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{
"count": 146323,
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"results": [
{
"id": "mp-1176364",
"created_at": "2022-09-04T14:39:28.185677Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.641840 0.000000 0.000000\n-0.080373 8.773772 0.000000\n-0.000491 -0.332452 10.192341\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.247410 0.917231 0.879040 Na\n0.247119 0.915594 0.381048 Na\n0.999122 0.740170 0.121087 Na\n0.500629 0.740686 0.122182 Na\n0.502001 0.254183 0.875757 Na\n0.502288 0.259483 0.376310 Na\n0.022609 0.726171 0.618683 Li\n0.476033 0.725394 0.619758 Li\n0.981201 0.271893 0.882852 Li\n0.983057 0.274101 0.382580 Li\n0.766570 0.090616 0.624637 Li\n0.765140 0.093865 0.126648 Li\n0.749169 0.643012 0.881107 Fe\n0.749913 0.651156 0.397623 Fe\n0.244077 0.348198 0.611948 Fe\n0.244242 0.351873 0.107412 Fe\n0.244417 0.586953 0.847243 P\n0.244046 0.582591 0.359500 P\n0.753836 0.408718 0.649360 P\n0.752257 0.408181 0.145432 P\n0.758540 0.953647 0.861607 C\n0.759882 0.955201 0.364001 C\n0.246836 0.047883 0.634858 C\n0.246025 0.059829 0.137609 C\n0.250382 0.899717 0.639451 O\n0.252272 0.913369 0.147485 O\n0.752221 0.919570 0.985073 O\n0.753652 0.914874 0.485538 O\n0.746061 0.845198 0.771000 O\n0.749174 0.849902 0.270125 O\n0.063013 0.686369 0.889983 O\n0.434639 0.675909 0.894654 O\n0.062980 0.683672 0.405653 O\n0.435792 0.671423 0.410378 O\n0.248828 0.572218 0.692620 O\n0.752540 0.574129 0.597239 O\n0.248921 0.568146 0.206813 O\n0.747198 0.564177 0.079137 O\n0.232625 0.424837 0.903560 O\n0.777426 0.422258 0.801967 O\n0.229842 0.420968 0.414481 O\n0.774546 0.433232 0.297261 O\n0.559480 0.316806 0.614669 O\n0.926809 0.309302 0.590397 O\n0.559426 0.311033 0.115126 O\n0.928508 0.307153 0.091625 O\n0.238415 0.133454 0.741275 O\n0.234852 0.148902 0.241795 O\n0.251045 0.115172 0.522885 O\n0.250559 0.120373 0.022657 O\n0.776496 0.094100 0.826166 O\n0.775876 0.097104 0.332704 O\n",
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"elements": [
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"Li",
"Fe",
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"C",
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],
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"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
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"energy": -369.96910792,
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"updated_at": "2021-11-28T01:34:37.186000Z",
"spacegroup": 1
},
{
"id": "mp-1227584",
"created_at": "2022-09-04T14:39:31.746708Z",
"structure_string": "Ca8 Al9 Fe3 Si12 H4 O52\n1.0\n5.694421 0.000000 0.000000\n0.000000 8.993386 0.000000\n0.000000 0.132281 18.591482\nCa Al Fe Si H O\n8 9 3 12 4 52\ndirect\n0.000000 0.895855 0.709751 Ca\n0.000000 0.394549 0.210542 Ca\n0.500000 0.605028 0.790158 Ca\n0.500000 0.105286 0.289891 Ca\n0.000000 0.181255 0.576844 Ca\n0.000000 0.681687 0.076908 Ca\n0.500000 0.318185 0.923270 Ca\n0.500000 0.818333 0.424228 Ca\n0.749457 0.249256 0.749578 Al\n0.749907 0.750025 0.250153 Al\n0.250543 0.249256 0.749578 Al\n0.250093 0.750025 0.250153 Al\n0.749471 0.502823 0.501031 Al\n0.750079 0.000067 0.000073 Al\n0.249921 0.000067 0.000073 Al\n0.250529 