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{
"id": "oqmd-111751",
"created_at": "2022-09-04T15:18:05.346427Z",
"updated_at": "2022-09-04T15:18:05.346450Z",
"structure_string": "K6 H4 Os2 C8 S2 N8 O6\n1.0\n7.914680 0.008166 0.013756\n1.294770 8.671373 0.053937\n3.929148 0.386036 7.991015\nC H K N O Os S\n8 4 6 8 6 2 2\ndirect\n0.413346 0.133086 0.263145 C\n0.705477 0.280708 0.265302 C\n0.420217 0.784481 0.385192 C\n0.687686 0.653455 0.497270 C\n0.312314 0.346545 0.502729 C\n0.579783 0.215517 0.614808 C\n0.294521 0.719291 0.734699 C\n0.586654 0.866913 0.736854 C\n0.258667 0.541068 0.236641 H\n0.045723 0.542844 0.277289 H\n0.954277 0.457155 0.722711 H\n0.741333 0.458931 0.763360 H\n0.766471 0.649896 0.063185 K\n0.228385 0.876163 0.071333 K\n0.992623 0.248281 0.419666 K\n0.007377 0.751718 0.580335 K\n0.771614 0.123836 0.928668 K\n0.233529 0.350104 0.936815 K\n0.356624 0.136760 0.160326 N\n0.837153 0.337959 0.161431 N\n0.381496 0.738400 0.286127 N\n0.814503 0.554214 0.451782 N\n0.185497 0.445784 0.548219 N\n0.618505 0.261599 0.713872 N\n0.162849 0.662042 0.838569 N\n0.643376 0.863241 0.839675 N\n0.815901 0.910386 0.168080 O\n0.175551 0.528976 0.184853 O\n0.921685 0.965810 0.373113 O\n0.078314 0.034191 0.626886 O\n0.824451 0.471025 0.815146 O\n0.184100 0.089615 0.831920 O\n0.503306 0.159874 0.440463 Os\n0.496694 0.840127 0.559538 Os\n0.752107 0.957346 0.342672 S\n0.247893 0.042653 0.657328 S\n",
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{
"id": "oqmd-1557658",
"created_at": "2022-09-04T15:55:39.591619Z",
"updated_at": "2022-09-04T15:55:39.591638Z",
"structure_string": "Gd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.731086 -1.916608 0.000000\n7.731086 1.916608 0.000000\n-1.588505 0.000000 9.472710\nDy Er Gd N O S Se\n2 2 2 2 2 2 2\ndirect\n0.808919 0.808919 0.337340 Dy\n0.191081 0.191081 0.662660 Dy\n0.052065 0.052065 0.264228 Er\n0.947935 0.947935 0.735772 Er\n0.392095 0.392095 0.059644 Gd\n0.607905 0.607905 0.940356 Gd\n0.908076 0.908076 0.202692 N\n0.091924 0.091924 0.797308 N\n0.540030 0.540030 0.141429 O\n0.459970 0.459970 0.858571 O\n0.633171 0.633171 0.465556 S\n0.366829 0.366829 0.534444 S\n0.215292 0.215292 0.153556 Se\n0.784708 0.784708 0.846444 Se\n",
"nsites": 14,
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"elements": [
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"density": 7.429993412332584,
"density_atomic": 0.04987122053716249,
"volume": 280.72302721301224,
"volume_molar": 12.075382746071929,
"formula_full": "Gd2 Dy2 Er2 Se2 S2 N2 O2",
"formula_reduced": "GdDyErSeSNO",
"formula_anonymous": "ABCDEFG",
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"spacegroup": 12
},
{
"id": "oqmd-1557695",
"created_at": "2022-09-04T15:55:37.688917Z",
"updated_at": "2022-09-04T15:55:37.688942Z",
"structure_string": "Gd2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.556931 -1.940994 0.000000\n7.556931 1.940994 0.000000\n-1.289886 0.000000 9.512560\nEr Gd N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.610754 0.610754 0.447628 Er\n0.389246 0.389246 0.552372 Er\n0.952619 0.952619 0.239196 Gd\n0.047381 0.047381 0.760804 Gd\n0.099086 0.099086 0.318183 N\n0.900914 0.900914 0.681817 N\n0.462268 0.462268 0.363038 O\n0.537732 0.537732 0.636962 O\n0.786775 0.786775 0.352429 S\n0.213225 0.213225 0.647571 S\n0.370337 0.370337 0.021656 Se\n0.629663 0.629663 0.978344 Se\n0.202385 0.202385 0.182904 Y\n0.797615 0.797615 0.817096 Y\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Er-Gd-N-O-S-Se-Y",
