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{
"id": "mp-775931",
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"structure_string": "Li16 Fe8 S16\n1.0\n6.135989 0.000000 0.000000\n0.000000 8.868692 0.000000\n0.000000 8.235468 13.320368\nLi Fe S\n16 8 16\ndirect\n0.982832 0.648017 0.753330 Li\n0.441954 0.616361 0.837966 Li\n0.876190 0.853559 0.452096 Li\n0.969159 0.081300 0.187735 Li\n0.469159 0.918700 0.312265 Li\n0.376190 0.146441 0.047904 Li\n0.941954 0.383639 0.662034 Li\n0.482832 0.351983 0.746670 Li\n0.517168 0.648017 0.253330 Li\n0.058046 0.616361 0.337966 Li\n0.623810 0.853559 0.952096 Li\n0.530841 0.081300 0.687735 Li\n0.030841 0.918700 0.812265 Li\n0.123810 0.146441 0.547904 Li\n0.558046 0.383639 0.162034 Li\n0.017168 0.351983 0.246670 Li\n0.491494 0.871637 0.589895 Fe\n0.985383 0.371898 0.974873 Fe\n0.485383 0.628102 0.525127 Fe\n0.991494 0.128363 0.910105 Fe\n0.008506 0.871637 0.089895 Fe\n0.514617 0.371898 0.474873 Fe\n0.014617 0.628102 0.025127 Fe\n0.508506 0.128363 0.410105 Fe\n0.205336 0.359382 0.100195 S\n0.740353 0.127383 0.296023 S\n0.270151 0.882399 0.460134 S\n0.717387 0.626878 0.643681 S\n0.217387 0.373122 0.856319 S\n0.770151 0.117601 0.039866 S\n0.294664 0.359382 0.600195 S\n0.240353 0.872617 0.203977 S\n0.759647 0.127383 0.796023 S\n0.705336 0.640618 0.399805 S\n0.229849 0.882399 0.960134 S\n0.782613 0.626878 0.143681 S\n0.282613 0.373122 0.356319 S\n0.729849 0.117601 0.539866 S\n0.259647 0.872617 0.703977 S\n0.794664 0.640618 0.899805 S\n",
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{
"id": "mp-770771",
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"structure_string": "Sr4 Sc8 O16\n1.0\n3.209391 0.000000 0.000000\n0.000000 9.760365 0.000000\n0.000000 0.000000 11.349468\nSr Sc O\n4 8 16\ndirect\n0.750000 0.245256 0.652126 Sr\n0.250000 0.254744 0.152126 Sr\n0.750000 0.745256 0.847874 Sr\n0.250000 0.754744 0.347874 Sr\n0.750000 0.070904 0.890028 Sc\n0.750000 0.077890 0.393194 Sc\n0.250000 0.422110 0.893194 Sc\n0.250000 0.429096 0.390028 Sc\n0.750000 0.570904 0.609972 Sc\n0.750000 0.577890 0.106806 Sc\n0.250000 0.922110 0.606806 Sc\n0.250000 0.929096 0.109972 Sc\n0.250000 0.020884 0.283281 O\n0.750000 0.073910 0.074016 O\n0.250000 0.116851 0.520279 O\n0.250000 0.208231 0.840193 O\n0.750000 0.291769 0.340193 O\n0.750000 0.383149 0.020279 O\n0.250000 0.426090 0.574016 O\n0.750000 0.479116 0.783281 O\n0.250000 0.520884 0.216719 O\n0.750000 0.573910 0.425984 O\n0.250000 0.616851 0.979721 O\n0.250000 0.708231 0.659807 O\n0.750000 0.791769 0.159807 O\n0.750000 0.883149 0.479721 O\n0.250000 0.926090 0.925984 O\n0.750000 0.979116 0.716719 O\n",
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"formula_full": "Sr4 Sc8 O16",
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{
"id": "mp-28555",
"created_at": "2022-09-04T14:40:11.716775Z",