0.502823 0.501031 Al\n0.500000 0.676380 0.614579 Al\n0.500000 0.181039 0.111829 Fe\n0.000000 0.818873 0.888335 Fe\n0.000000 0.319916 0.388779 Fe\n0.000000 0.526578 0.658164 Si\n0.000000 0.024323 0.159477 Si\n0.500000 0.975706 0.840612 Si\n0.500000 0.475653 0.340969 Si\n0.000000 0.814721 0.523596 Si\n0.000000 0.314479 0.022988 Si\n0.500000 0.685611 0.977022 Si\n0.500000 0.185856 0.477266 Si\n0.500000 0.041180 0.636555 Si\n0.500000 0.548565 0.137534 Si\n0.000000 0.451252 0.862335 Si\n0.000000 0.951561 0.362689 Si\n0.500000 0.393204 0.663413 H\n0.500000 0.892721 0.163603 H\n0.000000 0.107607 0.836131 H\n0.000000 0.607258 0.336388 H\n0.500000 0.496845 0.566407 O\n0.500000 0.985811 0.064112 O\n0.000000 0.014141 0.935770 O\n0.000000 0.514964 0.436436 O\n0.763796 0.626771 0.675111 O\n0.768785 0.125822 0.178732 O\n0.269012 0.874045 0.820988 O\n0.268732 0.374346 0.321332 O\n0.730988 0.874045 0.820988 O\n0.731268 0.374346 0.321332 O\n0.236204 0.626771 0.675111 O\n0.231215 0.125822 0.178732 O\n0.000000 0.468854 0.572562 O\n0.000000 0.969449 0.072960 O\n0.500000 0.030485 0.927010 O\n0.500000 0.530629 0.427553 O\n0.500000 0.368028 0.715076 O\n0.500000 0.868448 0.215311 O\n0.000000 0.131958 0.784396 O\n0.000000 0.631402 0.284652 O\n0.500000 0.863584 0.648009 O\n0.500000 0.372909 0.153809 O\n0.000000 0.627037 0.845645 O\n0.000000 0.127480 0.346486 O\n0.000000 0.926400 0.589220 O\n0.000000 0.424784 0.089150 O\n0.500000 0.575372 0.910748 O\n0.500000 0.075815 0.410933 O\n0.000000 0.364645 0.702792 O\n0.000000 0.862304 0.202934 O\n0.500000 0.137791 0.797217 O\n0.500000 0.637386 0.297115 O\n0.754336 0.713877 0.521094 O\n0.755493 0.212381 0.019313 O\n0.255347 0.787593 0.980477 O\n0.257294 0.289302 0.481738 O\n0.744653 0.787593 0.980477 O\n0.742706 0.289302 0.481738 O\n0.245664 0.713877 0.521094 O\n0.244507 0.212381 0.019313 O\n0.734823 0.120070 0.670771 O\n0.737142 0.625531 0.170150 O\n0.237310 0.374463 0.829641 O\n0.237165 0.874677 0.329857 O\n0.762690 0.374463 0.829641 O\n0.762835 0.874677 0.329857 O\n0.265177 0.120070 0.670771 O\n0.262858 0.625531 0.170150 O\n0.500000 0.079949 0.550055 O\n0.500000 0.580591 0.050202 O\n0.000000 0.419539 0.949657 O\n0.000000 0.918640 0.449849 O\n",
"nsites": 88,
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"elements": [
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"Fe",
"Si",
"H",
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],
"chemical_system": "Al-Ca-Fe-H-O-Si",
"density": 3.3207306569484696,
"density_atomic": 0.09242636123777984,
"volume": 952.1093205606959,
"volume_molar": 6.515609485595991,
"formula_full": "Ca8 Al9 Fe3 Si12 H4 O52",
"formula_reduced": "Ca8Al9Fe3Si12(HO13)4",
"formula_anonymous": "A3B4C8D9E12F52",
"energy": -686.3200717599999,
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"updated_at": "2021-11-28T01:34:40.764000Z",
"spacegroup": 6
},
{
"id": "mp-760191",
