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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=elements&page=4576",
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"results": [
{
"id": "jvasp-112230",
"created_at": "2022-09-04T14:38:43.913680Z",
"updated_at": "2022-09-04T14:38:43.913693Z",
"structure_string": "H8 Pb1 C6 S1 O4\n1.0\n4.254708 -0.330059 -0.265821\n-1.608486 4.735076 0.003234\n0.011922 0.287163 10.195558\nH Pb C S O\n8 1 6 1 4\ndirect\n0.269426 0.283884 0.316869 H\n0.639459 0.300768 0.409554 H\n0.251661 0.705649 0.432512 H\n0.214924 0.406036 0.536152 H\n0.077505 0.713075 0.740231 H\n0.844722 0.410763 0.637720 H\n0.316773 0.308886 0.761744 H\n0.666338 0.285962 0.855659 H\n0.283627 0.972124 0.086862 Pb\n0.553287 0.645184 0.904686 C\n0.574961 0.439792 0.802584 C\n0.823829 0.582390 0.696470 C\n0.717897 0.640313 0.267101 C\n0.504862 0.434824 0.369370 C\n0.389756 0.577960 0.475869 C\n0.722292 0.831795 0.584868 S\n0.793240 0.895201 0.922121 O\n0.712747 0.892200 0.250385 O\n0.289029 0.555516 0.973184 O\n0.897577 0.549565 0.198184 O\n",
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"spacegroup": 1
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{
"id": "jvasp-112220",
"created_at": "2022-09-04T14:38:42.130489Z",
"updated_at": "2022-09-04T14:38:42.130521Z",
"structure_string": "H8 Pb1 C6 S1 O4\n1.0\n4.288427 0.037627 0.319547\n2.096558 4.632684 0.142486\n-0.091975 0.042321 10.161175\nH Pb C S O\n8 1 6 1 4\ndirect\n0.094630 0.616348 0.307750 H\n0.743430 0.599694 0.401963 H\n0.514731 0.196201 0.425300 H\n0.266963 0.496484 0.528357 H\n0.691825 0.197582 0.732994 H\n0.642020 0.497338 0.629642 H\n0.062031 0.600434 0.756275 H\n0.694087 0.617096 0.850360 H\n0.734801 0.932494 0.079155 Pb\n0.153905 0.260495 0.898288 C\n0.933050 0.467017 0.796696 C\n0.823249 0.325692 0.689580 C\n0.989921 0.259829 0.260102 C\n0.005238 0.466282 0.361557 C\n0.255947 0.324905 0.468698 C\n0.164383 0.074441 0.579359 S\n0.156257 0.010328 0.915105 O\n0.236847 0.009744 0.243300 O\n0.331845 0.349375 0.966654 O\n0.723274 0.348761 0.191789 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.1640637679247106,
"density_atomic": 0.09939967910845214,
"volume": 201.20789301722567,
"volume_molar": 6.058511268863771,
"formula_full": "H8 Pb1 C6 S1 O4",
"formula_reduced": "H8PbC6SO4",
"formula_anonymous": "ABC4D6E8",
"energy_above_hull": 4.308629241,
"spacegroup": 5
},
{
"id": "jvasp-104012",
"created_at": "2022-09-04T14:36:52.195431Z",
"updated_at": "2022-09-04T14:36:52.195451Z",
"structure_string": "H8 Pb1 C6 S1 O4\n1.0\n4.289546 0.014421 0.315049\n2.121241 4.621675 0.170634\n-0.080894 -0.018050 10.160896\nH Pb C S O\n8 1 6 1 4\ndirect\n0.055210 0.694850 0.318612 H\n0.703966 0.678411 0.412849 H\n0.475216 0.274781 0.436342 H\n0.227514 0.575186 0.539257 H\n0.652090 0.276799 0.744027 H\n0.602532 0.576403 0.640542 H\n0.022312 0.679453 0.767225 H\n0.654391 0.696163 0.861301 H\n0.695248 0.011380 0.090180 Pb\n0.114229 0.339530 0.909318 C\n0.893349 0.546079 0.807676 C\n0.783618 0.404773 0.700585 C\n0.950414 0.338439 0.271127 C\n0.965764 0.544908 0.372496 C\n0.216451 0.403587 0.479693 C\n0.124845 0.153341 0.590513 S\n0.116604 0.089402 0.926203 O\n0.197388 0.088403 0.254357 O\n0.292211 0.428336 0.977648 O\n0.683688 0.427356 0.202836 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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],
