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{
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{
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},
{
"id": "mp-555975",
"created_at": "2022-09-04T14:44:12.539772Z",
"structure_string": "Na4 H48 C16 S8 Br4 O8\n1.0\n10.135163 0.000000 0.000000\n0.000000 6.574106 0.000000\n0.000000 1.128915 16.730311\nNa H C S Br O\n4 48 16 8 4 8\ndirect\n0.429716 0.744870 0.028880 Na\n0.570284 0.255130 0.971120 Na\n0.929716 0.255130 0.471120 Na\n0.070284 0.744870 0.528880 Na\n0.613010 0.755163 0.230993 H\n0.061005 0.279362 0.757737 H\n0.437394 0.804591 0.224291 H\n0.083231 0.364736 0.654646 H\n0.364283 0.662289 0.459644 H\n0.839423 0.660380 0.955261 H\n0.164491 0.134135 0.693240 H\n0.135717 0.662289 0.959644 H\n0.937394 0.195409 0.275709 H\n0.425436 0.190732 0.473255 H\n0.822526 0.307218 0.145822 H\n0.938995 0.720638 0.242263 H\n0.074564 0.190732 0.973255 H\n0.386990 0.244837 0.769007 H\n0.886990 0.755163 0.730993 H\n0.864283 0.337711 0.040356 H\n0.583231 0.635264 0.845354 H\n0.113010 0.244837 0.269007 H\n0.231082 0.105063 0.013387 H\n0.335509 0.134135 0.193240 H\n0.660577 0.660380 0.455261 H\n0.925436 0.809268 0.026745 H\n0.438995 0.279362 0.257737 H\n0.038511 0.081225 0.200417 H\n0.957558 0.472160 0.113138 H\n0.339423 0.339620 0.544739 H\n0.664491 0.865865 0.806760 H\n0.574564 0.809268 0.526745 H\n0.542442 0.472160 0.613138 H\n0.677474 0.307218 0.645822 H\n0.538511 0.918775 0.299583 H\n0.961489 0.918775 0.799583 H\n0.461489 0.081225 0.700417 H\n0.731082 0.894937 0.486613 H\n0.916769 0.635264 0.345354 H\n0.416769 0.364736 0.154646 H\n0.835509 0.865865 0.306760 H\n0.042442 0.527840 0.886862 H\n0.177474 0.692782 0.854178 H\n0.561005 0.720638 0.742263 H\n0.768918 0.894937 0.986613 H\n0.635717 0.337711 0.540356 H\n0.268918 0.105063 0.513387 H\n0.160577 0.339620 0.044739 H\n0.062606 0.804591 0.724291 H\n0.562606 0.195409 0.775709 H\n0.322526 0.692782 0.354178 H\n0.457558 0.527840 0.386862 H\n0.328887 0.239117 0.495298 C\n0.076669 0.230817 0.697059 C\n0.923331 0.769183 0.302941 C\n0.671113 0.760883 0.504702 C\n0.465399 0.132952 0.761328 C\n0.828887 0.760883 0.004702 C\n0.034601 0.132952 0.261328 C\n0.576669 0.769183 0.802941 C\n0.534601 0.867048 0.238672 C\n0.360381 0.588637 0.402669 C\n0.639619 0.411363 0.597331 C\n0.860381 0.411363 0.097331 C\n0.139619 0.588637 0.902669 C\n0.423331 0.230817 0.197059 C\n0.965399 0.867048 0.738672 C\n0.171113 0.239117 0.995298 C\n0.252872 0.378153 0.913492 S\n0.066588 0.913056 0.328784 S\n0.433412 0.913056 0.828784 S\n0.247128 0.378153 0.413492 S\n0.566588 0.086944 0.171216 S\n0.933412 0.086944 0.671216 S\n0.752872 0.621847 0.586508 S\n0.747128 0.621847 0.086508 S\n0.194150 0.719653 0.128898 Br\n0.305850 0.719653 0.628898 Br\n0.805850 0.280347 0.871102 Br\n0.694150 0.280347 0.371102 Br\n0.457556 0.979146 0.913253 O\n0.380255 0.463682 0.946493 O\n0.119745 0.463682 0.446493 O\n0.542444 0.020854 0.086747 O\n0.619745 0.536318 0.053507 O\n0.957556 0.020854 0.586747 O\n0.042444 0.979146 0.413253 O\n0.880255 0.536318 0.553507 O\n",
