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{
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{
"id": "jvasp-112189",
"created_at": "2022-09-04T14:38:45.998713Z",
"updated_at": "2022-09-04T14:38:45.998729Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n3.515317 0.000138 0.962669\n1.465914 6.729213 1.547246\n-0.022773 -0.156740 6.982985\nSn H C F\n2 8 4 4\ndirect\n0.412046 0.541775 0.490100 Sn\n0.912655 0.041815 0.990068 Sn\n0.002834 0.367319 0.085685 H\n0.321702 0.216307 0.394477 H\n0.799893 0.174628 0.431726 H\n0.524656 0.408936 0.048445 H\n0.374298 0.908932 0.548410 H\n0.424045 0.716304 0.894461 H\n0.950243 0.674674 0.931769 H\n0.900537 0.867249 0.585722 H\n0.586928 0.273648 0.351819 C\n0.737651 0.309943 0.128348 C\n0.180479 0.809919 0.628356 C\n0.144115 0.773662 0.851822 C\n0.463074 0.139394 0.805399 F\n0.948627 0.639367 0.305434 F\n0.861574 0.444179 0.674770 F\n0.376010 0.944215 0.174741 F\n",
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{
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"created_at": "2022-09-04T14:38:46.351754Z",
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.265156 0.005168 0.164611\n1.949046 4.347109 0.235991\n0.419781 0.106698 18.758465\nSn H C F\n2 24 12 4\ndirect\n0.195542 0.753246 0.470174 Sn\n0.455218 0.475589 0.968704 Sn\n0.213516 0.391614 0.097502 H\n0.484786 0.589007 0.100074 H\n0.006523 0.064100 0.089594 H\n0.719137 0.886103 0.101113 H\n0.701033 0.918077 0.612313 H\n0.492811 0.574873 0.595360 H\n0.189267 0.410786 0.589048 H\n0.266212 0.812591 0.717939 H\n-0.017561 0.628584 0.725608 H\n0.753266 0.329637 0.720435 H\n0.478367 0.139509 0.734077 H\n0.978728 0.105334 0.607352 H\n0.494719 0.156519 0.218258 H\n-0.213967 0.330264 0.205069 H\n0.746354 -0.029178 0.336836 H\n0.056858 0.121027 0.319342 H\n0.221965 0.434818 0.357574 H\n0.033960 0.092092 0.837377 H\n0.533843 0.594282 0.343830 H\n0.753297 0.908199 0.851874 H\n0.241891 0.426415 0.844897 H\n0.528711 0.610333 0.833178 H\n-0.017553 0.636681 0.229655 H\n0.281372 0.802080 0.211838 H\n0.004659 0.842463 0.705850 C\n0.754737 0.092902 0.113816 C\n0.227790 0.624487 0.582224 C\n0.962525 0.886756 0.624788 C\n0.470251 0.380163 0.081981 C\n0.739008 0.118050 0.744634 C\n0.776107 0.112026 0.825687 C\n0.009609 0.912529 0.314791 C\n0.022949 0.847928 0.235349 C\n0.500602 0.403824 0.856182 C\n0.264409 0.645878 0.359277 C\n0.751791 0.119307 0.194993 C\n-0.088519 0.573259 0.970275 F\n0.650732 0.852148 0.470851 F\n0.981719 0.220737 0.468606 F\n0.249395 -0.054620 0.966420 F\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "C-F-H-Sn",
"density": 2.3036933700041873,
"density_atomic": 0.12095361498611258,
"volume": 347.2405517174685,
"volume_molar": 4.978884476244417,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
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},
{
"id": "jvasp-112191",
"created_at": "2022-09-04T14:38:44.105376Z",
"updated_at": "2022-09-04T14:38:44.105401Z",