"density": 6.598439728850819,
"density_atomic": 0.05016848441236448,
"volume": 279.0596559570289,
"volume_molar": 12.003832347217148,
"formula_full": "Gd2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "GdYErSeSNO",
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"spacegroup": 12
},
{
"id": "oqmd-1557910",
"created_at": "2022-09-04T15:55:41.784508Z",
"updated_at": "2022-09-04T15:55:41.784529Z",
"structure_string": "Tb2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.566162 -1.931348 0.000000\n7.566162 1.931348 0.000000\n-1.511299 0.000000 9.552472\nDy Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.611369 0.611369 0.446797 Dy\n0.388631 0.388631 0.553203 Dy\n0.950381 0.950381 0.244008 Ho\n0.049619 0.049619 0.755992 Ho\n0.096638 0.096638 0.313365 N\n0.903362 0.903362 0.686635 N\n0.460876 0.460876 0.362400 O\n0.539124 0.539124 0.637600 O\n0.786080 0.786080 0.351162 S\n0.213920 0.213920 0.648838 S\n0.370858 0.370858 0.028882 Se\n0.629142 0.629142 0.971118 Se\n0.199144 0.199144 0.179282 Tb\n0.800856 0.800856 0.820718 Tb\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.05014713161196088,
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"formula_full": "Tb2 Dy2 Ho2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1558467",
"created_at": "2022-09-04T15:55:42.155645Z",
"updated_at": "2022-09-04T15:55:42.155678Z",
"structure_string": "Tb2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.613890 -1.949891 0.000000\n7.613890 1.949891 0.000000\n-1.305880 0.000000 9.560852\nDy Gd N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.202593 0.202593 0.181624 Dy\n0.797407 0.797407 0.818376 Dy\n0.954239 0.954239 0.237880 Gd\n0.045761 0.045761 0.762120 Gd\n0.099995 0.099995 0.315599 N\n0.900005 0.900005 0.684401 N\n0.463218 0.463218 0.360538 O\n0.536782 0.536782 0.639462 O\n0.787322 0.787322 0.348408 S\n0.212678 0.212678 0.651592 S\n0.370403 0.370403 0.021038 Se\n0.629597 0.629597 0.978962 Se\n0.612198 0.612198 0.448621 Tb\n0.387802 0.387802 0.551379 Tb\n",
"nsites": 14,
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"elements": [
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"density": 7.249725876040528,
"density_atomic": 0.04931562161151067,
"volume": 283.8857048236473,
"volume_molar": 12.211426244284395,
"formula_full": "Tb2 Gd2 Dy2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1558123",
"created_at": "2022-09-04T15:55:42.206335Z",
"updated_at": "2022-09-04T15:55:42.206359Z",
"structure_string": "Nd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.579244 -1.962250 0.000000\n7.579244 1.962250 0.000000\n-0.496209 0.000000 9.451923\nDy Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.385596 0.385596 0.044529 Dy\n0.614404 0.614404 0.955471 Dy\n0.784941 0.784941 0.313975 Ho\n0.215059 0.215059 0.686025 Ho\n0.887782 0.887782 0.170764 N\n0.112218 0.112218 0.829236 N\n0.027334 0.027334 0.277273 Nd\n0.972666 0.972666 0.722727 Nd\n0.527793 0.527793 0.144486 O\n0.472207 0.472207 0.855514 O\n0.204837 0.204837 0.158746 S\n0.795163 0.795163 0.841254 S\n0.376756 0.376756 0.495519 Se\n0.623244 0.623244 0.504481 Se\n",