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],
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"density": 1.5442111856372351,
"density_atomic": 0.07894256220869719,
"volume": 1114.7345302443823,
"volume_molar": 7.628509376322894,
"formula_full": "Na4 H48 C16 S8 Br4 O8",
"formula_reduced": "NaH12C4S2BrO2",
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"energy": -438.07099381,
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"updated_at": "2021-11-28T01:36:29.128000Z",
"spacegroup": 14
},
{
"id": "mp-773092",
"created_at": "2022-09-04T14:44:10.134147Z",
"structure_string": "Al4 Ni4 H64 N4 O24 F24\n1.0\n6.528508 0.000000 0.000000\n0.000000 12.673711 0.000000\n0.000000 1.043401 12.770912\nAl Ni H N O F\n4 4 64 4 24 24\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.464516 0.769062 0.693159 Ni\n0.035484 0.769062 0.193159 Ni\n0.964516 0.230938 0.806841 Ni\n0.535484 0.230938 0.306841 Ni\n0.408311 0.971206 0.630882 H\n0.648685 0.954843 0.623599 H\n0.091689 0.971206 0.130882 H\n0.851315 0.954843 0.123599 H\n0.217464 0.873030 0.806660 H\n0.097425 0.857904 0.698935 H\n0.630533 0.846415 0.860747 H\n0.282536 0.873030 0.306660 H\n0.402575 0.857904 0.198935 H\n0.869467 0.846415 0.360747 H\n0.302527 0.828886 0.506461 H\n0.197473 0.828886 0.006461 H\n0.827199 0.770803 0.610991 H\n0.539942 0.731245 0.895490 H\n0.672801 0.770803 0.110991 H\n0.960058 0.731245 0.395490 H\n0.996385 0.686067 0.940722 H\n0.232051 0.711460 0.533421 H\n0.020348 0.688411 0.811232 H\n0.503615 0.686067 0.440722 H\n0.267949 0.711460 0.033421 H\n0.479652 0.688411 0.311232 H\n0.751420 0.649275 0.608628 H\n0.840519 0.608827 0.872477 H\n0.748580 0.649275 0.108628 H\n0.093300 0.579326 0.889482 H\n0.450622 0.570888 0.778403 H\n0.659481 0.608827 0.372477 H\n0.276242 0.573581 0.689066 H\n0.406700 0.579326 0.389482 H\n0.049378 0.570888 0.278403 H\n0.223758 0.573581 0.189066 H\n0.776242 0.426419 0.810934 H\n0.950622 0.429112 0.721597 H\n0.593300 0.420674 0.610518 H\n0.723758 0.426419 0.310934 H\n0.340519 0.391173 0.627523 H\n0.549378 0.429112 0.221597 H\n0.906700 0.420674 0.110518 H\n0.251420 0.350725 0.891372 H\n0.159481 0.391173 0.127523 H\n0.248580 0.350725 0.391372 H\n0.520348 0.311589 0.688768 H\n0.732051 0.288540 0.966579 H\n0.496385 0.313933 0.559278 H\n0.979652 0.311589 0.188768 H\n0.767949 0.288540 0.466579 H\n0.003615 0.313933 0.059278 H\n0.039942 0.268755 0.604510 H\n0.327199 0.229197 0.889009 H\n0.460058 0.268755 0.104510 H\n0.172801 0.229197 0.389009 H\n0.802527 0.171114 0.993539 H\n0.697473 0.171114 0.493539 H\n0.130533 0.153585 0.639253 H\n0.597425 