"structure_string": "H20 Pb1 C12 O4\n1.0\n3.996250 -0.251134 -0.348763\n-0.481280 4.711320 -0.310853\n0.513128 1.090021 16.233324\nH Pb C O\n20 1 12 4\ndirect\n0.648471 0.486773 0.377566 H\n0.989567 0.389032 0.479233 H\n0.146031 0.280780 0.901520 H\n0.544941 0.269641 0.950954 H\n0.384374 0.496362 0.778858 H\n0.799878 0.495543 0.819067 H\n0.603351 0.690241 0.646040 H\n0.019241 0.689542 0.686391 H\n0.816522 0.865229 0.510957 H\n0.229559 0.852586 0.551448 H\n0.023702 0.013960 0.372807 H\n0.422621 -0.032937 0.414921 H\n0.292362 0.822703 0.896231 H\n0.700532 0.800755 0.938709 H\n0.511846 0.026424 0.759471 H\n0.929423 0.026547 0.799307 H\n0.743242 0.219014 0.620674 H\n0.160248 0.215094 0.660357 H\n0.251888 0.506775 0.327745 H\n0.403378 0.367247 0.518045 H\n0.857298 0.854120 0.151052 Pb\n0.203922 0.429473 0.024713 C\n0.347181 0.404702 0.941476 C\n0.487489 0.683779 0.900454 C\n0.596971 0.627131 0.814287 C\n0.714454 0.894734 0.765260 C\n0.818738 0.823443 0.679830 C\n0.256299 0.128895 0.404299 C\n0.038563 -0.004821 0.543170 C\n0.174499 0.241389 0.487656 C\n0.423908 0.356679 0.347044 C\n0.531445 0.229956 0.269106 C\n0.941104 0.082865 0.627781 C\n-0.021738 0.229202 0.045436 O\n0.765711 0.367403 0.229063 O\n0.388094 -0.022860 0.246572 O\n0.310514 0.651829 0.070180 O\n",
"nsites": 37,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-H-O-Pb",
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"density_atomic": 0.12087832882208244,
"volume": 306.09291475612065,
"volume_molar": 4.981985454864972,
"formula_full": "H20 Pb1 C12 O4",
"formula_reduced": "H20Pb(C3O)4",
"formula_anonymous": "AB4C12D20",
"energy_above_hull": 4.670674454594595,
"spacegroup": 1
},
{
"id": "jvasp-112192",
"created_at": "2022-09-04T14:38:44.727054Z",
"updated_at": "2022-09-04T14:38:44.727078Z",
"structure_string": "H16 Pb2 C12 O8\n1.0\n4.177594 -0.006561 -0.646738\n-0.536071 7.620613 -0.907912\n-0.186629 0.055463 10.859189\nH Pb C O\n16 2 12 8\ndirect\n0.238114 0.833347 0.680568 H\n0.579802 0.132656 0.284461 H\n0.545926 0.631142 0.302259 H\n0.526361 0.348949 0.339924 H\n0.533794 0.858980 0.337149 H\n0.098023 0.883333 0.455448 H\n0.135648 0.156289 0.413352 H\n0.131861 0.657802 0.411628 H\n0.107387 0.381608 0.459014 H\n0.652183 0.806704 0.571203 H\n0.676678 0.082884 0.523828 H\n0.685998 0.581172 0.527374 H\n0.257718 0.115525 0.642910 H\n0.250246 0.605511 0.645657 H\n0.204308 0.331821 0.698372 H\n0.648448 0.308205 0.569497 H\n0.149884 0.489056 0.015275 Pb\n0.634025 0.975463 0.967563 Pb\n0.711514 0.260852 0.317838 C\n0.833216 0.330007 0.208420 C\n0.809042 0.787740 0.198156 C\n0.966431 0.254263 0.434985 C\n0.961680 0.754468 0.433944 C\n0.695847 0.754880 0.319062 C\n0.975022 0.676721 0.784661 C\n0.822351 0.710034 0.548879 C\n0.072578 0.203628 0.665001 C\n0.088194 0.709607 0.663757 C\n0.950903 0.134489 0.774430 C\n0.817648 0.210225 0.547858 C\n0.675286 0.687343 0.094802 O\n0.774474 0.550900 0.787887 O\n0.696454 0.032523 0.754026 O\n0.108771 0.777106 0.888018 O\n0.115539 0.173531 0.887314 O\n0.009624 0.913542 0.194925 O\n0.087642 0.431995 0.228840 O\n0.668626 0.290967 0.095528 O\n",
"nsites": 38,
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"density_atomic": 0.11015075626009942,
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"formula_full": "H16 Pb2 C12 O8",
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"spacegroup": 2
},
{
"id": "jvasp-112193",
"created_at": "2022-09-04T14:38:45.423499Z",
"updated_at": "2022-09-04T14:38:45.423526Z",