"nsites": 14,
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"spacegroup": 12
},
{
"id": "oqmd-1558060",
"created_at": "2022-09-04T15:55:41.820232Z",
"updated_at": "2022-09-04T15:55:41.820260Z",
"structure_string": "Nd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.575757 -1.964747 0.000000\n7.575757 1.964747 0.000000\n-0.480306 0.000000 9.440068\nDy Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.784833 0.784833 0.313389 Dy\n0.215167 0.215167 0.686611 Dy\n0.386605 0.386605 0.045202 Ho\n0.613395 0.613395 0.954798 Ho\n0.888888 0.888888 0.169633 N\n0.111112 0.111112 0.830367 N\n0.028361 0.028361 0.277376 Nd\n0.971639 0.971639 0.722624 Nd\n0.528517 0.528517 0.144225 O\n0.471483 0.471483 0.855775 O\n0.205406 0.205406 0.155834 S\n0.794594 0.794594 0.844166 S\n0.377590 0.377590 0.495407 Se\n0.622410 0.622410 0.504593 Se\n",
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"formula_full": "Nd2 Dy2 Ho2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558088",
"created_at": "2022-09-04T15:55:41.942615Z",
"updated_at": "2022-09-04T15:55:41.942638Z",
"structure_string": "Nd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.790878 -1.953766 0.000000\n7.790878 1.953766 0.000000\n-1.158142 0.000000 9.476064\nDy Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.607398 0.607398 0.443409 Dy\n0.392602 0.392602 0.556591 Dy\n0.197570 0.197570 0.171405 Ho\n0.802430 0.802430 0.828595 Ho\n0.099076 0.099076 0.309707 N\n0.900924 0.900924 0.690293 N\n0.953519 0.953519 0.225159 Nd\n0.046481 0.046481 0.774841 Nd\n0.464227 0.464227 0.360358 O\n0.535773 0.535773 0.639642 O\n0.365417 0.365417 0.016791 S\n0.634583 0.634583 0.983209 S\n0.786223 0.786223 0.347612 Se\n0.213777 0.213777 0.652388 Se\n",
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"elements": [
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"formula_full": "Nd2 Dy2 Ho2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558190",
"created_at": "2022-09-04T15:55:41.979847Z",
"updated_at": "2022-09-04T15:55:41.979870Z",
"structure_string": "Nd2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.628521 -1.973203 0.000000\n7.628521 1.973203 0.000000\n-0.719998 0.000000 9.537404\nDy Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.212260 0.212260 0.184208 Dy\n0.787740 0.787740 0.815792 Dy\n0.614624 0.614624 0.453762 Gd\n0.385376 0.385376 0.546238 Gd\n0.109860 0.109860 0.324574 N\n0.890140 0.890140 0.675426 N\n0.967753 0.967753 0.225128 Nd\n0.032247 0.032247 0.774872 Nd\n0.470060 0.470060 0.355722 O\n0.529940 0.529940 0.644278 O\n0.793203 0.793203 0.341996 S\n0.206797 0.206797 0.658004 S\n0.374883 0.374883 0.001837 Se\n0.625117 0.625117 0.998163 Se\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.04875910746826029,
"volume": 287.1258463685639,
"volume_molar": 12.350801876183048,
"formula_full": "Nd2 Gd2 Dy2 Se2 S2 N2 O2",
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"formula_anonymous": "ABCDEFG",
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"spacegroup": 12
},
{
"id": "oqmd-38601",
"created_at": "2022-09-04T15:27:14.803552Z",
"updated_at": "2022-09-04T15:27:14.803581Z",