"created_at": "2022-09-04T14:39:31.789002Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n-5.337768 -0.020667 0.109248\n-1.052526 9.235888 -4.784349\n2.684513 -5.056460 -4.706676\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.589789 0.032563 0.184640 Li\n0.410211 0.467437 0.315360 Li\n0.994526 0.997400 0.991545 Mn\n0.005474 0.502600 0.508455 Mn\n0.000000 0.750000 0.250000 V\n0.000000 0.250000 0.750000 V\n0.645911 0.275674 0.050939 P\n0.646598 0.777185 0.545303 P\n0.354089 0.224326 0.449061 P\n0.353402 0.722815 0.954697 P\n0.938633 0.496068 0.153608 H\n0.966620 0.992741 0.652855 H\n0.061367 0.003932 0.346392 H\n0.033380 0.507259 0.847145 H\n0.951559 0.935638 0.212722 O\n0.656982 0.685718 0.043329 O\n0.814978 0.834798 0.454089 O\n0.973372 0.429246 0.714221 O\n0.746771 0.359720 0.285522 O\n0.753961 0.849006 0.780851 O\n0.657909 0.622833 0.487360 O\n0.342091 0.877167 0.012640 O\n0.655044 0.183071 0.527065 O\n0.810101 0.326245 0.950409 O\n0.185022 0.665202 0.045911 O\n0.343018 0.814282 0.456671 O\n0.663925 0.123574 0.015251 O\n0.336075 0.376426 0.484749 O\n0.253229 0.140280 0.214478 O\n0.246039 0.650994 0.719149 O\n0.048441 0.564362 0.287278 O\n0.189899 0.173755 0.549591 O\n0.344956 0.316929 0.972935 O\n0.026628 0.070754 0.785779 O\n",
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"elements": [
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"Mn",
"V",
"P",
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],
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"density": 3.1119870337000783,
"density_atomic": 0.09460061395947386,
"volume": 359.4057012628409,
"volume_molar": 6.365858008680406,
"formula_full": "Li2 Mn2 V2 P4 H4 O20",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -253.75304229,
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"updated_at": "2021-11-28T01:34:35.181000Z",
"spacegroup": 2
},
{
"id": "mp-1234431",
"created_at": "2022-09-04T14:39:06.235748Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.680400 -0.041729 -0.033151\n4.336658 7.520449 -0.034594\n4.334622 2.490152 7.094147\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.374803 0.375315 0.377177 Mg\n0.133779 0.133816 0.133369 Fe\n0.254004 0.254204 0.253239 Fe\n0.652226 0.651989 0.651974 Fe\n0.004924 0.005754 0.005808 Ni\n0.509321 0.508999 0.509039 Ni\n0.858346 0.858577 0.859221 Sb\n0.050274 0.747562 0.461558 P\n0.461753 0.050698 0.747821 P\n0.747062 0.462361 0.051727 P\n0.258373 0.555025 0.947904 P\n0.555025 0.948601 0.258242 P\n0.948487 0.257734 0.554788 P\n0.117773 0.305094 0.511866 O\n0.305990 0.511737 0.117221 O\n0.048494 0.900515 0.266776 O\n0.511659 0.117842 0.305950 O\n0.993550 0.845625 0.604662 O\n0.249072 0.605828 0.456818 O\n0.266951 0.048062 0.900400 O\n0.455779 0.249757 0.606477 O\n0.200270 0.393055 0.992649 O\n0.604824 0.455808 0.250623 O\n0.089036 0.752899 0.935725 O\n0.392977 0.993787 0.199859 O\n0.603765 0.995920 0.846285 O\n0.900094 0.267788 0.048513 O\n0.411557 0.583988 0.753185 O\n0.844229 0.604515 -0.000583 O\n0.584230 0.753618 0.410863 O\n0.752840 0.937016 0.088710 O\n0.753620 0.410799 0.583896 O\n0.993841 0.199692 0.392453 O\n0.532575 0.906647 0.656578 O\n0.936357 0.088451 0.752516 O\n0.657283 0.533979 0.906258 O\n0.906733 0.656634 0.530124 O\n",
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],
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"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
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"updated_at": "2021-11-28T01:34:42.450000Z",
"spacegroup": 146
},
{
"id": "mp-1213511",
"created_at": "2022-09-04T14:47:26.583394Z",