0.142096 0.801065 H\n0.717464 0.126970 0.693340 H\n0.369467 0.153585 0.139253 H\n0.902575 0.142096 0.301065 H\n0.782536 0.126970 0.193340 H\n0.148685 0.045157 0.876401 H\n0.908311 0.028794 0.869118 H\n0.351315 0.045157 0.376401 H\n0.591689 0.028794 0.369118 H\n0.985955 0.639981 0.877573 N\n0.514045 0.639981 0.377573 N\n0.485955 0.360019 0.622427 N\n0.014045 0.360019 0.122427 N\n0.524528 0.927535 0.659488 O\n0.975472 0.927535 0.159488 O\n0.185257 0.822359 0.754643 O\n0.314743 0.822359 0.254643 O\n0.604560 0.774701 0.837138 O\n0.349685 0.760245 0.541975 O\n0.895440 0.774701 0.337138 O\n0.150315 0.760245 0.041975 O\n0.744386 0.713564 0.647217 O\n0.755614 0.713564 0.147217 O\n0.361063 0.617289 0.732648 O\n0.138937 0.617289 0.232648 O\n0.861063 0.382711 0.767352 O\n0.638937 0.382711 0.267352 O\n0.244386 0.286436 0.852783 O\n0.255614 0.286436 0.352783 O\n0.849685 0.239755 0.958025 O\n0.104560 0.225299 0.662862 O\n0.650315 0.239755 0.458025 O\n0.395440 0.225299 0.162862 O\n0.685257 0.177641 0.745357 O\n0.814743 0.177641 0.245357 O\n0.024528 0.072465 0.840512 O\n0.475472 0.072465 0.340512 O\n0.696236 0.957269 0.910550 F\n0.298351 0.929136 0.931345 F\n0.803764 0.957269 0.410550 F\n0.201649 0.929136 0.431345 F\n0.955821 0.882456 0.589990 F\n0.544179 0.882456 0.089990 F\n0.444414 0.641597 0.987243 F\n0.055586 0.641597 0.487243 F\n0.619325 0.512291 0.867488 F\n0.752804 0.527735 0.558675 F\n0.252804 0.472265 0.941325 F\n0.119325 0.487709 0.632512 F\n0.880675 0.512291 0.367488 F\n0.747196 0.527735 0.058675 F\n0.247196 0.472265 0.441325 F\n0.380675 0.487709 0.132512 F\n0.944414 0.358403 0.512757 F\n0.555586 0.358403 0.012757 F\n0.455821 0.117544 0.910010 F\n0.044179 0.117544 0.410010 F\n0.798351 0.070864 0.568655 F\n0.196236 0.042731 0.589450 F\n0.701649 0.070864 0.068655 F\n0.303764 0.042731 0.089450 F\n",
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},
{
"id": "mp-1198264",
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"structure_string": "Cu2 H28 C4 N20 Cl4 O12\n1.0\n7.986045 0.000000 0.000000\n0.000000 13.140103 0.000000\n-3.401840 0.000000 7.182003\nCu H C N Cl O\n2 28 4 20 4 12\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.263778 0.445733 0.086375 H\n0.736222 0.945733 0.413625 H\n0.736222 0.554267 0.913625 H\n0.263778 0.054267 0.586375 H\n0.257548 0.629824 0.646784 H\n0.742452 0.129824 0.853216 H\n0.742452 0.370176 0.353216 H\n0.257548 0.870176 0.146784 H\n0.087880 0.679863 0.461246 H\n0.912120 0.179863 0.038754 H\n0.912120 0.320137 0.538754 H\n0.087880 0.820137 0.961246 H\n0.414571 0.548829 0.189379 H\n0.585429 0.048829 0.310621 H\n0.585429 0.451171 0.810621 H\n0.414571 0.951171 0.689379 H\n0.347122 0.657047 0.390660 H\n0.652878 0.157047 0.109340 H\n0.652878 0.342953 0.609340 H\n0.347122 0.842953 0.890660 H\n0.458803 0.206681 0.535276 H\n0.541197 