704 0.907192 S\n0.862621 0.741296 0.592808 S\n0.349359 0.639626 0.134190 N\n0.849359 0.360374 0.365810 N\n0.650641 0.360374 0.865810 N\n0.150641 0.639626 0.634190 N\n0.068909 0.301960 0.998172 O\n0.568909 0.698040 0.501828 O\n0.931091 0.698040 0.001828 O\n0.431091 0.301960 0.498172 O\n0.111010 0.834256 0.168493 O\n0.611010 0.165744 0.331507 O\n0.888990 0.165744 0.831507 O\n0.388990 0.834256 0.668493 O\n0.888423 0.037756 0.161908 O\n0.388423 0.962244 0.338092 O\n0.111577 0.962244 0.838092 O\n0.611577 0.037756 0.661908 O\n0.729111 0.591393 0.089587 O\n0.229111 0.408607 0.410413 O\n0.270889 0.408607 0.910413 O\n0.770889 0.591393 0.589587 O\n0.577136 0.788500 0.950073 O\n0.077136 0.211500 0.549927 O\n0.422864 0.211500 0.049927 O\n0.922864 0.788500 0.450073 O\n0.566894 0.621075 0.222354 O\n0.066894 0.378925 0.277646 O\n0.433106 0.378925 0.777646 O\n0.933106 0.621075 0.722354 O\n0.677280 0.952763 0.116146 O\n0.177280 0.047237 0.383854 O\n0.322720 0.047237 0.883854 O\n0.822720 0.952763 0.616146 O\n",
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"formula_full": "Co2 H40 S4 N4 O28",
"formula_reduced": "CoH20S2(NO7)2",
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"updated_at": "2021-11-28T01:36:37.759000Z",
"spacegroup": 14
},
{
"id": "mp-1225237",
"created_at": "2022-09-04T14:48:03.661678Z",
"structure_string": "Ga2 P4 C6 N4 O16 F2\n1.0\n5.260936 -7.938595 0.000000\n5.260936 7.938595 0.000000\n0.000000 0.000000 7.322308\nGa P C N O F\n2 4 6 4 16 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.730290 0.000098 0.750000 P\n0.000098 0.730290 0.250000 P\n0.269710 0.999902 0.250000 P\n0.999902 0.269710 0.750000 P\n0.600328 0.399672 0.750000 C\n0.399672 0.600328 0.250000 C\n0.486552 0.266323 0.750000 C\n0.266323 0.486552 0.250000 C\n0.513448 0.733677 0.250000 C\n0.733677 0.513448 0.750000 C\n0.383851 0.142934 0.750000 N\n0.142934 0.383851 0.250000 N\n0.616149 0.857066 0.250000 N\n0.857066 0.616149 0.750000 N\n0.785603 0.943674 0.577719 O\n0.943674 0.785603 0.422281 O\n0.785603 0.943674 0.922281 O\n0.943674 0.785603 0.077719 O\n0.214397 0.056326 0.422281 O\n0.056326 0.214397 0.577719 O\n0.214397 0.056326 0.077719 O\n0.056326 0.214397 0.922281 O\n0.559521 0.955160 0.750000 O\n0.955160 0.559521 0.250000 O\n0.440479 0.044840 0.250000 O\n0.044840 0.440479 0.750000 O\n0.814142 0.185858 0.750000 O\n0.185858 0.814142 0.250000 O\n0.218444 0.781556 0.750000 O\n0.781556 0.218444 0.250000 O\n0.047685 0.952315 0.750000 F\n0.952315 0.047685 0.250000 F\n",
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"volume": 611.624189548907,
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"formula_full": "Ga2 P4 C6 N4 O16 F2",
"formula_reduced": "GaP2C3N2O8F",
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"spacegroup": 63
},
{
"id": "mp-743619",
"created_at": "2022-09-04T14:41:09.807229Z",
"structure_string": "Co2 H12 C4 S4 N4 O6\n1.0\n3.039346 6.320792 0.000000\n-3.039346 6.320792 0.000000\n0.000000 0.249197 10.643805\nCo H C S N O\n2 12 4 4 4 6\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.254555 0.004980 0.493480 H\n0.995020 0.745445 0.006520 H\n0.745445 0.995020 0.506520 H\n0.004980 0.254555 0.993480 H\n0.061676 0.104826 0.606230 H\n0.895174 0.938324 0.893770 H\n0.938324 0.895174 0.393770 H\n0.104826 0.061676 0.106230 H\n0.215301 0.884139 0.791681 H\n0.115861 0.784699 0.708319 H\n0.784699 0.115861 0.208319 H\n0.884139 0.215301 0.291681 H\n0.747682 0.592124 0.766413 C\n0.407876 0.252318 0.733587 C\n0.252318 0.407876 0.233587 C\n0.592124 0.747682 0.266413 C\n0.630160 0.598270 0.901562 S\n0.401730 0.369840 0.598438 S\n0.369840 0.401730 0.098438 S\n0.598270 0.630160 0.401562 S\n0.830308 0.588316 0.667778 N\n0.411684 0.169692 0.832222 N\n0.169692 0.411684 0.332222 N\n0.588316 0.830308 0.167778 N\n0.097682 0.151008 0.525846 O\n0.848992 0.902318 0.974154 O\n0.902318 0.848992 0.474154 O\n0.151008 0.097682 0.025846 O\n0.066096 0.933904 0.750000 O\n0.933904 0.066096 0.250000 O\n",
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"formula_full": "Co2 H12 C4 S4 N4 O6",
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},
{
"id": "mp-1104832",
"created_at": "2022-09-04T14:47:55.992709Z",
