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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12092",
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"results": [
{
"id": "mp-1217216",
"created_at": "2022-09-04T14:47:19.201603Z",
"structure_string": "Zn28 Cd8 P24 O96\n1.0\n0.000265 -0.006473 5.997591\n27.274817 -0.138885 1.821019\n-0.058519 11.595259 -0.012248\nZn Cd P O\n28 8 24 96\ndirect\n0.495859 0.124162 0.303193 Zn\n0.166125 0.457294 0.302376 Zn\n0.833208 0.790924 0.302171 Zn\n0.668361 0.209259 0.805681 Zn\n0.334354 0.542970 0.805894 Zn\n0.004304 0.876021 0.803679 Zn\n0.168340 0.209762 0.697304 Zn\n0.834753 0.543463 0.697466 Zn\n0.501138 0.876996 0.696419 Zn\n0.997324 0.122551 0.196063 Zn\n0.669473 0.456459 0.193475 Zn\n0.336550 0.790295 0.192999 Zn\n0.591865 0.227992 0.448212 Zn\n0.258728 0.562062 0.446749 Zn\n0.925901 0.896133 0.448656 Zn\n0.573644 0.103811 0.949692 Zn\n0.241010 0.436874 0.949021 Zn\n0.907417 0.770275 0.948814 Zn\n0.074643 0.099999 0.553065 Zn\n0.740769 0.435648 0.547886 Zn\n0.407949 0.768902 0.547720 Zn\n0.092488 0.231415 0.058509 Zn\n0.758119 0.565226 0.058511 Zn\n0.424860 0.900946 0.052589 Zn\n0.547402 0.312629 0.116994 Zn\n0.213896 0.646007 0.117062 Zn\n0.878384 0.979392 0.117165 Zn\n0.624275 0.019492 0.617458 Zn\n0.326872 0.351094 0.621983 Cd\n0.993543 0.684450 0.621970 Cd\n0.151232 0.018543 0.880045 Cd\n0.823954 0.351715 0.880131 Cd\n0.490335 0.685263 0.880257 Cd\n0.009698 0.314797 0.376891 Cd\n0.676361 0.648439 0.376849 Cd\n0.348240 0.981476 0.379132 Cd\n0.859501 0.035195 0.362700 P\n0.525427 0.369173 0.356621 P\n0.192066 0.702686 0.356248 P\n0.301740 0.297009 0.870796 P\n0.968111 0.630690 0.870962 P\n0.639928 0.965065 0.862872 P\n0.804486 0.296438 0.635735 P\n0.471189 0.629922 0.635758 P\n0.138379 0.964958 0.636172 P\n0.361375 0.035201 0.135981 P\n0.030642 0.368388 0.135602 P\n0.697290 0.701878 0.135573 P\n0.604085 0.203204 0.092746 P\n0.269717 0.536843 0.092251 P\n0.936567 0.870750 0.090573 P\n0.562748 0.129585 0.591662 P\n0.227779 0.464399 0.590092 P\n0.895040 0.797613 0.589262 P\n0.061578 0.131629 0.910435 P\n0.728314 0.465187 0.909748 P\n0.394696 0.798898 0.909862 P\n0.104359 0.201415 0.410939 P\n0.771168 0.535307 0.409569 P\n0.437755 0.868759 0.409623 P\n0.576968 0.152216 0.467467 O\n0.245181 0.486392 0.465371 O\n0.912205 0.819862 0.464850 O\n0.588471 0.180935 0.967070 O\n0.254651 0.514358 0.966650 O\n0.922406 0.847519 0.966048 O\n0.086952 0.179011 0.535379 O\n0.752777 0.513213 0.534336 O\n0.419407 0.846481 0.534267 O\n0.079464 0.153947 0.036168 O\n0.745950 0.487460 0.035641 O\n0.412318 0.821605 0.035244 O\n0.659099 0.026615 0.443161 O\n0.315470 0.360997 0.428953 O\n0.982267 0.694500 0.428660 O\n0.510323 0.304904 0.946729 O\n0.176728 0.638513 0.946845 O\n0.841134 0.973765 0.943281 O\n0.021150 0.304489 0.568474 O\n0.687958 0.637885 0.568503 O\n0.359850 0.973992 0.571306 O\n0.138851 