"structure_string": "Rb4 S4 F20\n1.0\n6.258910 0.000000 0.000000\n0.000000 7.865371 0.000000\n0.000000 0.000000 10.205119\nRb S F\n4 4 20\ndirect\n0.250000 0.657728 0.654649 Rb\n0.750000 0.342272 0.345351 Rb\n0.750000 0.157728 0.845351 Rb\n0.250000 0.842272 0.154649 Rb\n0.250000 0.158814 0.596907 S\n0.750000 0.841186 0.403093 S\n0.750000 0.658814 0.903093 S\n0.250000 0.341186 0.096907 S\n0.250000 0.228463 0.746578 F\n0.750000 0.771537 0.253422 F\n0.750000 0.728463 0.753422 F\n0.250000 0.271537 0.246578 F\n0.952055 0.684000 0.430917 F\n0.452055 0.316000 0.569083 F\n0.047945 0.184000 0.069083 F\n0.547945 0.816000 0.930917 F\n0.448439 0.485614 0.150475 F\n0.948439 0.514386 0.849525 F\n0.551561 0.985614 0.349525 F\n0.051561 0.014386 0.650475 F\n0.551561 0.514386 0.849525 F\n0.051561 0.485614 0.150475 F\n0.448439 0.014386 0.650475 F\n0.948439 0.985614 0.349525 F\n0.452055 0.184000 0.069083 F\n0.952055 0.816000 0.930917 F\n0.547945 0.684000 0.430917 F\n0.047945 0.316000 0.569083 F\n",
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{
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"created_at": "2022-09-04T14:39:20.826163Z",
"structure_string": "Be1 P1 Ru2\n1.0\n-4.438251 4.632806 6.548562\n4.438251 -4.632806 6.548562\n4.438251 4.632806 -6.548562\nBe P Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 P\n0.000000 0.265136 0.265136 Ru\n0.000000 0.734864 0.734864 Ru\n",
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"formula_full": "Be1 P1 Ru2",
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},
{
"id": "mp-12954",
"created_at": "2022-09-04T14:39:16.816464Z",
"structure_string": "Cu2 B2 S4\n1.0\n-2.506059 2.506059 4.529820\n2.506059 -2.506059 4.529820\n2.506059 2.506059 -4.529820\nCu B S\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 B\n0.500000 0.500000 0.000000 B\n0.570132 0.625000 0.445132 S\n0.375000 0.820132 0.945132 S\n0.179868 0.125000 0.554868 S\n0.875000 0.429868 0.054868 S\n",
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],
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"density": 4.04170472021963,
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"formula_full": "Cu2 B2 S4",
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{
"id": "mp-1197975",
"created_at": "2022-09-04T14:39:16.810791Z",
"structure_string": "K4 Tb4 P8 H16 O36\n1.0\n10.832201 0.000000 0.000000\n0.000000 7.714009 0.000000\n0.000000 0.362422 10.340568\nK Tb P H O\n4 4 8 16 36\ndirect\n0.291392 0.740568 0.135573 K\n0.791392 0.259432 0.364427 K\n0.708608 0.259432 0.864427 K\n0.208608 0.740568 0.635573 K\n0.375737 0.249115 0.165681 Tb\n0.875737 0.750885 0.334319 Tb\n0.624263 0.750885 0.834319 Tb\n0.124263 0.249115 0.665681 Tb\n0.106071 0.400627 0.337001 P\n0.606071 0.599373 0.162999 P\n0.893929 0.599373 0.662999 P\n0.393929 0.400627 0.837001 P\n0.146863 0.032338 0.367660 P\n0.646863 0.967662 0.132340 P\n0.853137 0.967662 0.632340 P\n0.353137 0.032338 0.867660 P\n0.177685 0.558692 0.895541 H\n0.677685 0.441308 0.604459 H\n0.822315 0.441308 0.104459 H\n0.322315 0.558692 0.395541 H\n0.080347 0.706999 0.885269 H\n0.580347 0.293001 0.614731 H\n0.919653 0.293001 0.114731 H\n0.419653 0.706999 0.385269 H\n0.443211 0.330143 0.443890 H\n0.943211 0.669857 0.056110 H\n0.556789 0.669857 0.556110 H\n0.056789 0.330143 0.943890 H\n0.529387 0.183385 0.407096 H\n0.029387 0.816615 0.092904 H\n0.470613 0.816615 0.592904 H\n0.970613 0.183385 0.907096 H\n0.141326 0.421941 0.478479 O\n0.641326 0.578059 0.021521 O\n0.858674 0.578059 0.521521 O\n0.358674 