0.706681 0.964724 H\n0.541197 0.793319 0.464724 H\n0.458803 0.293319 0.035276 H\n0.439014 0.283065 0.680260 H\n0.560986 0.783065 0.819740 H\n0.560986 0.716935 0.319740 H\n0.439014 0.216935 0.180260 H\n0.219082 0.517372 0.288595 C\n0.780918 0.017372 0.211405 C\n0.780918 0.482628 0.711405 C\n0.219082 0.982628 0.788595 C\n0.167085 0.615425 0.511233 N\n0.832915 0.115425 0.988767 N\n0.832915 0.384575 0.488767 N\n0.167085 0.884575 0.011233 N\n0.267644 0.596661 0.406025 N\n0.732356 0.096661 0.093975 N\n0.732356 0.403339 0.593975 N\n0.267644 0.903339 0.906025 N\n0.302273 0.505159 0.177053 N\n0.697727 0.005159 0.322947 N\n0.697727 0.494841 0.822947 N\n0.302273 0.994841 0.677053 N\n0.086605 0.455488 0.302025 N\n0.913395 0.955488 0.197975 N\n0.913395 0.544512 0.697975 N\n0.086605 0.044512 0.802025 N\n0.026705 0.371725 0.192526 N\n0.973295 0.871725 0.307474 N\n0.973295 0.628275 0.807474 N\n0.026705 0.128275 0.692526 N\n0.681120 0.606557 0.211625 Cl\n0.318880 0.106557 0.288375 Cl\n0.318880 0.393443 0.788375 Cl\n0.681120 0.893443 0.711625 Cl\n0.914634 0.316477 0.220691 O\n0.085366 0.816477 0.279309 O\n0.085366 0.683523 0.779309 O\n0.914634 0.183523 0.720691 O\n0.078994 0.351463 0.068743 O\n0.921006 0.851463 0.431257 O\n0.921006 0.648537 0.931257 O\n0.078994 0.148537 0.568743 O\n0.530504 0.247430 0.647586 O\n0.469496 0.747430 0.852414 O\n0.469496 0.752570 0.352414 O\n0.530504 0.252570 0.147586 O\n",
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},
{
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{
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"structure_string": "Mn4 Cu4 H40 Se8 Cl8 O40\n1.0\n7.214702 0.000000 0.000000\n0.000000 9.242635 0.000000\n0.000000 0.000000 18.734812\nMn Cu H Se Cl O\n4 4 40 8 8 40\ndirect\n0.933433 0.645806 0.250000 Mn\n0.566567 0.145806 0.250000 Mn\n0.066567 0.354194 0.750000 Mn\n0.433433 0.854194 0.750000 Mn\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.611574 0.562778 0.440188 H\n0.888426 0.062778 0.059812 H\n0.388426 0.437222 0.940188 H\n0.111574 0.937222 0.559812 H\n0.388426 0.437222 0.559812 H\n0.111574 0.937222 0.940188 H\n0.611574 0.562778 0.059812 H\n0.888426 0.062778 0.440188 H\n0.732412 0.824769 0.342920 H\n0.767588 0.324769 0.157080 H\n0.267588 0.175231 0.842920 H\n0.232412 0.675231 0.657080 H\n0.267588 0.175231 0.657080 H\n0.232412 0.675231 0.842920 H\n0.732412 0.824769 0.157080 H\n0.767588 0.324769 0.342920 H\n0.903692 0.770017 0.385981 H\n0.596308 0.270017 0.114019 H\n0.096308 0.229983 0.885981 H\n0.403692 0.729983 0.614019 H\n0.096308 0.229983 0.614019 H\n0.403692 0.729983 0.885981 H\n0.903692 0.770017 0.114019 H\n0.596308 0.270017 0.385981 H\n0.522659 0.652759 0.250000 H\n0.977341 0.152759 0.250000 H\n0.477341 0.347241 0.750000 H\n0.022659 0.847241 0.750000 H\n0.585735 0.491265 0.250000 H\n0.914265 0.991265 0.250000 