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"density_atomic": 0.09938059554290636,
"volume": 201.24652997642022,
"volume_molar": 6.059674654897811,
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"formula_anonymous": "ABC4D6E8",
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"spacegroup": 5
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{
"id": "jvasp-98110",
"created_at": "2022-09-04T14:36:05.716995Z",
"updated_at": "2022-09-04T14:36:05.717014Z",
"structure_string": "H20 Pt2 C2 N16 O4\n1.0\n4.926469 0.048081 0.638718\n0.729507 5.523446 0.296560\n-0.078133 0.005472 14.613340\nH Pt C N O\n20 2 2 16 4\ndirect\n0.081981 0.486852 0.081093 H\n0.875379 0.910651 0.650739 H\n0.372639 0.262695 0.351196 H\n0.267897 0.379367 0.919535 H\n0.800501 0.346369 0.639226 H\n0.820840 0.422582 0.228118 H\n0.934151 0.407883 0.762210 H\n0.199501 0.653631 0.360774 H\n0.179162 0.577418 0.771882 H\n0.323858 0.048382 0.435308 H\n0.011703 0.038902 0.219336 H\n0.065851 0.592117 0.237790 H\n0.918020 0.513148 0.918907 H\n0.124623 0.089349 0.349261 H\n0.994735 0.804364 0.091303 H\n0.005266 0.195636 0.908697 H\n0.627362 0.737305 0.648804 H\n0.676143 0.951618 0.564692 H\n0.732105 0.620633 0.080465 H\n-0.011702 0.961098 0.780664 H\n0.401804 0.156395 0.713230 Pt\n0.598197 0.843605 0.286771 Pt\n0.922657 0.629899 0.109438 C\n0.077344 0.370101 0.890562 C\n0.769069 0.522706 0.432560 N\n0.210419 0.270989 0.596856 N\n0.611104 0.037172 0.825273 N\n0.234681 0.670736 0.534791 N\n0.879585 0.593490 0.211289 N\n0.415606 0.786400 0.944102 N\n0.321817 0.089069 0.366065 N\n0.388897 0.962828 0.174727 N\n0.584395 0.213600 0.055898 N\n0.120416 0.406510 0.788712 N\n0.504080 0.906612 0.884147 N\n0.678185 0.910931 0.633935 N\n0.495922 0.093389 0.115853 N\n0.230932 0.477294 0.567440 N\n0.789582 0.729011 0.403144 N\n0.765321 0.329264 0.465209 N\n0.151038 0.896404 0.738593 O\n0.657041 0.414011 0.687279 O\n0.848963 0.103596 0.261407 O\n0.342961 0.585989 0.312721 O\n",
"nsites": 44,
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"elements": [
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"C",
"N",
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],
"chemical_system": "C-H-N-O-Pt",
"density": 3.018765261337281,
"density_atomic": 0.11071929808360727,
"volume": 397.4013632815334,
"volume_molar": 5.439106699766568,
"formula_full": "H20 Pt2 C2 N16 O4",
"formula_reduced": "H10PtC(N4O)2",
"formula_anonymous": "ABC2D8E10",
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"spacegroup": 2
},
{
"id": "jvasp-32178",
"created_at": "2022-09-04T14:37:36.904551Z",