"structure_string": "H36 C24\n1.0\n7.272993 0.013657 2.108200\n1.063728 7.254429 2.819860\n0.007841 0.008439 8.099359\nH C\n36 24\ndirect\n0.482321 0.417797 0.140903 H\n0.499775 0.362070 0.518438 H\n0.500225 0.637930 0.481562 H\n0.454899 0.221621 0.747397 H\n0.545101 0.778380 0.252603 H\n0.144046 0.858088 0.620091 H\n0.855954 0.141912 0.379909 H\n0.307378 0.663944 0.698515 H\n0.692622 0.336056 0.301485 H\n0.019008 0.870094 0.932315 H\n0.162544 0.657726 0.010429 H\n0.837455 0.342274 0.989571 H\n0.261796 0.033059 0.930169 H\n0.738204 0.966942 0.069831 H\n0.414093 0.822386 0.980691 H\n0.585907 0.177614 0.019308 H\n0.863020 0.612536 0.210422 H\n0.136980 0.387465 0.789578 H\n0.980991 0.129907 0.067685 H\n0.172588 0.511954 0.554571 H\n0.827412 0.488046 0.445429 H\n0.517679 0.582204 0.859097 H\n0.285493 0.457118 0.308317 H\n0.714507 0.542882 0.691683 H\n0.707941 0.689976 -0.007872 H\n0.092552 0.357375 0.171582 H\n0.907448 0.642626 0.828418 H\n0.292059 0.310024 0.007871 H\n0.658181 0.009129 0.788781 H\n0.150455 0.044149 0.377254 H\n0.849545 0.955852 0.622746 H\n0.057439 0.267768 0.506958 H\n0.942561 0.732233 0.493042 H\n0.046255 0.134370 0.736856 H\n0.341818 0.990872 0.211219 H\n0.953744 0.865631 0.263144 H\n0.803804 0.625124 0.346277 C\n0.400217 0.278276 0.623573 C\n0.599783 0.721725 0.376427 C\n0.385491 0.927792 0.688677 C\n0.758174 0.200226 0.289587 C\n0.241826 0.799774 0.710413 C\n0.160638 0.795510 0.909575 C\n0.196196 0.374877 0.653723 C\n0.839362 0.204491 0.090425 C\n0.614509 0.072209 0.311323 C\n0.867548 0.779620 0.382895 C\n0.638605 0.642116 0.762986 C\n0.659080 0.870573 0.431785 C\n0.340920 0.129428 0.568215 C\n0.724712 0.906369 0.719823 C\n0.275288 0.093632 0.280177 C\n0.761268 0.706470 0.847249 C\n0.238732 0.293531 0.152751 C\n0.361394 0.357884 0.237014 C\n0.592221 0.846095 0.637119 C\n0.407778 0.153906 0.362881 C\n0.313139 0.904175 0.897082 C\n0.132451 0.220381 0.617105 C\n0.686861 0.095825 0.102918 C\n",
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],
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"density_atomic": 0.14053425088949503,
"volume": 426.94218398886426,
"volume_molar": 4.285176547271265,
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{
"id": "jvasp-112194",
"created_at": "2022-09-04T14:38:44.152619Z",
"updated_at": "2022-09-04T14:38:44.152646Z",
"structure_string": "H28 C42\n1.0\n6.701431 -0.022408 -1.823377\n-0.924837 8.273341 -0.190036\n-0.012935 -0.170394 11.760911\nH C\n28 42\ndirect\n0.361665 0.054531 0.932132 H\n0.890842 0.140972 0.915095 H\n0.109157 0.859028 0.084904 H\n0.211571 0.129391 0.064261 H\n0.788428 0.870609 0.935738 H\n0.702379 0.698263 0.748284 H\n0.068807 0.492362 0.287225 H\n0.931192 0.507638 0.712775 H\n0.582173 0.422551 0.322458 H\n0.417826 0.577449 0.677541 H\n0.687890 0.522926 0.533353 H\n0.312109 0.477074 0.466646 H\n0.933665 0.772391 0.597725 H\n0.066333 0.227609 0.402274 H\n0.297619 0.301737 0.251715 H\n0.930718 0.083724 0.551394 H\n0.069280 0.916276 0.448605 H\n0.638334 0.945469 0.067868 H\n0.270247 0.818605 0.786009 H\n0.395328 0.822718 0.605790 H\n0.604670 0.177282 0.394209 H\n0.729752 0.181395 0.213991 H\n0.381791 0.936712 0.423484 H\n0.705470 0.299724 0.721875 H\n0.294529 0.700277 0.278124 H\n0.038308 0.184986 0.761416 H\n0.961691 0.815014 0.238584 H\n0.618208 0.063288 0.576515 H\n0.312370 0.468172 0.649515 C\n0.710258 0.537991 0.141906 C\n0.687629 0.531828 0.350484 C\n0.601956 0.330359 0.930100 C\n0.398043 0.669641 0.069900 C\n0.471950 0.446242 0.945435 C\n0.528048 0.553758 0.054564 C\n0.289741 0.462009 0.858093 C\n0.154996 0.565880 0.881093 C\n0.892265 0.787555 0.921427 C\n0.969102 0.581271 0.795545 C\n0.030897 0.418729 0.204455 C\n0.841788 