H\n0.414265 0.508735 0.750000 H\n0.085735 0.008735 0.750000 H\n0.262217 0.814960 0.290908 H\n0.237783 0.314960 0.209092 H\n0.737783 0.185040 0.790908 H\n0.762217 0.685040 0.709092 H\n0.737783 0.185040 0.709092 H\n0.762217 0.685040 0.790908 H\n0.262217 0.814960 0.209092 H\n0.237783 0.314960 0.290908 H\n0.337046 0.691455 0.452853 Se\n0.162954 0.191455 0.047147 Se\n0.662954 0.308545 0.952853 Se\n0.837046 0.808545 0.547147 Se\n0.662954 0.308545 0.547147 Se\n0.837046 0.808545 0.952853 Se\n0.337046 0.691455 0.047147 Se\n0.162954 0.191455 0.452853 Se\n0.035350 0.463339 0.346467 Cl\n0.464650 0.963339 0.153533 Cl\n0.964650 0.536661 0.846467 Cl\n0.535350 0.036661 0.653533 Cl\n0.964650 0.536661 0.653533 Cl\n0.535350 0.036661 0.846467 Cl\n0.035350 0.463339 0.153533 Cl\n0.464650 0.963339 0.346467 Cl\n0.443583 0.790089 0.520326 O\n0.056417 0.290089 0.979674 O\n0.556417 0.209911 0.020326 O\n0.943583 0.709911 0.479674 O\n0.556417 0.209911 0.479674 O\n0.943583 0.709911 0.020326 O\n0.443583 0.790089 0.979674 O\n0.056417 0.290089 0.520326 O\n0.266728 0.540704 0.500845 O\n0.233272 0.040704 0.999155 O\n0.733272 0.459296 0.000845 O\n0.766728 0.959296 0.499155 O\n0.733272 0.459296 0.499155 O\n0.766728 0.959296 0.000845 O\n0.266728 0.540704 0.999155 O\n0.233272 0.040704 0.500845 O\n0.530724 0.619907 0.406583 O\n0.969276 0.119907 0.093417 O\n0.469276 0.380093 0.906583 O\n0.030724 0.880093 0.593417 O\n0.469276 0.380093 0.593417 O\n0.030724 0.880093 0.906583 O\n0.530724 0.619907 0.093417 O\n0.969276 0.119907 0.406583 O\n0.863710 0.798571 0.337165 O\n0.636290 0.298571 0.162835 O\n0.136290 0.201429 0.837165 O\n0.363710 0.701429 0.662835 O\n0.136290 0.201429 0.662835 O\n0.363710 0.701429 0.837165 O\n0.863710 0.798571 0.162835 O\n0.636290 0.298571 0.337165 O\n0.632409 0.589619 0.250000 O\n0.867591 0.089619 0.250000 O\n0.367591 0.410381 0.750000 O\n0.132409 0.910381 0.750000 O\n0.220577 0.755481 0.250000 O\n0.279423 0.255481 0.250000 O\n0.779423 0.244519 0.750000 O\n0.720577 0.744519 0.750000 O\n",
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{
"id": "mp-573080",
"created_at": "2022-09-04T14:39:35.214292Z",
"structure_string": "As12 H36 Rh4 C12 Cl12 O12\n1.0\n9.126630 0.000000 0.000000\n0.000000 9.191889 0.000000\n0.000000 6.688174 15.796975\nAs H Rh C Cl O\n12 36 4 12 12 12\ndirect\n0.359664 0.766990 0.578182 As\n0.282003 0.121709 0.524745 As\n0.717997 0.878291 0.475255 As\n0.217997 0.121709 0.024745 As\n0.859664 0.233010 0.921818 As\n0.140336 0.766990 0.078182 As\n0.416543 0.933326 0.385120 As\n0.782003 0.878291 0.975255 As\n0.583457 0.066674 0.614880 As\n0.916543 0.066674 0.114880 As\n0.083457 0.933326 0.885120 As\n0.640336 0.233010 0.421818 As\n0.219483 0.986899 0.751323 H\n0.213572 0.486334 0.121640 H\n0.713572 0.513666 0.378360 H\n0.786428 0.513666 0.878360 H\n0.272979 0.546935 