"structure_string": "K20 U4 Cr12 H12 N4 O68\n1.0\n6.095500 0.000000 0.000000\n0.000000 12.263116 0.000000\n0.000000 0.000000 27.671298\nK U Cr H N O\n20 4 12 12 4 68\ndirect\n0.508307 0.004259 0.326772 K\n0.991693 0.995741 0.826772 K\n0.491693 0.504259 0.173228 K\n0.008307 0.495741 0.673228 K\n0.038727 0.819132 0.459587 K\n0.461273 0.180868 0.959587 K\n0.961273 0.319132 0.040413 K\n0.538727 0.680868 0.540413 K\n0.203459 0.314876 0.539740 K\n0.296541 0.685124 0.039740 K\n0.796541 0.814876 0.960260 K\n0.703459 0.185124 0.460260 K\n0.513357 0.173198 0.124386 K\n0.986643 0.826802 0.624386 K\n0.486643 0.673198 0.375614 K\n0.013357 0.326802 0.875614 K\n0.476397 0.353780 0.337554 K\n0.023603 0.646220 0.837554 K\n0.523603 0.853780 0.162446 K\n0.976397 0.146220 0.662446 K\n0.033148 0.010317 0.212014 U\n0.466852 0.989683 0.712014 U\n0.966852 0.510317 0.287986 U\n0.533148 0.489683 0.787986 U\n0.059312 0.313649 0.182042 Cr\n0.440688 0.686351 0.682042 Cr\n0.940688 0.813649 0.317958 Cr\n0.559312 0.186351 0.817958 Cr\n0.089938 0.010238 0.075469 Cr\n0.410062 0.989762 0.575469 Cr\n0.910062 0.510238 0.424531 Cr\n0.589938 0.489762 0.924531 Cr\n0.008070 0.697224 0.167736 Cr\n0.491930 0.302776 0.667736 Cr\n0.991930 0.197224 0.332264 Cr\n0.508070 0.802776 0.832264 Cr\n0.415064 0.382037 0.440271 H\n0.084936 0.617963 0.940271 H\n0.584936 0.882037 0.059729 H\n0.915064 0.117963 0.559729 H\n0.513150 0.206321 0.260083 H\n0.986850 0.793679 0.760083 H\n0.486850 0.706321 0.239917 H\n0.013150 0.293679 0.739917 H\n0.178639 0.141832 0.460407 H\n0.321361 0.858168 0.960407 H\n0.821361 0.641832 0.039593 H\n0.678639 0.358168 0.539593 H\n0.457565 0.414122 0.051490 N\n0.042435 0.585878 0.551490 N\n0.542435 0.914122 0.448510 N\n0.957565 0.085878 0.948510 N\n0.230843 0.682088 0.133919 O\n0.269157 0.317912 0.633919 O\n0.769157 0.182088 0.366081 O\n0.730843 0.817912 0.866081 O\n0.478053 0.111687 0.553324 O\n0.021947 0.888313 0.053324 O\n0.521947 0.611687 0.946676 O\n0.978053 0.388313 0.446676 O\n0.195183 0.025896 0.735889 O\n0.304817 0.974104 0.235889 O\n0.804817 0.525896 0.764111 O\n0.695183 0.474104 0.264111 O\n0.462954 0.312648 0.041416 O\n0.037046 0.687352 0.541416 O\n0.537046 0.812648 0.458584 O\n0.962954 0.187352 0.958584 O\n0.290306 0.064052 0.043594 O\n0.209694 0.935948 0.543594 O\n0.709694 0.564052 0.456406 O\n0.790306 0.435948 0.956406 O\n0.185130 0.999316 0.134858 O\n0.314870 0.000684 0.634858 O\n0.814870 0.499316 0.365142 O\n0.685130 0.500684 0.865142 O\n0.216359 0.164710 0.361788 O\n0.283641 0.835290 0.861788 O\n0.783641 0.664710 0.138212 O\n0.716359 0.335290 0.638212 O\n0.118840 0.594892 0.424896 O\n0.381160 0.405108 0.924896 O\n0.881160 0.094892 0.075104 O\n0.618840 0.905108 0.575104 O\n0.149695 0.185873 0.195852 O\n0.350305 0.814127 0.695852 O\n0.850305 0.685873 0.304148 O\n0.649695 0.314127 0.804148 O\n0.131679 0.402496 0.226011 O\n0.368321 0.597504 0.726011 O\n0.868321 0.902496 0.273989 O\n0.631679 0.097504 0.773989 O\n0.034672 0.618572 0.217022 O\n0.465328 0.381428 0.717022 O\n0.965328 0.118572 0.282978 O\n0.534672 0.881428 0.782978 O\n0.295537 0.470785 0.038166 O\n0.204463 0.529215 0.538166 O\n0.704463 0.970785 0.461834 O\n0.795537 0.029215 0.961834 O\n0.794381 0.314597 0.173575 O\n0.705619 0.685403 0.673575 O\n0.205619 