0.026052 0.071536 O\n0.808061 0.359877 0.070355 O\n0.474634 0.693383 0.070439 O\n0.282146 0.239631 0.405440 O\n0.948810 0.573457 0.404319 O\n0.615592 0.906871 0.405048 O\n0.883093 0.093565 0.904547 O\n0.550781 0.426813 0.903592 O\n0.217525 0.760417 0.903864 O\n0.386634 0.090591 0.596604 O\n0.050348 0.425997 0.594813 O\n0.717512 0.759194 0.594045 O\n0.780415 0.242150 0.099997 O\n0.446151 0.575768 0.099371 O\n0.113288 0.909806 0.096353 O\n0.384637 0.231935 0.129006 O\n0.050536 0.565744 0.128151 O\n0.717027 0.900402 0.124246 O\n0.783494 0.100875 0.625633 O\n0.451076 0.436457 0.624784 O\n0.118175 0.769553 0.624051 O\n0.282785 0.103150 0.874121 O\n0.950081 0.437055 0.873409 O\n0.616339 0.770724 0.873414 O\n0.882450 0.229616 0.374711 O\n0.549405 0.563392 0.373163 O\n0.216515 0.897008 0.373558 O\n0.663971 0.159917 0.176294 O\n0.329421 0.493810 0.176023 O\n0.994610 0.828384 0.176489 O\n0.502644 0.172649 0.677992 O\n0.168538 0.507484 0.676282 O\n0.836223 0.840525 0.675575 O\n0.003350 0.174354 0.825017 O\n0.669141 0.507975 0.824943 O\n0.335371 0.841631 0.824634 O\n0.163384 0.158668 0.324079 O\n0.830704 0.492117 0.323878 O\n0.497329 0.825649 0.323657 O\n0.788785 0.080689 0.285870 O\n0.463238 0.414720 0.279085 O\n0.130383 0.748294 0.278580 O\n0.374839 0.254158 0.784099 O\n0.041118 0.587862 0.784317 O\n0.710895 0.919309 0.785159 O\n0.869143 0.253465 0.720826 O\n0.535719 0.586969 0.720891 O\n0.204287 0.921048 0.719260 O\n0.294702 0.079300 0.220207 O\n0.964760 0.412199 0.220888 O\n0.631739 0.745745 0.220817 O\n0.069230 0.046692 0.434986 O\n0.727046 0.380162 0.435879 O\n0.393850 0.713537 0.435524 O\n0.097993 0.282822 0.941808 O\n0.764071 0.616497 0.941704 O\n0.430815 0.953683 0.934793 O\n0.608170 0.282870 0.557098 O\n0.274954 0.616390 0.557031 O\n0.947296 0.950976 0.555593 O\n0.550597 0.049447 0.055668 O\n0.220146 0.382772 0.055672 O\n0.886765 0.716237 0.055564 O\n0.604442 0.323907 0.281940 O\n0.270821 0.657324 0.281841 O\n0.928058 0.990281 0.285009 O\n0.571884 0.009644 0.785819 O\n0.220396 0.343623 0.803693 O\n0.886961 0.677312 0.803840 O\n0.047113 0.011385 0.701879 O\n0.712744 0.343262 0.701706 O\n0.379503 0.676723 0.701774 O\n0.120715 0.321943 0.199324 O\n0.787261 0.655409 0.199203 O\n0.452469 0.989113 0.200954 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Zn",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-Zn",
"density": 4.38616560011278,
"density_atomic": 0.0822466527591464,
"volume": 1896.733724311373,
"volume_molar": 7.322049661565463,
"formula_full": "Zn28 Cd8 P24 O96",
"formula_reduced": "Zn7Cd2(PO4)6",
"formula_anonymous": "A2B6C7D24",
"energy": -1009.74725987,
"energy_per_atom": -6.472738845320513,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -943.79525987,
"band_gap": 3.0194,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.055000Z",
"spacegroup": 1
},
{
"id": "mp-1076487",
"created_at": "2022-09-04T14:45:23.868944Z",