"updated_at": "2022-09-04T14:37:36.904577Z",
"structure_string": "H16 Pt2 N4 Cl4 O4\n1.0\n5.750514 0.000000 -1.674774\n0.000000 6.765941 0.000000\n0.027520 0.000000 8.222376\nH Pt N Cl O\n16 2 4 4 4\ndirect\n0.646873 0.258430 0.441552 H\n0.812276 0.616784 0.718650 H\n0.812276 0.883215 0.218650 H\n0.187723 0.383215 0.281351 H\n0.877332 0.347550 0.080847 H\n0.122667 0.847550 0.419153 H\n0.122667 0.652450 0.919154 H\n0.877332 0.152450 0.580848 H\n0.187723 0.116785 0.781351 H\n0.141290 0.846531 0.630135 H\n0.141290 0.653469 0.130134 H\n0.858710 0.153469 0.369866 H\n0.646873 0.241570 0.941552 H\n0.353126 0.741570 0.558449 H\n0.858710 0.346531 0.869866 H\n0.353126 0.758429 0.058449 H\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.177099 0.733986 0.031523 N\n0.177099 0.766014 0.531523 N\n0.822900 0.233986 0.468477 N\n0.822900 0.266014 0.968478 N\n0.349749 0.334455 0.621287 Cl\n0.650250 0.834455 0.878714 Cl\n0.650250 0.665544 0.378714 Cl\n0.349749 0.165545 0.121287 Cl\n0.055368 0.473937 0.267872 O\n0.944632 0.973937 0.232129 O\n0.944632 0.526062 0.732129 O\n0.055368 0.026062 0.767872 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Cl-H-N-O-Pt",
"density": 3.464620513129578,
"density_atomic": 0.0936841069053421,
"volume": 320.22507329137306,
"volume_molar": 6.428134887473218,
"formula_full": "H16 Pt2 N4 Cl4 O4",
"formula_reduced": "H8PtN2(ClO)2",
"formula_anonymous": "AB2C2D2E8",
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"spacegroup": 14
},
{
"id": "jvasp-33832",
"created_at": "2022-09-04T14:38:06.926521Z",
"updated_at": "2022-09-04T14:38:06.926543Z",
"structure_string": "H16 Rh1 N5 Cl6 O3\n1.0\n-3.426108 -5.934192 0.000000\n-3.425927 5.934087 0.000395\n3.426466 -1.978271 -8.313833\nH Rh N Cl O\n16 1 5 6 3\ndirect\n0.663320 0.326634 0.989950 H\n0.755888 0.222084 0.827518 H\n0.466165 0.071595 0.827526 H\n0.875058 0.750085 0.625085 H\n0.271714 0.524961 0.538624 H\n0.253225 0.266920 0.538643 H\n0.013658 0.285390 0.538613 H\n0.728267 0.714609 0.461386 H\n0.605412 0.361337 0.827536 H\n0.746753 0.475039 0.461375 H\n0.124974 0.249914 0.374914 H\n0.394571 0.928404 0.172473 H\n0.533806 0.777916 0.172480 H\n0.244075 0.638663 0.172463 H\n0.336687 0.673367 0.010049 H\n0.986306 0.733080 0.461356 H\n-0.000008 -0.000000 -0.000000 Rh\n0.621669 0.243358 0.865051 N\n0.166587 0.333186 0.499785 N\n0.500002 -0.000000 0.499999 N\n0.378310 0.756643 0.134949 N\n0.833401 0.666814 0.500214 N\n0.906179 0.283332 0.171169 Cl\n0.377129 0.265031 0.171169 Cl\n0.887858 0.794031 0.171150 Cl\n0.093826 0.205970 0.828848 Cl\n0.112099 0.734970 0.828830 Cl\n0.622848 0.716669 0.828830 Cl\n0.314875 -0.000000 0.499999 O\n0.685129 0.185120 0.499980 O\n0.500008 0.814881 0.500019 O\n",
"nsites": 31,
"nelements": 5,
"elements": [
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"density": 2.2094620060534207,
"density_atomic": 0.09170580578651547,
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"formula_full": "H16 Rh1 N5 Cl6 O3",