0.687528 0.814960 C\n0.158210 0.312473 0.185039 C\n0.107734 0.212445 0.078572 C\n0.070704 0.780235 0.004466 C\n0.929295 0.219765 0.995533 C\n0.747576 0.588748 0.469128 C\n0.845002 0.434120 0.118906 C\n0.252422 0.411252 0.530871 C\n0.437018 0.925673 0.671018 C\n0.115007 0.272354 0.494834 C\n0.538919 0.194098 0.836635 C\n0.461079 0.805903 0.163364 C\n0.418043 0.056509 0.854039 C\n0.581956 0.943491 0.145961 C\n0.366333 0.923479 0.771641 C\n0.633665 0.076521 0.228359 C\n0.208840 0.670252 0.988523 C\n0.562981 0.074327 0.328981 C\n0.884991 0.727646 0.505166 C\n0.560470 0.060946 0.653966 C\n0.610675 0.193885 0.735996 C\n0.389323 0.806115 0.264003 C\n0.238073 0.387196 0.734330 C\n0.761926 0.612804 0.265669 C\n0.098775 0.248915 0.696919 C\n0.901224 0.751085 0.303080 C\n0.038410 0.191915 0.578531 C\n0.961588 0.808085 0.421468 C\n0.439528 0.939054 0.346033 C\n0.791158 0.329748 0.011477 C\n",
"nsites": 70,
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"elements": [
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"density": 1.3584635530489,
"density_atomic": 0.10750713620824724,
"volume": 651.1195672109259,
"volume_molar": 5.601619550477823,
"formula_full": "H28 C42",
"formula_reduced": "H2C3",
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"energy_above_hull": 4.960606,
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},
{
"id": "jvasp-112195",
"created_at": "2022-09-04T14:38:45.478782Z",
"updated_at": "2022-09-04T14:38:45.478794Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.141402 0.072298 0.071405\n1.244016 4.368674 0.652907\n-0.214693 -0.066444 11.704138\nCd H C O\n1 12 8 4\ndirect\n0.947062 0.784493 0.192305 Cd\n0.682183 0.280819 0.580867 H\n0.842958 0.700625 0.896711 H\n0.455712 0.728919 0.959616 H\n0.531462 0.844224 0.696644 H\n0.153505 0.868311 0.768189 H\n0.090282 0.427345 0.660979 H\n0.577292 0.651690 0.499755 H\n0.755766 0.283732 0.786120 H\n0.369879 0.313434 0.852832 H\n0.255126 0.137536 0.474475 H\n0.064709 0.528211 0.415265 H\n0.014492 0.794184 0.580078 H\n0.834466 0.320451 0.022955 C\n0.669692 0.566470 0.923688 C\n0.542696 0.446389 0.822039 C\n0.360746 0.708941 0.728248 C\n0.470610 0.470357 0.538779 C\n0.305786 0.354831 0.442501 C\n0.530723 0.312709 0.340123 C\n0.214094 0.600921 0.626740 C\n0.761648 0.067320 0.027235 O\n0.755164 0.057354 0.340181 O\n0.491868 0.548254 0.261233 O\n0.032793 0.360921 0.098848 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
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"H",
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],
"chemical_system": "C-Cd-H-O",
"density": 2.2403752148940406,
"density_atomic": 0.11852032359005027,
"volume": 210.9342874094105,
"volume_molar": 5.0811038795590635,
"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
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},
{
"id": "jvasp-112196",
"created_at": "2022-09-04T14:38:45.813416Z",