"structure_string": "Sr28 Ca4 Mn4 Fe28 O80\n1.0\n0.000967 -0.013074 11.169278\n11.465600 0.006074 0.001014\n-5.725018 15.701570 -5.603447\nSr Ca Mn Fe O\n28 4 4 28 80\ndirect\n0.306201 0.061448 0.609031 Sr\n0.306695 0.559407 0.607957 Sr\n0.806750 0.064052 0.609042 Sr\n0.805596 0.564983 0.109318 Sr\n0.807277 0.561685 0.608174 Sr\n0.195796 0.434274 0.389666 Sr\n0.197998 0.438762 0.891546 Sr\n0.196283 0.936654 0.388737 Sr\n0.198234 0.937543 0.894079 Sr\n0.696185 0.435462 0.390446 Sr\n0.699184 0.440467 0.891546 Sr\n0.696210 0.936456 0.390332 Sr\n0.700198 0.938221 0.893930 Sr\n0.056231 0.294942 0.110071 Sr\n0.057487 0.297755 0.609644 Sr\n0.055593 0.794501 0.607443 Sr\n0.556641 0.294862 0.109889 Sr\n0.557717 0.299135 0.609465 Sr\n0.555387 0.794874 0.109991 Sr\n0.555857 0.795462 0.607089 Sr\n0.445415 0.203180 0.387957 Sr\n0.446681 0.202701 0.891808 Sr\n0.445028 0.703745 0.387959 Sr\n0.448890 0.702318 0.893223 Sr\n0.946023 0.202760 0.388644 Sr\n0.948778 0.205508 0.892447 Sr\n0.946079 0.704279 0.389405 Sr\n0.950373 0.704870 0.893512 Sr\n0.302151 0.066089 0.105553 Ca\n0.304090 0.566852 0.105013 Ca\n0.801710 0.066324 0.105505 Ca\n0.054456 0.787920 0.105879 Ca\n0.111828 0.596959 0.751142 Mn\n0.611701 0.600415 0.750973 Mn\n0.363371 0.405678 0.750865 Mn\n0.360408 0.902167 0.750685 Mn\n0.008317 0.002459 0.006909 Fe\n0.003983 0.999855 0.498861 Fe\n0.007231 0.502254 0.003724 Fe\n0.003654 0.498830 0.499411 Fe\n0.505717 0.002219 0.003947 Fe\n0.503647 0.000779 0.499616 Fe\n0.504524 0.500580 0.001310 Fe\n0.503673 0.499693 0.499755 Fe\n0.256844 0.252142 0.004518 Fe\n0.254531 0.249745 0.500768 Fe\n0.256012 0.751909 0.004473 Fe\n0.253183 0.749970 0.498939 Fe\n0.755321 0.250503 0.001445 Fe\n0.754020 0.249804 0.499833 Fe\n0.756924 0.752304 0.003836 Fe\n0.753276 0.749573 0.499158 Fe\n0.103008 0.085027 0.245134 Fe\n0.109541 0.086740 0.750945 Fe\n0.109015 0.592082 0.249038 Fe\n0.603751 0.088660 0.247244 Fe\n0.610239 0.089734 0.750641 Fe\n0.603725 0.589595 0.247998 Fe\n0.356461 0.409023 0.247266 Fe\n0.351179 0.907856 0.245363 Fe\n0.857369 0.407405 0.249214 Fe\n0.861425 0.412924 0.750898 Fe\n0.856927 0.912253 0.247352 Fe\n0.859061 0.908017 0.750856 Fe\n0.123555 0.121009 0.490665 O\n0.126222 0.121616 0.992738 O\n0.123280 0.621461 0.490988 O\n0.126749 0.623920 0.996305 O\n0.623874 0.121950 0.491191 O\n0.626757 0.122106 0.993042 O\n0.623508 0.622548 0.491691 O\n0.625760 0.624279 0.994068 O\n0.137473 0.382363 0.013648 O\n0.131295 0.376168 0.505658 O\n0.136737 0.880982 0.016406 O\n0.131293 0.877994 0.506681 O\n0.632889 0.377032 0.009023 O\n0.632120 0.376833 0.507160 O\n0.636540 0.882556 0.011917 O\n0.631902 0.878097 0.507764 O\n0.374115 0.119583 0.491373 O\n0.375228 0.121138 0.994704 O\n0.373272 0.620142 0.490969 O\n0.374834 0.620319 0.995184 O\n0.873887 0.119117 0.491030 O\n0.874651 0.118717 0.993661 O\n0.873139 0.619277 0.490154 O\n0.878530 0.622270 0.994610 