HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4532",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4530",
"results": [
{
"id": "jvasp-101879",
"created_at": "2022-09-04T14:36:53.308870Z",
"updated_at": "2022-09-04T14:36:53.308900Z",
"structure_string": "Sn1 H18 C10 O4\n1.0\n4.547978 0.042242 0.090996\n1.422530 6.638557 2.311628\n-0.212367 -0.254103 9.434039\nSn H C O\n1 18 10 4\ndirect\n0.275397 0.305223 0.334398 Sn\n0.504514 0.640392 0.884861 H\n0.235874 0.958072 0.296732 H\n-0.012047 0.685090 0.318260 H\n0.865340 0.611584 0.164036 H\n0.220123 0.682690 0.163707 H\n0.383337 0.831869 0.716658 H\n0.507464 0.915569 0.448897 H\n0.973583 0.508550 0.780593 H\n0.107522 0.963939 0.476040 H\n0.419083 0.598232 0.560932 H\n0.502765 0.395961 0.720334 H\n0.920685 0.019816 0.063566 H\n0.823921 0.225190 0.905345 H\n0.360916 0.104113 0.849065 H\n0.454501 0.902011 0.012919 H\n0.955700 0.784137 0.908606 H\n0.831595 0.976337 0.740852 H\n0.890218 0.709578 0.615652 H\n0.751811 0.876223 0.838430 C\n0.553263 0.001780 0.922848 C\n0.726585 0.119502 0.990791 C\n0.609759 0.496916 0.635986 C\n0.785674 0.612287 0.704613 C\n0.531836 0.234240 0.081020 C\n0.797485 0.375842 0.548424 C\n0.281194 0.994226 0.398252 C\n0.058409 0.611721 0.233381 C\n0.586333 0.739681 0.787622 C\n0.082845 0.345257 0.560143 O\n0.660674 0.250866 0.199271 O\n0.253138 0.301046 0.050523 O\n0.674428 0.307846 0.456596 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 1.8569357421261194,
"density_atomic": 0.11497784443011684,
"volume": 287.0118166118281,
"volume_molar": 5.237653210362834,
"formula_full": "Sn1 H18 C10 O4",
"formula_reduced": "SnH18(C5O2)2",
"formula_anonymous": "AB4C10D18",
"energy_above_hull": 4.552888657575758,
"spacegroup": 1
},
{
"id": "jvasp-101822",
"created_at": "2022-09-04T14:36:52.015442Z",
"updated_at": "2022-09-04T14:36:52.015462Z",
"structure_string": "H14 C16 N2 O2\n1.0\n3.943758 -0.022926 -0.059886\n0.264318 8.443982 3.751592\n-0.258349 0.124833 9.166822\nH C N O\n14 16 2 2\ndirect\n0.118438 0.643461 0.764139 H\n0.232682 0.975788 0.117375 H\n0.232681 0.475788 0.617374 H\n0.697319 0.806582 0.678649 H\n0.806257 0.639018 0.532653 H\n0.806257 0.139018 0.032652 H\n0.918676 0.164686 0.764497 H\n0.697318 0.306582 0.178649 H\n0.412979 0.219200 0.458118 H\n0.412981 0.719200 0.958118 H\n0.698365 0.310368 0.591515 H\n0.698368 0.810368 0.091515 H\n0.118438 0.143461 0.264139 H\n0.918678 0.664684 0.264498 H\n0.528490 0.795786 0.314599 C\n0.324606 0.935665 0.242889 C\n0.324604 0.435666 0.742890 C\n0.261147 0.030019 0.324376 C\n0.261148 0.530019 0.824377 C\n0.485575 0.078717 0.698159 C\n0.485575 0.578717 0.198157 C\n0.528489 0.295786 0.814598 C\n0.586505 0.341139 0.057346 C\n0.405020 0.487000 0.979675 C\n0.646626 0.747677 0.474534 C\n0.646624 0.247678 0.974534 C\n0.586506 0.841138 0.557346 C\n0.664115 0.217414 0.712782 C\n0.664116 0.717416 0.212784 C\n0.405020 0.987000 0.479674 C\n0.406877 0.603245 0.042746 N\n0.406877 0.103246 0.542748 N\n0.445038 0.450896 0.316423 O\n0.445040 0.950897 0.816422 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.4576362347048368,
"density_atomic": 0.11207704727437283,
"volume": 303.36273864144107,
"volume_molar": 5.373215039523087,
"formula_full": "H14 C16 N2 O2",
"formula_reduced": "H7C8NO",
"formula_anonymous": "ABC7D8",
"energy_above_hull": 5.434016279411764,
"spacegroup": 1
},
{
"id": "jvasp-104157",
"created_at": "2022-09-04T14:36:54.528764Z",
"updated_at": "2022-09-04T14:36:54.528790Z",