0.421941 0.978479 O\n0.993869 0.503839 0.290125 O\n0.493869 0.496161 0.209875 O\n0.006131 0.496161 0.709875 O\n0.506131 0.503839 0.790125 O\n0.220331 0.423622 0.248916 O\n0.720331 0.576378 0.251084 O\n0.779669 0.576378 0.751084 O\n0.279669 0.423622 0.748916 O\n0.058054 0.198918 0.323688 O\n0.558054 0.801082 0.176312 O\n0.941946 0.801082 0.676312 O\n0.441946 0.198918 0.823688 O\n0.179443 0.055234 0.509636 O\n0.679443 0.944766 0.990364 O\n0.820557 0.944766 0.490364 O\n0.320557 0.055234 0.009636 O\n0.065555 0.873316 0.347724 O\n0.565555 0.126684 0.152276 O\n0.934445 0.126684 0.652276 O\n0.434445 0.873316 0.847724 O\n0.256886 0.038125 0.275211 O\n0.756886 0.961875 0.224789 O\n0.743114 0.961875 0.724789 O\n0.243114 0.038125 0.775211 O\n0.130916 0.641138 0.947378 O\n0.630916 0.358862 0.552622 O\n0.869084 0.358862 0.052622 O\n0.369084 0.641138 0.447378 O\n0.443309 0.218518 0.401977 O\n0.943309 0.781482 0.098023 O\n0.556691 0.781482 0.598023 O\n0.056691 0.218518 0.901977 O\n",
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{
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"structure_string": "Mg14 Sn1 C1 O16\n1.0\n8.631532 0.000000 0.000000\n0.000000 8.631532 0.000000\n0.000000 0.000000 4.355094\nMg Sn C O\n14 1 1 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n-0.000000 0.262756 0.500000 Mg\n-0.000000 0.737244 0.500000 Mg\n0.500000 0.259034 0.500000 Mg\n0.500000 0.740966 0.500000 Mg\n0.262756 0.000000 0.500000 Mg\n0.259034 0.500000 0.500000 Mg\n0.737244 0.000000 0.500000 Mg\n0.740966 0.500000 0.500000 Mg\n0.260181 0.260181 -0.000000 Mg\n0.260181 0.739819 -0.000000 Mg\n0.739819 0.260181 0.000000 Mg\n0.739819 0.739819 0.000000 Mg\n-0.000000 0.000000 -0.000000 Sn\n0.500000 0.500000 -0.000000 C\n0.263093 -0.000000 -0.000000 O\n0.243423 0.500000 -0.000000 O\n0.736907 0.000000 -0.000000 O\n0.756577 0.500000 -0.000000 O\n0.249564 0.249564 0.500000 O\n0.249564 0.750436 0.500000 O\n0.750436 0.249564 0.500000 O\n0.750436 0.750436 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.263093 0.000000 O\n-0.000000 0.736907 -0.000000 O\n0.500000 0.243423 0.000000 O\n0.500000 0.756577 -0.000000 O\n",
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{
"id": "mp-561635",
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"structure_string": "Cs4 Sm4 Si4 S16\n1.0\n6.496233 0.000000 0.000000\n0.000000 6.803026 0.000000\n0.000000 0.000000 18.059054\nCs Sm Si S\n4 4 4 16\ndirect\n0.003508 0.506430 0.466472 Cs\n0.496492 0.493570 0.966472 Cs\n0.996492 0.006430 0.033528 Cs\n0.503508 0.993570 0.533528 Cs\n0.207517 0.520764 0.728290 Sm\n0.707517 0.979236 0.271710 Sm\n0.792483 0.020764 0.771710 Sm\n0.292483 0.479236 0.228290 Sm\n0.790012 0.515676 0.167717 Si\n0.290012 0.984324 0.832283 Si\n0.709988 0.484324 0.667717 Si\n0.209988 0.015676 0.332283 Si\n0.549519 0.988828 0.902856 S\n0.608610 0.253449 0.155642 S\n0.112768 0.070323 0.221343 S\n0.428894 0.244328 0.353782 S\n0.387232 0.929677 0.721343 S\n0.391390 0.753449 0.344358 S\n0.891390 0.746551 0.655642 S\n0.612768 0.429677 0.778657 S\n0.950481 0.011172 0.402856 S\n0.571106 0.744328 0.146218 S\n0.049519 0.511172 0.097144 S\n0.071106 0.755672 0.853782 S\n0.108610 0.246551 0.844358 S\n0.928894 0.255672 0.646218 S\n0.450481 0.488828 0.597144 S\n0.887232 0.570323 0.278657 S\n",