O\n0.382955 0.384294 0.013563 O\n0.380497 0.378114 0.504356 O\n0.382629 0.884760 0.013206 O\n0.382674 0.880563 0.507262 O\n0.884386 0.381408 0.010505 O\n0.881037 0.378175 0.506106 O\n0.886668 0.883769 0.014784 O\n0.882242 0.880084 0.507576 O\n0.089049 0.098594 0.139095 O\n0.083774 0.094914 0.641096 O\n0.085493 0.603575 0.140988 O\n0.074851 0.584999 0.634995 O\n0.589101 0.096042 0.139420 O\n0.582326 0.096647 0.640324 O\n0.585874 0.596453 0.140139 O\n0.573475 0.586350 0.634663 O\n0.442309 0.406414 0.358026 O\n0.441748 0.413870 0.866971 O\n0.438057 0.907179 0.357387 O\n0.438771 0.913116 0.865734 O\n0.940918 0.403639 0.359352 O\n0.945657 0.405922 0.861675 O\n0.941572 0.906621 0.358020 O\n0.942256 0.902838 0.860940 O\n0.331886 0.283603 0.141090 O\n0.326593 0.298503 0.634280 O\n0.334340 0.783271 0.141028 O\n0.324117 0.799270 0.635893 O\n0.831912 0.286473 0.140775 O\n0.833816 0.295434 0.639747 O\n0.836380 0.792373 0.140443 O\n0.831298 0.793981 0.639966 O\n0.188667 0.199157 0.355836 O\n0.193303 0.205141 0.860178 O\n0.191320 0.706184 0.359847 O\n0.190107 0.701638 0.866984 O\n0.686543 0.203287 0.357955 O\n0.693576 0.206857 0.860607 O\n0.686898 0.704682 0.358974 O\n0.691355 0.703768 0.866834 O\n0.426596 0.056976 0.239936 O\n0.441439 0.054730 0.750861 O\n0.427465 0.558200 0.240589 O\n0.440331 0.566100 0.751076 O\n0.926865 0.062093 0.241062 O\n0.936592 0.059715 0.750874 O\n0.937493 0.556526 0.248583 O\n0.934397 0.565136 0.750924 O\n0.186059 0.441298 0.249222 O\n0.191075 0.444581 0.750698 O\n0.175181 0.929798 0.240987 O\n0.182643 0.933893 0.750861 O\n0.686182 0.441168 0.249810 O\n0.692573 0.443994 0.750657 O\n0.685188 0.940077 0.249626 O\n0.686819 0.937631 0.750567 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.689249365095999,
"density_atomic": 0.07163001810031623,
"volume": 2010.3303589611166,
"volume_molar": 8.407286385948035,
"formula_full": "Sr28 Ca4 Mn4 Fe28 O80",
"formula_reduced": "Sr7CaMnFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1068.86149737,
"energy_per_atom": -7.422649287291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -944.06149737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 155.6860103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.513000Z",
"spacegroup": 1
},
{
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},
{
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},
{
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"structure_string": "Cu8 H96 C40 S32 N8\n1.0\n14.168328 0.000000 0.000000\n0.000000 14.168328 0.000000\n0.000000 0.000000 11.490212\nCu H C S N\n8 96 40 32 8\ndirect\n0.414970 0.439949 0.416575 Cu\n0.914970 0.060051 0.083425 Cu\n0.585030 0.560051 0.416575 Cu\n0.085030 0.939949 0.083425 Cu\n0.439949 0.585030 0.583425 Cu\n0.060051 0.085030 0.916575 Cu\n0.560051 0.414970 0.583425 Cu\n0.939949 0.914970 0.916575 Cu\n0.038828 0.766100 0.363822 H\n0.538828 0.733900 0.136178 