"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n14.616669 0.026974 0.002756\n-1.093518 7.039994 0.004812\n-0.463930 -0.071101 5.415385\nBa Ca Na O S Si Ti\n4 1 2 26 2 4 3\ndirect\n0.293974 0.295721 0.067394 Ba\n0.070445 0.540175 0.518817 Ba\n0.379778 0.833751 0.583588 Ba\n0.982817 0.002091 0.997861 Ba\n0.682199 0.143347 0.788378 Ca\n0.681580 0.423689 0.289936 Na\n0.682198 0.682698 0.791304 Na\n0.101035 0.688712 0.025807 O\n0.758671 0.949248 0.030199 O\n0.245374 0.917805 0.064752 O\n0.447518 0.848180 0.097791 O\n0.601063 0.675538 0.126933 O\n0.602663 0.112472 0.127804 O\n0.924538 0.302535 0.235345 O\n0.919461 0.676062 0.236765 O\n0.236132 0.617580 0.279143 O\n0.126656 0.210485 0.307837 O\n0.443395 0.160162 0.344876 O\n0.441518 0.534919 0.346252 O\n0.763950 0.162267 0.452142 O\n0.760769 0.724286 0.452339 O\n0.916706 0.987914 0.482665 O\n0.125161 0.915280 0.533770 O\n0.605525 0.903361 0.548259 O\n0.264411 0.156464 0.563099 O\n0.597718 0.389556 0.631716 O\n0.918736 0.676965 0.726318 O\n0.922764 0.301342 0.728105 O\n0.126911 0.212597 0.754088 O\n0.236834 0.622663 0.833745 O\n0.442024 0.535078 0.852868 O\n0.445024 0.159510 0.855191 O\n0.766801 0.435796 0.951074 O\n0.204878 0.716443 0.050779 S\n0.160548 0.119110 0.539189 S\n0.489707 0.643058 0.111295 Si\n0.491390 0.078585 0.113437 Si\n0.875231 0.194091 0.468200 Si\n0.871873 0.757474 0.469232 Si\n0.681701 0.907915 0.288923 Ti\n0.478400 0.358303 0.608366 Ti\n0.886020 0.477971 0.973607 Ti\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "Ba-Ca-Na-O-S-Si-Ti",
"density": 4.085403588271534,
"density_atomic": 0.07534661562400696,
"volume": 557.4238424933043,
"volume_molar": 7.992582958273209,
"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
"formula_reduced": "Ba4Na2CaTi3Si4(SO13)2",
"formula_anonymous": "AB2C2D3E4F4G26",
"formation_energy": -2.9538654610461,
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},
{
"id": "oqmd-111376",
"created_at": "2022-09-04T15:33:34.279990Z",
"updated_at": "2022-09-04T15:33:34.280017Z",
"structure_string": "Cd2 Re4 H16 C4 S4 N8 O16\n1.0\n8.572538 -0.039447 -0.146038\n3.448779 8.225848 -0.116134\n3.628863 0.775849 8.998479\nC Cd H N O Re S\n4 2 16 8 16 4 4\ndirect\n0.996675 0.991220 0.228986 C\n0.876098 0.468637 0.412161 C\n0.123901 0.531363 0.587839 C\n0.003326 0.008780 0.771015 C\n0.598094 0.289564 0.427939 Cd\n0.401907 0.710438 0.572059 Cd\n0.092976 0.100926 0.028555 H\n0.233356 0.840699 0.107121 H\n0.888878 0.221154 0.142821 H\n0.981925 0.626102 0.261311 H\n0.118691 0.350150 0.274296 H\n0.152390 0.765118 0.285660 H\n0.773806 0.716461 0.387501 H\n0.010846 0.223668 0.405131 H\n0.989153 0.776332 0.594870 H\n0.226192 0.283539 0.612499 H\n0.847609 0.234882 0.714341 H\n0.881306 0.649849 0.725704 H\n0.018074 0.373897 0.738690 H\n0.111122 0.778848 0.857178 H\n0.766644 0.159299 0.892880 H\n0.907024 0.899074 0.971446 H\n0.988885 0.111616 0.123998 N\n0.126667 0.847971 0.200141 N\n0.882045 0.615513 0.355707 N\n0.009827 0.337092 0.357928 N\n0.990171 0.662908 0.642073 N\n0.117953 0.384487 0.644293 N\n0.873331 0.152030 0.799860 N\n0.011115 0.888385 0.876001 N\n0.845213 0.663125 0.060434 O\n0.491115 0.707062 0.079499 O\n0.691240 0.029896 0.101626 O\n0.218229 0.500457 0.126346 O\n0.323788 0.078118 0.168824 O\n0.703402 0.403441 0.187789 O\n0.528813 0.837489 