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{
"id": "jvasp-97474",
"created_at": "2022-09-04T14:36:04.598959Z",
"updated_at": "2022-09-04T14:36:04.598980Z",
"structure_string": "H24 W6 C8 N2 Cl18\n1.0\n10.667366 0.000000 0.000000\n-5.333683 9.238209 -0.000000\n0.000000 -0.000000 8.416756\nH W C N Cl\n24 6 8 2 18\ndirect\n0.875120 0.353414 0.692245 H\n0.478295 0.124880 0.692245 H\n0.277348 0.554696 0.071600 H\n0.521706 0.646586 0.307755 H\n0.646586 0.124880 0.692245 H\n0.819144 0.409572 0.518120 H\n0.353414 0.478294 0.307755 H\n0.590428 0.180856 0.518120 H\n0.445305 0.722652 0.071600 H\n0.124881 0.646586 0.307755 H\n0.277348 0.722652 0.071600 H\n0.180856 0.590428 0.481880 H\n0.478295 0.353414 0.692245 H\n0.124881 0.478294 0.307755 H\n0.554696 0.277348 0.928400 H\n0.521706 0.875120 0.307755 H\n0.353414 0.875120 0.307755 H\n0.590428 0.409572 0.518120 H\n0.722653 0.445305 0.928400 H\n0.409572 0.590428 0.481880 H\n0.646586 0.521706 0.692245 H\n0.409572 0.819144 0.481880 H\n0.722653 0.277348 0.928400 H\n0.875120 0.521706 0.692245 H\n0.813917 0.906958 0.871600 W\n0.093042 0.186083 0.871600 W\n0.093042 0.906958 0.871600 W\n0.906959 0.813917 0.128400 W\n0.186083 0.093042 0.128400 W\n0.906959 0.093042 0.128400 W\n0.666667 0.333333 0.886671 C\n0.589575 0.179150 0.648008 C\n0.179150 0.589575 0.351992 C\n0.589575 0.410425 0.648008 C\n0.333333 0.666667 0.113330 C\n0.410425 0.589575 0.351992 C\n0.410425 0.820850 0.351992 C\n0.820850 0.410425 0.648008 C\n0.666667 0.333333 0.707625 N\n0.333333 0.666667 0.292376 N\n0.896787 0.793573 0.679356 Cl\n0.103214 0.206427 0.320645 Cl\n0.206427 0.103214 0.679356 Cl\n0.326366 0.000000 0.000000 Cl\n0.673634 0.673634 0.000000 Cl\n0.000000 0.326366 0.000000 Cl\n0.103214 0.896787 0.320645 Cl\n0.201055 0.798945 0.698735 Cl\n0.201055 0.402110 0.698735 Cl\n0.798945 0.201055 0.301265 Cl\n0.798946 0.597890 0.301265 Cl\n0.793574 0.896787 0.320645 Cl\n0.000000 0.673634 0.000000 Cl\n0.673634 0.000000 0.000000 Cl\n0.597891 0.798945 0.698735 Cl\n0.326366 0.326366 0.000000 Cl\n0.402110 0.201055 0.301265 Cl\n0.896787 0.103214 0.679356 Cl\n",
"nsites": 58,
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"elements": [
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],
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"density": 3.782705217111108,
"density_atomic": 0.06992593416247032,
"volume": 829.4490548419295,
"volume_molar": 8.612170623288034,
"formula_full": "H24 W6 C8 N2 Cl18",
"formula_reduced": "H12W3C4NCl9",
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"spacegroup": 164
},
{
"id": "jvasp-86554",
"created_at": "2022-09-04T14:36:05.409346Z",
"updated_at": "2022-09-04T14:36:05.409376Z",