0.709388 H\n0.284901 0.777541 0.316139 H\n0.612877 0.653596 0.998618 H\n0.784901 0.222459 0.183861 H\n0.899789 0.797798 0.390413 H\n0.554245 0.126624 0.743354 H\n0.100211 0.202202 0.609587 H\n0.215099 0.777541 0.816139 H\n0.727021 0.453065 0.290612 H\n0.387123 0.346404 0.001382 H\n0.486951 0.164053 0.024574 H\n0.867159 0.392959 0.371428 H\n0.715099 0.222459 0.683861 H\n0.632841 0.392959 0.871428 H\n0.280517 0.986899 0.251323 H\n0.227021 0.546935 0.209388 H\n0.013049 0.164053 0.524574 H\n0.054245 0.873376 0.756646 H\n0.945755 0.126624 0.243354 H\n0.887123 0.653596 0.498618 H\n0.772979 0.453065 0.790612 H\n0.286428 0.486334 0.621640 H\n0.112877 0.346404 0.501382 H\n0.600211 0.797798 0.890413 H\n0.367159 0.607041 0.128572 H\n0.513049 0.835947 0.975426 H\n0.780517 0.013101 0.248677 H\n0.986951 0.835947 0.475426 H\n0.399789 0.202202 0.109587 H\n0.132841 0.607041 0.628572 H\n0.445755 0.873376 0.256646 H\n0.719483 0.013101 0.748677 H\n0.605312 0.812357 0.609616 Rh\n0.894688 0.812357 0.109616 Rh\n0.105312 0.187643 0.890384 Rh\n0.394688 0.187643 0.390384 Rh\n0.750894 0.421021 0.357849 C\n0.151566 0.887214 0.790636 C\n0.394799 0.220841 0.042492 C\n0.651566 0.112786 0.709364 C\n0.105201 0.220841 0.542492 C\n0.749106 0.421021 0.857849 C\n0.605201 0.779159 0.957508 C\n0.250894 0.578979 0.142151 C\n0.894799 0.779159 0.457508 C\n0.348434 0.887214 0.290636 C\n0.249106 0.578979 0.642151 C\n0.848434 0.112786 0.209364 C\n0.509037 0.732131 0.751453 Cl\n0.490963 0.267869 0.248547 Cl\n0.144840 0.166047 0.350289 Cl\n0.855160 0.833953 0.649711 Cl\n0.135662 0.452166 0.884625 Cl\n0.364338 0.452166 0.384625 Cl\n0.635662 0.547834 0.615375 Cl\n0.644840 0.833953 0.149711 Cl\n0.864338 0.547834 0.115375 Cl\n0.990963 0.732131 0.251453 Cl\n0.009037 0.267869 0.748547 Cl\n0.355160 0.166047 0.850289 Cl\n0.897776 0.856820 0.894453 O\n0.770983 0.083629 0.421993 O\n0.397776 0.143180 0.605547 O\n0.170792 0.774649 0.972132 O\n0.829208 0.225351 0.027868 O\n0.670792 0.225351 0.527868 O\n0.229017 0.916371 0.578007 O\n0.602224 0.856820 0.394453 O\n0.102224 0.143180 0.105547 O\n0.729017 0.083629 0.921993 O\n0.329208 0.774649 0.472132 O\n0.270983 0.916371 0.078007 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"As",
"H",
"Rh",
"C",
"Cl",
"O"
],
"chemical_system": "As-C-Cl-H-O-Rh",
"density": 2.6420348944383076,
"density_atomic": 0.06640389066013827,
"volume": 1325.2235543003462,
"volume_molar": 9.06895770734567,
"formula_full": "As12 H36 Rh4 C12 Cl12 O12",
"formula_reduced": "As3H9RhC3(ClO)3",
"formula_anonymous": "AB3C3D3E3F9",
"energy": -460.71251164,
"energy_per_atom": -5.235369450454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.10051164,
"band_gap": 2.2471,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014518,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.573000Z",
"spacegroup": 14
}
]
}