"structure_string": "K1 Mg1 C2 O10\n1.0\n0.157925 0.189004 5.167354\n6.427918 0.122451 -1.908311\n-3.096402 6.496460 0.014886\nK Mg C O\n1 1 2 10\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Mg\n0.616338 0.299564 0.796918 C\n0.383662 0.700436 0.203082 C\n0.523092 0.225975 0.245660 O\n0.476908 0.774025 0.754340 O\n0.687987 0.438380 0.711988 O\n0.312013 0.561620 0.288012 O\n0.835671 0.731596 0.484768 O\n0.164329 0.268404 0.515232 O\n0.781276 0.301409 0.927496 O\n0.218724 0.698591 0.072504 O\n0.615447 0.840639 0.242220 O\n0.384553 0.159361 0.757780 O\n",
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"volume": 220.79813593705913,
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"formula_full": "K1 Mg1 C2 O10",
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{
"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",
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},
{
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"formula_reduced": "S4N5Cl",
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"total_magnetization": 7.31e-05,
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"updated_at": "2021-11-28T01:34:27.008000Z",
"spacegroup": 14
},
{
"id": "mp-1199224",
"created_at": "2022-09-04T14:43:00.355327Z",
"structure_string": "Na4 Al4 S8 O56\n1.0\n0.022356 0.000000 6.226019\n7.507461 0.000000 -0.653671\n0.000000 25.829758 0.000000\nNa Al S O\n4 4 8 56\ndirect\n0.196557 0.117896 0.446571 Na\n0.803443 0.382104 0.946571 Na\n0.803443 0.882104 0.553429 Na\n0.196557 0.617896 0.053429 Na\n0.679040 0.642422 0.354999 Al\n0.320960 0.857578 0.854999 Al\n0.320960 0.357578 0.645001 Al\n0.679040 0.142422 0.145001 Al\n0.210301 0.143349 0.317009 S\n0.789699 0.356651 0.817009 S\n0.789699 0.856651 0.682991 S\n0.210301 0.643349 0.182991 S\n0.744518 0.203778 0.478788 S\n0.255482 0.296222 0.978788 S\n0.255482 0.796222 0.521212 S\n0.744518 0.703778 0.021212 S\n0.047496 0.060386 0.280079 O\n0.952504 0.439614 0.780079 O\n0.952504 0.939614 0.719921 O\n0.047496 0.560386 0.219921 O\n0.142187 0.314864 0.336775 O\n0.857813 0.185136 0.836775 O\n0.857813 0.685136 0.663225 O\n0.142187 0.814864 0.163225 O\n0.234290 0.015202 0.359669 O\n0.765710 0.484798 0.859669 O\n0.765710 0.984798 0.640331 O\n0.234290 0.515202 0.140331 O\n0.416340 0.182150 0.288465 O\n0.583660 0.317850 0.788465 O\n0.583660 0.817850 0.711535 O\n0.416340 0.682150 0.211535 O\n0.256879 0.787652 0.462960 O\n0.743121 0.712348 0.962960 O\n0.743121 0.212348 0.537040 O\n0.256879 0.287652 0.037040 O\n0.540088 0.255001 0.457839 O\n0.459912 0.244999 0.957839 O\n0.459912 0.744999 0.542161 O\n0.540088 0.755001 0.042161 O\n0.795572 0.023084 0.463127 O\n0.204428 0.476916 0.963127 O\n0.204428 0.976916 0.536873 O\n0.795572 0.523084 0.036873 O\n0.928587 0.336316 0.464721 O\n0.071413 0.163684 0.964721 O\n0.071413 0.663684 0.535279 O\n0.928587 0.836316 0.035279 O\n0.430830 0.623019 0.315870 O\n0.569170 0.876981 0.815870 O\n0.569170 0.376981 0.684130 O\n0.430830 0.123019 0.184130 O\n0.503237 0.565012 0.410131 O\n0.496763 0.934988 0.910131 O\n0.496763 0.434988 0.589869 O\n0.503237 0.065012 0.089869 O\n0.638831 0.875416 0.372760 O\n0.361169 0.624584 0.872761 O\n0.361169 0.124584 0.627239 O\n0.638831 0.375416 0.127240 O\n0.726956 0.411443 0.337333 O\n0.273044 0.088557 0.837333 O\n0.273044 0.588557 0.662667 O\n0.726956 0.911443 0.162667 O\n0.839683 0.734980 0.299822 O\n0.160317 0.765020 0.799822 O\n0.160317 0.265020 0.700178 O\n0.839683 0.234980 0.200178 O\n0.915909 0.638435 0.397312 O\n0.084091 0.861565 0.897312 O\n0.084091 0.361565 0.602688 O\n0.915909 0.138435 0.102688 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
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"S",
"O"
],
"chemical_system": "Al-Na-O-S",
"density": 1.859454378807894,
"density_atomic": 0.0596173783831122,
"volume": 1207.7015452996743,
"volume_molar": 10.101317641477994,
"formula_full": "Na4 Al4 S8 O56",
"formula_reduced": "NaAl(SO7)2",
"formula_anonymous": "ABC2D14",
"energy": -394.07506731,
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"energy_uncorrected": -355.60306731,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:03.026000Z",
"spacegroup": 14
}
]
}