0.342464 O\n0.429853 0.186067 0.358859 O\n0.570149 0.813932 0.641141 O\n0.471189 0.162511 0.657536 O\n0.296599 0.596559 0.812210 O\n0.676214 0.921879 0.831177 O\n0.781767 0.499544 0.873652 O\n0.308762 0.970103 0.898373 O\n0.508884 0.292938 0.920502 O\n0.154786 0.336877 0.939564 O\n0.705785 0.569061 0.049949 Re\n0.495964 0.030824 0.242094 Re\n0.504038 0.969175 0.757905 Re\n0.294214 0.430939 0.950050 Re\n0.843002 0.007929 0.402460 S\n0.301555 0.555841 0.438131 S\n0.698445 0.444159 0.561870 S\n0.156999 0.992071 0.597540 S\n",
"nsites": 54,
"nelements": 7,
"elements": [
"C",
"Cd",
"H",
"N",
"O",
"Re",
"S"
],
"chemical_system": "C-Cd-H-N-O-Re-S",
"density": 3.9668117129394154,
"density_atomic": 0.0843062297263232,
"volume": 640.5220607693645,
"volume_molar": 7.14317409229331,
"formula_full": "Cd2 Re4 H16 C4 S4 N8 O16",
"formula_reduced": "CdRe2H8C2S2(NO2)4",
"formula_anonymous": "AB2C2D2E4F8G8",
"formation_energy": -0.948781290700153,
"spacegroup": 2
},
{
"id": "oqmd-114156",
"created_at": "2022-09-04T15:33:16.186288Z",
"updated_at": "2022-09-04T15:33:16.186316Z",
"structure_string": "Zn4 P4 H20 C4 N4 Cl4 O12\n1.0\n4.697225 0.000000 -0.001953\n0.000000 15.483528 0.000000\n-2.375263 0.000000 7.712458\nC Cl H N O P Zn\n4 4 20 4 12 4 4\ndirect\n0.906366 0.074108 0.185623 C\n0.093633 0.574108 0.314376 C\n0.906366 0.425892 0.685623 C\n0.093634 0.925892 0.814376 C\n0.443615 0.416561 0.119570 Cl\n0.556387 0.916561 0.380431 Cl\n0.443613 0.083439 0.619570 Cl\n0.556387 0.583439 0.880431 Cl\n0.051207 0.636581 0.078013 H\n0.729840 0.039142 0.090007 H\n0.289866 0.553074 0.119601 H\n0.394378 0.648513 0.217914 H\n0.086192 0.027974 0.242383 H\n0.913808 0.527974 0.257618 H\n0.605624 0.148513 0.282087 H\n0.710134 0.053074 0.380400 H\n0.270160 0.539142 0.409994 H\n0.948793 0.136581 0.421987 H\n0.051205 0.863419 0.578013 H\n0.729840 0.460858 0.590007 H\n0.289866 0.946926 0.619601 H\n0.394376 0.851487 0.717914 H\n0.086192 0.472026 0.742382 H\n0.913808 0.972026 0.757618 H\n0.605623 0.351487 0.782086 H\n0.710134 0.446927 0.880399 H\n0.270160 0.960858 0.909994 H\n0.948794 0.363419 0.921988 H\n0.213565 0.605662 0.174707 N\n0.786434 0.105662 0.325294 N\n0.213566 0.894338 0.674707 N\n0.786435 0.394338 0.825294 N\n0.208253 0.778722 0.011607 O\n0.793605 0.883523 0.034063 O\n0.273417 0.208527 0.235645 O\n0.726582 0.708527 0.264354 O\n0.206394 0.383523 0.465936 O\n0.791746 0.278723 0.488392 O\n0.208253 0.721277 0.511607 O\n0.793605 0.616477 0.534063 O\n0.273417 0.291473 0.735645 O\n0.726583 0.791473 0.764354 O\n0.206395 0.116477 0.965936 O\n0.791747 0.221277 0.988393 O\n0.049214 0.162038 0.083287 P\n0.950788 0.662038 0.416714 P\n0.049214 0.337962 0.583287 P\n0.950786 0.837962 0.916714 P\n0.583003 0.822342 0.175516 Zn\n0.416999 0.322342 0.324485 Zn\n0.583001 0.677658 0.675516 Zn\n0.416999 0.177658 0.824485 Zn\n",
"nsites": 52,
"nelements": 7,
"elements": [
"C",
"Cl",
"H",
"N",
"O",
"P",
"Zn"
],
"chemical_system": "C-Cl-H-N-O-P-Zn",
"density": 2.4975763777549966,
"density_atomic": 0.09271603679513016,
"volume": 560.8522732146297,
"volume_molar": 6.495252567047072,
"formula_full": "Zn4 P4 H20 C4 N4 Cl4 O12",
"formula_reduced": "ZnPH5CNClO3",
"formula_anonymous": "ABCDEF3G5",
"formation_energy": -1.15144532584459,
"spacegroup": 14
}
]
}