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{
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"elements": [
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{
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{
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"structure_string": "Li8 Mn8 F24\n1.0\n5.465863 0.000000 0.000000\n0.000000 9.035989 0.000000\n0.000000 0.000000 10.052948\nLi Mn F\n8 8 24\ndirect\n0.183006 0.165366 0.004793 Li\n0.151717 0.827560 0.781962 Li\n0.348283 0.327560 0.281962 Li\n0.316994 0.665366 0.504793 Li\n0.683006 0.334634 0.004793 Li\n0.651717 0.672440 0.781962 Li\n0.848283 0.172440 0.281962 Li\n0.816994 0.834634 0.504793 Li\n0.156392 0.477450 0.807203 Mn\n0.161494 0.143298 0.572073 Mn\n0.338506 0.643298 0.072073 Mn\n0.343608 0.977450 0.307203 Mn\n0.656392 0.022550 0.807203 Mn\n0.661494 0.356702 0.572073 Mn\n0.838506 0.856702 0.072073 Mn\n0.843608 0.522550 0.307203 Mn\n0.007660 0.332342 0.942232 F\n0.013731 0.998418 0.431572 F\n0.041634 0.681485 0.932017 F\n0.176541 0.825353 0.172317 F\n0.172189 0.156405 0.199023 F\n0.174058 0.492121 0.201198 F\n0.325942 0.992121 0.701198 F\n0.327811 0.656405 0.699023 F\n0.323459 0.325353 0.672317 F\n0.458366 0.181485 0.432017 F\n0.486269 0.498418 0.931572 F\n0.492340 0.832342 0.442232 F\n0.507660 0.167658 0.942232 F\n0.513731 0.501582 0.431572 F\n0.541634 0.818515 0.932017 F\n0.676541 0.674647 0.172317 F\n0.672189 0.343595 0.199023 F\n0.674058 0.007879 0.201198 F\n0.825942 0.507879 0.701198 F\n0.827811 0.843595 0.699023 F\n0.823459 0.174647 0.672317 F\n0.958366 0.318515 0.432017 F\n0.986269 0.001582 0.931572 F\n0.992340 0.667658 0.442232 F\n",
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H\n0.762164 0.384309 0.090937 H\n0.293372 0.737836 0.409063 H\n0.615691 0.237836 0.409063 H\n0.171227 0.115691 0.909063 H\n0.237836 0.615691 0.909063 H\n0.206628 0.328773 0.590937 H\n0.884309 0.828773 0.590937 H\n0.328773 0.206628 0.090937 H\n0.262164 0.706628 0.090937 H\n0.793372 0.671227 0.409063 H\n0.115691 0.171227 0.409063 H\n0.671227 0.793372 0.909063 H\n0.737836 0.293372 0.909063 H\n0.780433 0.297530 0.713296 H\n0.432863 0.797530 0.713296 H\n0.915766 0.932863 0.213296 H\n0.797530 0.432863 0.213296 H\n0.219567 0.702470 0.286704 H\n0.567137 0.202470 0.286704 H\n0.084234 0.067137 0.786704 H\n0.202470 0.567137 0.786704 H\n0.280433 0.415766 0.713296 H\n0.932863 0.915766 0.713296 H\n0.415766 0.280433 0.213296 H\n0.297530 0.780433 0.213296 H\n0.719567 0.584234 0.286704 H\n0.067137 0.084234 0.286704 H\n0.584234 0.719567 0.786704 H\n0.702470 0.219567 0.786704 H\n0.903398 0.459970 0.671946 H\n0.268548 0.959970 0.671946 H\n0.711976 0.768548 0.171946 H\n0.959970 0.268548 0.171946 H\n0.096602 0.540030 0.328054 H\n0.731452 0.040030 0.328054 H\n0.288024 0.231452 0.828054 H\n0.040030 0.731452 0.828054 H\n0.403398 0.211976 0.671946 H\n0.768548 0.711976 0.671946 H\n0.211976 0.403398 0.171946 H\n0.459970 0.903398 0.171946 H\n0.596602 0.788024 0.328054 H\n0.231452 0.288024 0.328054 H\n0.788024 0.596602 0.828054 H\n0.540030 0.096602 0.828054 H\n0.864038 0.462430 