"updated_at": "2022-09-04T14:38:45.813427Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.019901 0.110565 0.402712\n0.895008 4.249393 0.273169\n-0.085899 0.083105 13.094470\nCd H C O\n1 14 9 4\ndirect\n0.960363 0.093518 0.813894 Cd\n0.548927 0.171730 0.451171 H\n0.224701 0.769371 0.169128 H\n0.661677 0.718288 0.126766 H\n0.403143 0.715105 0.362869 H\n0.832440 0.666244 0.313927 H\n0.970108 0.116009 0.395295 H\n0.030929 0.591384 0.489706 H\n0.207748 0.271967 0.084499 H\n0.645560 0.206396 0.046651 H\n0.358022 0.243746 0.268261 H\n0.790333 0.186311 0.222931 H\n0.403944 0.819866 0.547618 H\n0.402274 0.461027 0.619053 H\n0.011441 0.244826 0.565270 H\n0.325087 0.570972 0.961015 C\n0.415006 0.394601 0.062229 C\n0.461366 0.589461 0.150586 C\n0.560537 0.371320 0.245060 C\n0.859995 0.437161 0.518287 C\n0.750461 0.297731 0.425972 C\n0.565220 0.619682 0.588556 C\n0.675341 0.743007 0.681683 C\n0.632968 0.535628 0.337405 C\n0.110337 0.841502 0.963044 O\n0.936344 0.588205 0.725935 O\n0.510644 0.013307 0.714537 O\n0.450052 0.438584 0.877841 O\n",
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"volume_molar": 4.784781673721769,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
"energy_above_hull": 4.4795340625,
"spacegroup": 1
},
{
"id": "jvasp-112197",
"created_at": "2022-09-04T14:38:45.512459Z",
"updated_at": "2022-09-04T14:38:45.512494Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.855065 0.026831 -0.233346\n-0.563846 4.323288 -0.553964\n-0.226463 -0.071559 15.040204\nCd H C O\n1 16 10 4\ndirect\n0.506414 0.008784 0.145015 Cd\n0.529357 0.827894 0.523873 H\n0.238590 0.598481 0.918747 H\n0.834315 0.613846 0.963384 H\n0.952834 0.477051 0.761463 H\n0.534771 0.490374 0.799233 H\n0.670124 0.373500 0.600664 H\n0.246901 0.363571 0.636656 H\n0.392787 0.269140 0.438254 H\n0.962600 0.226816 0.471296 H\n0.037346 0.034409 0.850946 H\n0.628435 0.068123 0.892833 H\n0.778521 0.930849 0.687613 H\n0.360031 0.935448 0.726128 H\n0.302625 0.719889 0.360049 H\n0.878281 0.671870 0.394082 H\n0.107121 0.808314 0.560706 H\n0.161929 0.337283 0.026563 C\n0.022039 0.455096 0.942643 C\n0.851676 0.200854 0.867919 C\n0.730483 0.332512 0.783094 C\n0.579290 0.084290 0.704670 C\n0.186911 0.100964 0.456862 C\n0.318797 0.969253 0.540703 C\n0.082299 0.846372 0.376965 C\n0.928528 0.950640 0.292356 C\n0.453692 0.217403 0.620498 C\n0.429664 0.485401 0.075468 O\n0.994895 0.814521 0.215148 O\n0.715177 0.151035 0.296648 O\n0.023975 0.078375 0.046166 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "C-Cd-H-O",
"density": 2.0724050572731985,
"density_atomic": 0.12374823987520955,
"volume": 250.50861354683576,
"volume_molar": 4.8664455882951225,
"formula_full": "Cd1 H16 C10 O4",
"formula_reduced": "CdH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
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},
{
"id": "jvasp-112198",
"created_at": "2022-09-04T14:38:45.860663Z",
"updated_at": "2022-09-04T14:38:45.860694Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n4.000849 0.118352 0.445355\n0.911535 4.274517 -0.023115\n0.243435 0.034808 15.564686\nCd H C O\n1 18 11 4\ndirect\n0.967331 0.794038 0.839226 Cd\n0.637453 0.732389 0.532572 H\n0.124215 0.314552 0.565842 H\n0.049879 0.147475 0.103140 H\n0.160723 0.128744 0.300470 H\n0.757455 0.180142 0.262611 H\n0.844988 0.192474 0.460276 H\n0.449897 0.240501 0.418685 H\n0.255250 0.787832 0.485001 H\n0.460328 0.098550 0.137621 H\n0.524022 0.604388 0.067423 H\n0.111898 0.663618 0.035743 H\n0.255240 0.612888 0.222672 H\n0.849705 0.667831 0.186446 H\n0.961276 0.659658 0.377616 H\n0.561758 0.713998 0.338217 H\n0.712022 0.083187 0.614683 H\n0.664635 0.436709 0.675015 H\n0.093255 0.656221 0.629214 H\n0.499255 0.311384 0.963019 C\n0.335274 0.478739 0.048634 C\n0.233003 0.276690 0.122972 C\n0.069279 0.484577 0.203592 C\n0.943034 0.309188 0.281383 C\n0.276909 0.466094 0.589776 C\n0.633658 0.370860 0.437846 C\n0.453173 0.607021 0.511576 C\n0.522163 0.280569 0.649192 C\n0.345354 0.153301 0.727706 C\n0.774677 0.531769 0.358807 C\n0.710534 0.040960 0.964428 O\n0.054110 0.306106 0.765368 O\n0.485669 0.881421 0.755013 O\n0.436755 0.451508 0.893120 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.0542826184098466,