H\n0.961172 0.233900 0.363822 H\n0.461172 0.266100 0.136178 H\n0.766100 0.961172 0.636178 H\n0.733900 0.461172 0.863822 H\n0.233900 0.038828 0.636178 H\n0.266100 0.538828 0.863822 H\n0.943600 0.850551 0.364540 H\n0.443600 0.649449 0.135460 H\n0.056400 0.149449 0.364540 H\n0.556400 0.350551 0.135460 H\n0.850551 0.056400 0.635460 H\n0.649449 0.556400 0.864540 H\n0.149449 0.943600 0.635460 H\n0.350551 0.443600 0.864540 H\n0.003183 0.820484 0.498921 H\n0.503183 0.679516 0.001079 H\n0.996817 0.179516 0.498921 H\n0.496817 0.320484 0.001079 H\n0.820484 0.996817 0.501079 H\n0.679516 0.496817 0.998921 H\n0.179516 0.003183 0.501079 H\n0.320484 0.503183 0.998921 H\n0.978954 0.669469 0.588751 H\n0.478954 0.830531 0.911249 H\n0.021046 0.330531 0.588751 H\n0.521046 0.169469 0.911249 H\n0.669469 0.021046 0.411249 H\n0.830531 0.521046 0.088751 H\n0.330531 0.978954 0.411249 H\n0.169469 0.478954 0.088751 H\n0.910473 0.580402 0.513170 H\n0.410473 0.919598 0.986830 H\n0.089527 0.419598 0.513170 H\n0.589527 0.080402 0.986830 H\n0.580402 0.089527 0.486830 H\n0.919598 0.589527 0.013170 H\n0.419598 0.910473 0.486830 H\n0.080402 0.410473 0.013170 H\n0.023241 0.619024 0.456897 H\n0.523241 0.880976 0.043103 H\n0.976759 0.380976 0.456897 H\n0.476759 0.119024 0.043103 H\n0.619024 0.976759 0.543103 H\n0.880976 0.476759 0.956897 H\n0.380976 0.023241 0.543103 H\n0.119024 0.523241 0.956897 H\n0.793409 0.808125 0.456536 H\n0.293409 0.691875 0.043464 H\n0.206591 0.191875 0.456536 H\n0.706591 0.308125 0.043464 H\n0.808125 0.206591 0.543464 H\n0.691875 0.706591 0.956536 H\n0.191875 0.793409 0.543464 H\n0.308125 0.293409 0.956536 H\n0.778343 0.692077 0.515419 H\n0.278343 0.807923 0.984581 H\n0.221657 0.307923 0.515419 H\n0.721657 0.192077 0.984581 H\n0.692077 0.221657 0.484581 H\n0.807923 0.721657 0.015419 H\n0.307923 0.778343 0.484581 H\n0.192077 0.278343 0.015419 H\n0.853808 0.774841 0.589567 H\n0.353808 0.725159 0.910433 H\n0.146192 0.225159 0.589567 H\n0.646192 0.274841 0.910433 H\n0.774841 0.146192 0.410433 H\n0.725159 0.646192 0.089567 H\n0.225159 0.853808 0.410433 H\n0.274841 0.353808 0.089567 H\n0.934184 0.642231 0.277089 H\n0.434184 0.857769 0.222911 H\n0.065816 0.357769 0.277089 H\n0.565816 0.142231 0.222911 H\n0.642231 0.065816 0.722911 H\n0.857769 0.565816 0.777089 H\n0.357769 0.934184 0.722911 H\n0.142231 0.434184 0.777089 H\n0.818722 0.626682 0.340197 H\n0.318722 0.873318 0.159803 H\n0.181278 0.373318 0.340197 H\n0.681278 0.126682 0.159803 H\n0.626682 0.181278 0.659803 H\n0.873318 0.681278 0.840197 H\n0.373318 0.818722 0.659803 H\n0.126682 0.318722 0.840197 H\n0.848246 0.735664 0.269322 H\n0.348246 0.764336 0.230678 H\n0.151754 0.264336 0.269322 H\n0.651754 0.235664 0.230678 H\n0.735664 0.151754 0.730678 H\n0.764336 0.651754 0.769322 H\n0.264336 0.848246 0.730678 H\n0.235664 0.348246 0.769322 H\n0.249277 0.569119 0.321973 C\n0.749277 0.930881 0.178027 