0.752494 H\n0.388456 0.962430 0.752494 H\n0.790064 0.888456 0.252494 H\n0.962430 0.388456 0.252494 H\n0.135962 0.537570 0.247506 H\n0.611544 0.037570 0.247506 H\n0.209936 0.111544 0.747506 H\n0.037570 0.611544 0.747506 H\n0.364038 0.290064 0.752494 H\n0.888456 0.790064 0.752494 H\n0.290064 0.364038 0.252494 H\n0.462430 0.864038 0.252494 H\n0.635962 0.709936 0.247506 H\n0.111544 0.209936 0.247506 H\n0.709936 0.635962 0.747506 H\n0.537570 0.135962 0.747506 H\n0.776525 0.426843 0.632865 H\n0.356340 0.926843 0.632865 H\n0.706022 0.856340 0.132865 H\n0.926843 0.356340 0.132865 H\n0.223475 0.573157 0.367135 H\n0.643660 0.073157 0.367135 H\n0.293978 0.143660 0.867135 H\n0.073157 0.643660 0.867135 H\n0.276525 0.206022 0.632865 H\n0.856340 0.706022 0.632865 H\n0.206022 0.276525 0.132865 H\n0.426843 0.776525 0.132865 H\n0.723475 0.793978 0.367135 H\n0.143660 0.293978 0.367135 H\n0.793978 0.723475 0.867135 H\n0.573157 0.223475 0.867135 H\n0.948432 0.198153 0.603542 C\n0.155109 0.698153 0.603542 C\n0.905388 0.655109 0.103542 C\n0.698153 0.155109 0.103542 C\n0.051568 0.801847 0.396458 C\n0.844891 0.301847 0.396458 C\n0.094612 0.344891 0.896458 C\n0.301847 0.844891 0.896458 C\n0.448432 0.405388 0.603542 C\n0.655109 0.905388 0.603542 C\n0.405388 0.448432 0.103542 C\n0.198153 0.948432 0.103542 C\n0.551568 0.594612 0.396458 C\n0.344891 0.094612 0.396458 C\n0.594612 0.551568 0.896458 C\n0.801847 0.051568 0.896458 C\n0.923331 0.289436 0.632814 C\n0.209483 0.789436 0.632814 C\n0.843378 0.709483 0.132814 C\n0.789436 0.209483 0.132814 C\n0.076669 0.710564 0.367186 C\n0.790517 0.210564 0.367186 C\n0.156622 0.290517 0.867186 C\n0.210564 0.790517 0.867186 C\n0.423331 0.343378 0.632814 C\n0.709483 0.843378 0.632814 C\n0.343378 0.423331 0.132814 C\n0.289436 0.923331 0.132814 C\n0.576669 0.656622 0.367186 C\n0.290517 0.156622 0.367186 C\n0.656622 0.576669 0.867186 C\n0.710564 0.076669 0.867186 C\n0.008192 0.335065 0.634644 C\n0.126452 0.835065 0.634644 C\n0.799578 0.626452 0.134644 C\n0.835065 0.126452 0.134644 C\n0.991808 0.664935 0.365356 C\n0.873548 0.164935 0.365356 C\n0.200422 0.373548 0.865356 C\n0.164935 0.873548 0.865356 C\n0.508192 0.299578 0.634644 C\n0.626452 0.799578 0.634644 C\n0.299578 0.508192 0.134644 C\n0.335065 0.008192 0.134644 C\n0.491808 0.700422 0.365356 C\n0.373548 0.200422 0.365356 C\n0.700422 0.491808 0.865356 C\n0.664935 0.991808 0.865356 C\n0.033040 0.236516 0.604657 C\n0.071617 0.736516 0.604657 C\n0.868142 0.571617 0.104657 C\n0.736516 0.071617 0.104657 C\n0.966960 0.763484 0.395343 C\n0.928383 0.263484 0.395343 C\n0.131858 0.428383 0.895343 C\n0.263484 0.928383 0.895343 C\n0.533040 0.368142 0.604657 C\n0.571617 0.868142 0.604657 C\n0.368142 0.533040 0.104657 C\n0.236516 0.033040 0.104657 C\n0.466960 0.631858 0.395343 C\n0.428383 0.131858 0.395343 C\n0.631858 0.466960 0.895343 C\n0.763484 0.966960 0.895343 C\n0.778019 0.264584 0.644030 C\n0.366011 0.764584 0.644030 C\n0.879446 0.866011 0.144030 C\n0.764584 0.366011 0.144030 C\n0.221981 0.735416 0.355970 C\n0.633989 0.235416 0.355970 C\n0.120554 0.133989 0.855970 C\n0.235416 0.633989 0.855970 C\n0.278019 0.379446 0.644030 C\n0.866011 0.879446 0.644030 C\n0.379446 