"density_atomic": 0.12876024535383623,
"volume": 264.05665744552743,
"volume_molar": 4.677018705153142,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.563826580882353,
"spacegroup": 1
},
{
"id": "jvasp-112199",
"created_at": "2022-09-04T14:38:44.205995Z",
"updated_at": "2022-09-04T14:38:44.206022Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.907098 -0.070667 -0.045692\n-1.063459 4.351733 -0.306983\n0.214205 0.023305 15.949988\nCd H C O\n1 18 11 4\ndirect\n0.763489 0.892583 0.158320 Cd\n0.909597 0.554569 0.482872 H\n0.902642 0.087467 0.386064 H\n0.640606 -0.003602 0.883056 H\n0.449308 0.008576 0.694484 H\n0.878926 0.021807 0.730430 H\n0.668236 0.036278 0.541780 H\n0.095526 0.044334 0.578561 H\n0.334213 0.559524 0.520024 H\n0.217264 0.991530 0.842931 H\n0.253190 0.500275 0.931830 H\n0.646704 0.455831 0.978531 H\n0.466300 0.501945 0.782350 H\n0.890952 0.507796 0.820205 H\n0.679022 0.520000 0.632277 H\n0.108838 0.533679 0.668074 H\n0.176405 0.600264 0.330057 H\n0.579091 0.616905 0.380217 H\n0.313328 0.070703 0.427712 H\n0.087322 0.230352 0.074518 C\n0.401267 0.330410 0.945039 C\n0.470196 0.145369 0.866495 C\n0.638233 0.351620 0.797096 C\n0.701696 0.168408 0.716504 C\n0.152991 0.231328 0.413998 C\n0.920578 0.193303 0.564866 C\n0.082699 0.403523 0.495932 C\n0.343145 0.454905 0.350856 C\n0.467087 0.308808 0.272076 C\n0.856732 0.373458 0.645957 C\n0.185368 0.108962 0.000376 O\n0.709668 0.470691 0.228827 O\n0.338796 0.020544 0.251669 O\n0.192809 0.512051 0.092631 O\n",
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"nelements": 4,
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"O"
],
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"density": 2.0085446189908427,
"density_atomic": 0.12589343629143795,
"volume": 270.0696795763954,
"volume_molar": 4.783522427697501,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.565001875,
"spacegroup": 1
},
{
"id": "jvasp-11220",
"created_at": "2022-09-04T14:38:10.595658Z",
"updated_at": "2022-09-04T14:38:10.595681Z",
"structure_string": "V4 Zn1 O8\n1.0\n4.929061 -0.146781 3.507750\n1.729525 4.618001 3.507750\n-0.218586 -0.146781 6.045840\nV Zn O\n4 1 8\ndirect\n0.500000 0.999999 0.500002 V\n0.999998 0.500000 0.500001 V\n0.499999 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.499999 0.500001 0.499999 Zn\n0.756845 0.267855 0.756847 O\n0.243152 0.243154 0.732146 O\n0.243152 0.732146 0.243153 O\n0.732144 0.243154 0.243154 O\n0.266613 0.266614 0.266613 O\n0.733385 0.733387 0.733387 O\n0.267854 0.756847 0.756847 O\n0.756846 0.756847 0.267855 O\n",
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"elements": [
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"Zn",
"O"
],
"chemical_system": "O-V-Zn",
"density": 4.565601080052256,
"density_atomic": 0.0899944156884368,
"volume": 144.45340747593013,
"volume_molar": 6.691682716012981,
"formula_full": "V4 Zn1 O8",
"formula_reduced": "V4ZnO8",
"formula_anonymous": "AB4C8",
"energy_above_hull": 3.1494311692307693,
"spacegroup": 166
}
]
}