"structure_string": "Hg2 C2 S2 O6 F6\n1.0\n5.064907 -0.026199 -0.647031\n-0.398761 5.217588 -0.397606\n-0.082654 0.334347 9.885966\nHg C S O F\n2 2 2 6 6\ndirect\n0.168093 0.133114 0.587221 Hg\n0.831909 0.866887 0.412779 Hg\n0.335437 0.238775 0.126898 C\n0.664565 0.761226 0.873102 C\n0.355334 0.434288 0.290232 S\n0.644668 0.565712 0.709768 S\n0.083196 0.476414 0.304748 O\n0.916805 0.523587 0.695252 O\n0.507758 0.719841 0.607670 O\n0.515613 0.669031 0.262307 O\n0.484389 0.330969 0.737693 O\n0.492243 0.280160 0.392331 O\n0.169277 0.028676 0.132815 F\n0.579289 0.167214 0.112272 F\n0.243435 0.370958 0.019435 F\n0.830725 -0.028676 0.867186 F\n0.756567 0.629043 0.980565 F\n0.420713 0.832787 0.887728 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "C-F-Hg-O-S",
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"density_atomic": 0.06879974973397138,
"volume": 261.6288586746429,
"volume_molar": 8.753143410093593,
"formula_full": "Hg2 C2 S2 O6 F6",
"formula_reduced": "HgCS(OF)3",
"formula_anonymous": "ABCD3E3",
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},
{
"id": "jvasp-85955",
"created_at": "2022-09-04T14:36:07.218237Z",
"updated_at": "2022-09-04T14:36:07.218254Z",
"structure_string": "Hg2 C2 S2 O6 F6\n1.0\n5.063436 -0.023830 -0.648383\n-0.398868 5.220199 -0.398288\n-0.083572 0.333487 9.881507\nHg C S O F\n2 2 2 6 6\ndirect\n0.168195 0.133207 0.587181 Hg\n0.831805 0.866794 0.412820 Hg\n0.335397 0.238912 0.126831 C\n0.664604 0.761088 0.873169 C\n0.355123 0.434359 0.290239 S\n0.644877 0.565642 0.709761 S\n0.082863 0.476359 0.304729 O\n0.917137 0.523642 0.695271 O\n0.507774 0.719654 0.607604 O\n0.515222 0.669029 0.262339 O\n0.484779 0.330971 0.737661 O\n0.492227 0.280347 0.392397 O\n0.169301 0.028930 0.132711 F\n0.579382 0.167386 0.112291 F\n0.243357 0.370949 0.019268 F\n0.830700 -0.028929 0.867289 F\n0.756643 0.629052 0.980733 F\n0.420618 0.832615 0.887710 F\n",
"nsites": 18,
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"elements": [
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"volume": 261.57062043634306,
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"formula_full": "Hg2 C2 S2 O6 F6",
"formula_reduced": "HgCS(OF)3",
"formula_anonymous": "ABCD3E3",
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"spacegroup": 2
},
{
"id": "jvasp-89538",
"created_at": "2022-09-04T14:36:02.030186Z",
"updated_at": "2022-09-04T14:36:02.030214Z",
"structure_string": "Hg2 H16 C4 Br6 N2\n1.0\n6.400658 0.000000 0.000000\n0.000000 6.729570 -0.780066\n0.000000 0.073447 10.163604\nHg H C Br N\n2 16 4 6 2\ndirect\n0.750000 0.570962 0.138210 Hg\n0.250000 0.429039 0.861789 Hg\n0.616984 0.979128 0.826122 H\n0.889523 0.155558 0.610161 H\n0.116984 0.020872 0.173877 H\n0.610477 0.155558 0.610161 H\n0.250000 0.232933 0.170780 H\n0.611076 0.780584 0.612687 H\n0.388925 0.219416 0.387312 H\n0.250000 0.964209 0.527552 H\n0.750000 0.767067 0.829219 H\n0.750000 0.035791 0.472447 H\n0.888925 0.780584 0.612687 H\n0.383016 0.020872 0.173877 H\n0.883016 0.979128 0.826122 H\n0.110477 0.844442 0.389838 H\n0.389523 0.844442 0.389838 H\n0.111075 0.219416 0.387312 H\n0.750000 0.065843 0.581095 C\n0.250000 0.934157 0.418905 C\n0.250000 0.129584 0.358706 C\n0.750000 0.870417 0.641293 C\n0.750000 0.432509 0.886648 Br\n0.750000 0.971109 0.131153 Br\n0.250000 0.567492 0.113351 Br\n0.750000 0.480005 0.372121 Br\n0.250000 0.519995 0.627878 Br\n0.250000 0.028891 0.868846 Br\n0.250000 0.097211 0.210075 N\n0.750000 0.902790 0.789924 N\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-Hg-N",