0.278019 0.144030 C\n0.264584 0.778019 0.144030 C\n0.721981 0.620554 0.355970 C\n0.133989 0.120554 0.355970 C\n0.620554 0.721981 0.855970 C\n0.735416 0.221981 0.855970 C\n0.849794 0.424758 0.678570 C\n0.328775 0.924758 0.678570 C\n0.753811 0.828775 0.178570 C\n0.924758 0.328775 0.178570 C\n0.150206 0.575242 0.321430 C\n0.671225 0.075242 0.321430 C\n0.246189 0.171225 0.821430 C\n0.075242 0.671225 0.821430 C\n0.349794 0.253811 0.678570 C\n0.828775 0.753811 0.678570 C\n0.253811 0.349794 0.178570 C\n0.424758 0.849794 0.178570 C\n0.650206 0.746189 0.321430 C\n0.171225 0.246189 0.321430 C\n0.746189 0.650206 0.821430 C\n0.575242 0.150206 0.821430 C\n0.903598 0.083016 0.572178 S\n0.168579 0.583016 0.572178 S\n0.989161 0.668579 0.072178 S\n0.583016 0.168579 0.072178 S\n0.096402 0.916984 0.427822 S\n0.831421 0.416984 0.427822 S\n0.010839 0.331421 0.927822 S\n0.416984 0.831421 0.927822 S\n0.403599 0.489161 0.572178 S\n0.668579 0.989161 0.572178 S\n0.489161 0.403599 0.072178 S\n0.083016 0.903598 0.072178 S\n0.596402 0.510839 0.427822 S\n0.331421 0.010839 0.427822 S\n0.510839 0.596402 0.927822 S\n0.916984 0.096402 0.927822 S\n0.853909 0.323521 0.649871 N\n0.295962 0.823521 0.649871 N\n0.826350 0.795962 0.149871 N\n0.823521 0.295962 0.149871 N\n0.146091 0.676479 0.350129 N\n0.704038 0.176479 0.350129 N\n0.173650 0.204038 0.850129 N\n0.176479 0.704038 0.850129 N\n0.353909 0.326350 0.649871 N\n0.795962 0.826350 0.649871 N\n0.326350 0.353909 0.149871 N\n0.323521 0.853909 0.149871 N\n0.646091 0.673650 0.350129 N\n0.204038 0.173650 0.350129 N\n0.673650 0.646091 0.850129 N\n0.676479 0.146091 0.850129 N\n0.039196 0.415625 0.650923 O\n0.111727 0.915625 0.650923 O\n0.735298 0.611727 0.150923 O\n0.915625 0.111727 0.150923 O\n0.960804 0.584375 0.349077 O\n0.888273 0.084375 0.349077 O\n0.264702 0.388273 0.849077 O\n0.084375 0.888273 0.849077 O\n0.539196 0.235298 0.650923 O\n0.611727 0.735298 0.650923 O\n0.235298 0.539196 0.150923 O\n0.415625 0.039196 0.150923 O\n0.460804 0.764702 0.349077 O\n0.388273 0.264702 0.349077 O\n0.764702 0.460804 0.849077 O\n0.584375 0.960804 0.849077 O\n0.094237 0.198357 0.585374 O\n0.991137 0.698357 0.585374 O\n0.887017 0.491137 0.085374 O\n0.698357 0.991137 0.085374 O\n0.905763 0.801643 0.414626 O\n0.008863 0.301643 0.414626 O\n0.112983 0.508863 0.914626 O\n0.301643 0.008863 0.914626 O\n0.594237 0.387017 0.585374 O\n0.491137 0.887017 0.585374 O\n0.387017 0.594237 0.085374 O\n0.198357 0.094237 0.085374 O\n0.405763 0.612983 0.414626 O\n0.508863 0.112983 0.414626 O\n0.612983 0.405763 0.914626 O\n0.801643 0.905763 0.914626 O\n",
"nsites": 264,
"nelements": 6,
"elements": [
"Hg",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Hg-N-O-S",
"density": 1.9305714486618288,
"density_atomic": 0.07479485507339195,
"volume": 3529.654542962237,
"volume_molar": 8.051544125716688,
"formula_full": "Hg8 H96 C96 S16 N16 O32",
"formula_reduced": "HgH12C12S2(NO2)2",
"formula_anonymous": "AB2C2D4E12F12",
"energy": -1655.33161996,
"energy_per_atom": -6.270195530151515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1619.52361996,
"band_gap": 2.1789,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.454000Z",
"spacegroup": 142
}
]
}