0.814597 0.326425 O\n0.294381 0.185403 0.826425 O\n0.613573 0.456805 0.075044 O\n0.886427 0.543195 0.575044 O\n0.386427 0.956805 0.424956 O\n0.113573 0.043195 0.924956 O\n0.185133 0.350415 0.132093 O\n0.314867 0.649585 0.632093 O\n0.814867 0.850415 0.367907 O\n0.685133 0.149585 0.867907 O\n0.240496 0.539686 0.312656 O\n0.259504 0.460314 0.812656 O\n0.759504 0.039686 0.187344 O\n0.740496 0.960314 0.687344 O\n0.014690 0.329263 0.315767 O\n0.485310 0.670737 0.815767 O\n0.985310 0.829263 0.184233 O\n0.514690 0.170737 0.684233 O\n",
"nsites": 120,
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"elements": [
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"formula_full": "K20 U4 Cr12 H12 N4 O68",
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"created_at": "2022-09-04T14:47:24.339543Z",
"structure_string": "Zn4 H64 C16 S16 N40 O24\n1.0\n8.882842 0.000000 0.000000\n0.000000 9.911916 0.000000\n0.000000 0.000000 23.881941\nZn H C S N O\n4 64 16 16 40 24\ndirect\n0.250000 0.250000 0.521918 Zn\n0.750000 0.750000 0.978082 Zn\n0.750000 0.750000 0.478082 Zn\n0.250000 0.250000 0.021918 Zn\n0.213679 0.886781 0.308314 H\n0.286321 0.613219 0.308314 H\n0.713679 0.113219 0.191686 H\n0.786321 0.386781 0.191686 H\n0.786321 0.113219 0.691686 H\n0.713679 0.386781 0.691686 H\n0.286321 0.886781 0.808314 H\n0.213679 0.613219 0.808314 H\n0.110506 0.838361 0.368293 H\n0.389494 0.661639 0.368293 H\n0.610506 0.161639 0.131707 H\n0.889494 0.338361 0.131707 H\n0.889494 0.161639 0.631707 H\n0.610506 0.338361 0.631707 H\n0.389494 0.838361 0.868293 H\n0.110506 0.661639 0.868293 H\n0.398549 0.157968 0.374282 H\n0.101451 0.342032 0.374282 H\n0.898549 0.842032 0.125718 H\n0.601451 0.657968 0.125718 H\n0.601451 0.842032 0.625718 H\n0.898549 0.657968 0.625718 H\n0.101451 0.157968 0.874282 H\n0.398549 0.342032 0.874282 H\n0.365761 0.080746 0.310635 H\n0.134239 0.419254 0.310635 H\n0.865761 0.919254 0.189365 H\n0.634239 0.580746 0.189365 H\n0.634239 0.919254 0.689365 H\n0.865761 0.580746 0.689365 H\n0.134239 0.080746 0.810635 H\n0.365761 0.419254 0.810635 H\n0.295287 0.642326 0.578357 H\n0.204713 0.857674 0.578357 H\n0.795287 0.357674 0.921643 H\n0.704713 0.142326 0.921643 H\n0.704713 0.357674 0.421643 H\n0.795287 0.142326 0.421643 H\n0.204713 0.642326 0.078357 H\n0.295287 0.857674 0.078357 H\n0.245709 0.598015 0.560727 H\n0.254291 0.901985 0.560727 H\n0.745709 0.401985 0.939273 H\n0.754291 0.098015 0.939273 H\n0.754291 0.401985 0.439273 H\n0.745709 0.098015 0.439273 H\n0.254291 0.598015 0.060727 H\n0.245709 0.901985 0.060727 H\n0.120809 0.366469 0.699100 H\n0.379191 0.133531 0.699100 H\n0.620809 0.633531 0.800900 H\n0.879191 0.866469 0.800900 H\n0.879191 0.633531 0.300900 H\n0.620809 0.866469 0.300900 H\n0.379191 0.366469 0.199100 H\n0.120809 0.133531 0.199100 H\n0.256567 0.494171 0.684640 H\n0.243433 0.005829 0.684640 H\n0.756567 0.505829 0.815360 H\n0.743433 0.994171 0.815360 H\n0.743433 0.505829 0.315360 H\n0.756567 0.994171 0.315360 H\n0.243433 0.494171 0.184640 H\n0.256567 0.005829 0.184640 H\n0.157558 0.402991 0.616938 C\n0.342442 0.097009 0.616938 C\n0.657558 0.597009 0.883062 C\n0.842442 0.902991 0.883062 C\n0.842442 0.597009 0.383062 C\n0.657558 0.902991 0.383062 C\n0.342442 0.402991 0.116938 