"density": 3.686749659318177,
"density_atomic": 0.06846962364443232,
"volume": 438.15050241537995,
"volume_molar": 8.795346665367127,
"formula_full": "Hg2 H16 C4 Br6 N2",
"formula_reduced": "HgH8C2Br3N",
"formula_anonymous": "ABC2D3E8",
"energy_above_hull": 2.948548011,
"spacegroup": 11
},
{
"id": "jvasp-111613",
"created_at": "2022-09-04T14:38:52.834760Z",
"updated_at": "2022-09-04T14:38:52.834784Z",
"structure_string": "Hg1 H4 C2 N4 Cl2\n1.0\n3.925982 0.081314 0.418656\n0.644002 6.766243 1.169806\n0.252196 0.117972 6.747718\nHg H C N Cl\n1 4 2 4 2\ndirect\n0.056252 0.043038 0.955443 Hg\n0.792654 0.613828 0.191720 H\n0.957848 0.397959 0.348989 H\n0.275873 0.645832 0.680799 H\n0.215630 0.417475 0.618283 H\n0.037341 0.990226 0.473414 C\n0.028000 0.661511 0.427001 C\n0.969546 0.860372 0.373922 N\n0.085431 0.125256 0.547664 N\n0.928661 0.549366 0.309057 N\n0.178795 0.569196 0.590298 N\n0.591485 0.287310 0.021749 Cl\n0.515996 0.786284 0.906934 Cl\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Hg-N",
"density": 3.322841739675972,
"density_atomic": 0.07315963343635883,
"volume": 177.69361858966434,
"volume_molar": 8.231507563851626,
"formula_full": "Hg1 H4 C2 N4 Cl2",
"formula_reduced": "HgH4C2(N2Cl)2",
"formula_anonymous": "AB2C2D4E4",
"energy_above_hull": 3.9071135180769234,
"spacegroup": 1
},
{
"id": "jvasp-116541",
"created_at": "2022-09-04T14:38:43.223994Z",
"updated_at": "2022-09-04T14:38:43.224021Z",
"structure_string": "Ho1 H9 C5 N2 O8\n1.0\n6.399039 0.092026 1.782611\n2.449456 5.912389 1.782611\n0.125725 0.085315 6.516054\nHo H C N O\n1 9 5 2 8\ndirect\n0.095247 0.904753 -0.000000 Ho\n0.890629 0.553032 0.399258 H\n0.446968 0.109371 0.600741 H\n0.596414 0.655019 0.526198 H\n0.344981 0.403586 0.473801 H\n0.644847 0.378448 0.822436 H\n0.621552 0.355153 0.177563 H\n0.656207 0.712279 0.109362 H\n0.287721 0.343792 0.890637 H\n0.008282 0.991719 0.500000 H\n0.164177 0.835824 0.500000 C\n0.159867 0.364592 0.043877 C\n0.635408 0.840133 0.956122 C\n0.620241 0.200143 0.297676 C\n0.799857 0.379759 0.702323 C\n0.761540 0.543251 0.529216 N\n0.456749 0.238460 0.470783 N\n0.994496 0.234431 0.733752 O\n0.765569 0.005504 0.266248 O\n0.244476 0.745062 0.331014 O\n0.254939 0.755524 0.668985 O\n0.459925 0.891043 0.877814 O\n0.108957 0.540075 0.122185 O\n0.075463 0.216916 0.130160 O\n0.783084 0.924537 0.869839 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Ho",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Ho-N-O",
"density": 2.6638339964105495,
"density_atomic": 0.10281638544179887,
"volume": 243.1519051421207,
"volume_molar": 5.857179995312076,
"formula_full": "Ho1 H9 C5 N2 O8",
"formula_reduced": "HoH9C5(NO4)2",
"formula_anonymous": "AB2C5D8E9",
"energy_above_hull": 4.267130402666667,
"spacegroup": 5
}
]
}