C\n0.750723 0.430881 0.321973 C\n0.250723 0.069119 0.178027 C\n0.569119 0.750723 0.678027 C\n0.930881 0.250723 0.821973 C\n0.430881 0.249277 0.678027 C\n0.069119 0.749277 0.821973 C\n0.979351 0.794682 0.413818 C\n0.479351 0.705318 0.086182 C\n0.020649 0.205318 0.413818 C\n0.520649 0.294682 0.086182 C\n0.794682 0.020649 0.586182 C\n0.705318 0.520649 0.913818 C\n0.205318 0.979351 0.586182 C\n0.294682 0.479351 0.913818 C\n0.959299 0.639954 0.503697 C\n0.459299 0.860046 0.996303 C\n0.040701 0.360046 0.503697 C\n0.540701 0.139954 0.996303 C\n0.639954 0.040701 0.496303 C\n0.860046 0.540701 0.003697 C\n0.360046 0.959299 0.496303 C\n0.139954 0.459299 0.003697 C\n0.827809 0.751006 0.504770 C\n0.327809 0.748994 0.995230 C\n0.172191 0.248994 0.504770 C\n0.672191 0.251006 0.995230 C\n0.751006 0.172191 0.495230 C\n0.748994 0.672191 0.004770 C\n0.248994 0.827809 0.495230 C\n0.251006 0.327809 0.004770 C\n0.875500 0.676848 0.321474 C\n0.375500 0.823152 0.178526 C\n0.124500 0.323152 0.321474 C\n0.624500 0.176848 0.178526 C\n0.676848 0.124500 0.678526 C\n0.823152 0.624500 0.821474 C\n0.323152 0.875500 0.678526 C\n0.176848 0.375500 0.821474 C\n0.343472 0.508932 0.265891 S\n0.843472 0.991068 0.234109 S\n0.656528 0.491068 0.265891 S\n0.156528 0.008932 0.234109 S\n0.508932 0.656528 0.734109 S\n0.991068 0.156528 0.765891 S\n0.491068 0.343472 0.734109 S\n0.008932 0.843472 0.765891 S\n0.317508 0.487419 0.562749 S\n0.817508 0.012581 0.937251 S\n0.682492 0.512581 0.562749 S\n0.182492 0.987419 0.937251 S\n0.487419 0.682492 0.437251 S\n0.012581 0.182492 0.062749 S\n0.512581 0.317508 0.437251 S\n0.987419 0.817508 0.062749 S\n0.221388 0.569138 0.470194 S\n0.721388 0.930862 0.029806 S\n0.778612 0.430862 0.470194 S\n0.278612 0.069138 0.029806 S\n0.569138 0.778612 0.529806 S\n0.930862 0.278612 0.970194 S\n0.430862 0.221388 0.529806 S\n0.069138 0.721388 0.970194 S\n0.172560 0.636354 0.245540 S\n0.672560 0.863646 0.254460 S\n0.827440 0.363646 0.245540 S\n0.327440 0.136354 0.254460 S\n0.636354 0.827440 0.754460 S\n0.863646 0.327440 0.745540 S\n0.363646 0.172560 0.754460 S\n0.136354 0.672560 0.745540 S\n0.910570 0.715898 0.435479 N\n0.410570 0.784102 0.064521 N\n0.089430 0.284102 0.435479 N\n0.589430 0.215898 0.064521 N\n0.715898 0.089430 0.564521 N\n0.784102 0.589430 0.935479 N\n0.284102 0.910570 0.564521 N\n0.215898 0.410570 0.935479 N\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-Cu-H-N-S",
"density": 1.6008788004108798,
"density_atomic": 0.07977238501515947,
"volume": 2306.562602647943,
"volume_molar": 7.549154709183621,
"formula_full": "Cu8 H96 C40 S32 N8",
"formula_reduced": "CuH12C5S4N",
"formula_anonymous": "ABC4D5E12",
"energy": -964.3080814800002,
"energy_per_atom": -5.240804790652175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -945.32408148,
"band_gap": 1.6568999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.332000Z",
"spacegroup": 114
}
]
}