C\n0.157558 0.097009 0.116938 C\n0.246903 0.002500 0.378172 C\n0.253097 0.497500 0.378172 C\n0.746903 0.997500 0.121828 C\n0.753097 0.502500 0.121828 C\n0.753097 0.997500 0.621828 C\n0.746903 0.502500 0.621828 C\n0.253097 0.002500 0.878172 C\n0.246903 0.497500 0.878172 C\n0.041368 0.318899 0.577075 S\n0.458632 0.181101 0.577075 S\n0.541368 0.681101 0.922925 S\n0.958632 0.818899 0.922925 S\n0.958632 0.681101 0.422925 S\n0.541368 0.818899 0.422925 S\n0.458632 0.318899 0.077075 S\n0.041368 0.181101 0.077075 S\n0.107852 0.093638 0.467775 S\n0.392148 0.406362 0.467775 S\n0.607852 0.906362 0.032225 S\n0.892148 0.593638 0.032225 S\n0.892148 0.906362 0.532225 S\n0.607852 0.593638 0.532225 S\n0.392148 0.093638 0.967775 S\n0.107852 0.406362 0.967775 S\n0.177802 0.906323 0.348236 N\n0.322198 0.593677 0.348236 N\n0.677802 0.093677 0.151764 N\n0.822198 0.406323 0.151764 N\n0.822198 0.093677 0.651764 N\n0.677802 0.406323 0.651764 N\n0.322198 0.906323 0.848236 N\n0.177802 0.593677 0.848236 N\n0.338320 0.088891 0.351898 N\n0.161680 0.411109 0.351898 N\n0.838320 0.911109 0.148102 N\n0.661680 0.588891 0.148102 N\n0.661680 0.911109 0.648102 N\n0.838320 0.588891 0.648102 N\n0.161680 0.088891 0.851898 N\n0.338320 0.411109 0.851898 N\n0.261881 0.489576 0.434967 N\n0.238119 0.010424 0.434967 N\n0.761881 0.510424 0.065033 N\n0.738119 0.989576 0.065033 N\n0.738119 0.510424 0.565033 N\n0.761881 0.989576 0.565033 N\n0.238119 0.489576 0.934967 N\n0.261881 0.010424 0.934967 N\n0.181721 0.421832 0.669349 N\n0.318279 0.078168 0.669349 N\n0.681721 0.578168 0.830651 N\n0.818279 0.921832 0.830651 N\n0.818279 0.578168 0.330651 N\n0.681721 0.921832 0.330651 N\n0.318279 0.421832 0.169349 N\n0.181721 0.078168 0.169349 N\n0.064216 0.681528 0.219086 N\n0.435784 0.818472 0.219086 N\n0.564216 0.318472 0.280914 N\n0.935784 0.181528 0.280914 N\n0.935784 0.318472 0.780914 N\n0.564216 0.181528 0.780914 N\n0.435784 0.681528 0.719086 N\n0.064216 0.818472 0.719086 N\n0.157753 0.595096 0.239351 O\n0.342247 0.904904 0.239351 O\n0.657753 0.404904 0.260649 O\n0.842247 0.095096 0.260649 O\n0.842247 0.404904 0.760649 O\n0.657753 0.095096 0.760649 O\n0.342247 0.595096 0.739351 O\n0.157753 0.904904 0.739351 O\n0.062693 0.704875 0.167737 O\n0.437307 0.795125 0.167737 O\n0.562693 0.295125 0.332263 O\n0.937307 0.204875 0.332263 O\n0.937307 0.295125 0.832263 O\n0.562693 0.204875 0.832263 O\n0.437307 0.704875 0.667737 O\n0.062693 0.795125 0.667737 O\n0.974279 0.741459 0.252621 O\n0.525721 0.758541 0.252621 O\n0.474279 0.258541 0.247379 O\n0.025721 0.241459 0.247379 O\n0.025721 0.258541 0.747379 O\n0.474279 0.241459 0.747379 O\n0.525721 0.741459 0.752621 O\n0.974279 0.758541 0.752621 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.5601663736751026,
"density_atomic": 0.07799462543357205,
"volume": 2102.708989091545,
"volume_molar": 7.721225310747919,
"formula_full": "Zn4 H64 C16 S16 N40 O24",
"formula_reduced": "ZnH16C4S4(N5O3)2",
"formula_anonymous": "AB4C4D6E10F16",
"energy": -932.13451634,
"energy_per_atom": -5.6837470508536585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -901.20651634,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9036548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.532000Z",
"spacegroup": 56
}
]
}