"structure_string": "H12 C18 S2 O2\n1.0\n5.855132 0.009787 1.920325\n4.419077 6.953526 0.221977\n0.068522 -0.110861 8.489343\nH C S O\n12 18 2 2\ndirect\n0.216220 0.420128 0.992630 H\n0.977003 0.721791 0.700205 H\n0.937899 0.439612 0.317397 H\n0.937899 0.439612 0.817397 H\n0.704531 0.736933 0.530317 H\n0.704531 0.736933 0.030317 H\n0.977004 0.721791 0.200205 H\n0.593044 0.218467 0.722530 H\n0.885126 0.233947 0.148790 H\n0.885126 0.233947 0.648790 H\n0.216219 0.420128 0.492630 H\n0.593044 0.218467 0.222530 H\n0.738625 0.230741 0.761667 C\n0.192006 0.924728 0.749562 C\n0.192006 0.924728 0.249562 C\n0.189168 0.658067 0.618719 C\n0.189168 0.658067 0.118719 C\n0.322961 0.489502 0.501941 C\n0.322962 0.489502 0.001941 C\n0.738625 0.230741 0.261667 C\n0.328060 0.746427 0.632721 C\n0.601369 0.664198 0.023588 C\n0.592934 0.410018 0.391926 C\n0.592935 0.410018 0.891926 C\n0.601369 0.664198 0.523588 C\n0.729239 0.500205 0.404181 C\n0.729239 0.500205 0.904181 C\n0.886911 0.046414 0.330650 C\n0.886912 0.046414 0.830650 C\n0.328060 0.746427 0.132721 C\n0.336822 0.018711 0.311375 S\n0.336822 0.018711 0.811374 S\n0.766393 0.002209 0.451130 O\n0.766391 0.002209 0.951131 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.56803659692538,
"density_atomic": 0.0989652756542901,
"volume": 343.55484562858504,
"volume_molar": 6.085104821045324,
"formula_full": "H12 C18 S2 O2",
"formula_reduced": "H6C9SO",
"formula_anonymous": "ABC6D9",
"energy_above_hull": 5.453828441176469,
"spacegroup": 1
},
{
"id": "jvasp-104166",
"created_at": "2022-09-04T14:36:54.894165Z",
"updated_at": "2022-09-04T14:36:54.894178Z",
"structure_string": "H14 C16 N2 O2\n1.0\n5.677266 -0.001105 -1.457931\n-2.296212 7.139285 -1.188756\n-0.023865 -0.062967 7.404979\nH C N O\n14 16 2 2\ndirect\n0.060845 0.253011 0.027801 H\n0.902740 0.418713 0.371465 H\n0.695314 0.486402 0.199894 H\n0.709776 0.736862 0.060431 H\n0.331918 0.557301 0.995817 H\n0.652819 0.685998 0.429204 H\n0.604336 0.759184 0.723331 H\n0.211625 0.560532 0.652125 H\n0.141911 0.985926 0.503978 H\n0.169577 0.229642 0.365354 H\n0.658389 0.044702 0.949161 H\n0.766916 0.022419 0.289569 H\n0.117172 0.190198 0.735142 H\n0.338887 0.908129 0.671486 H\n0.172260 0.601348 0.935566 C\n0.087271 0.623499 0.251035 C\n0.821335 0.699070 0.972117 C\n0.761244 0.712552 0.783704 C\n0.866306 0.540616 0.321469 C\n0.029597 0.644419 0.053573 C\n0.896167 0.658179 0.662486 C\n0.104269 0.602011 0.742498 C\n0.351105 0.150151 0.964716 C\n0.276564 0.188207 0.274482 C\n0.216883 0.204380 0.086664 C\n0.314830 0.033689 0.623408 C\n0.477367 0.124501 0.351846 C\n0.613662 0.074408 0.231302 C\n0.551624 0.084347 0.040787 C\n0.536038 0.104334 0.549932 C\n0.281960 0.162724 0.776833 N\n0.820381 0.662827 0.472666 N\n0.749686 0.124296 0.651350 O\n0.301941 0.651019 0.356340 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.4777540726740634,
"density_atomic": 0.11362389951600343,
"volume": 299.23282113030496,
"volume_molar": 5.300065202525291,
"formula_full": "H14 C16 N2 O2",
"formula_reduced": "H7C8NO",
"formula_anonymous": "ABC7D8",
"energy_above_hull": 5.435026867647058,
"spacegroup": 1
},
{
"id": "jvasp-24941",
"created_at": "2022-09-04T14:38:03.189491Z",
"updated_at": "2022-09-04T14:38:03.189518Z",
"structure_string": "Rb4 Sb8 O22\n1.0\n7.284764 0.003438 -0.609254\n-0.235432 7.147468 -2.774853\n0.011304 -0.006171 10.585797\nRb Sb O\n4 8 22\ndirect\n0.745468 0.491887 0.983776 Rb\n0.005009 0.733438 0.466877 Rb\n0.254531 0.508113 0.016225 Rb\n0.994990 0.266562 0.533124 Rb\n0.435276 0.916667 0.348690 Sb\n0.902701 0.927767 0.855538 Sb\n0.618004 0.075692 0.151381 Sb\n0.381995 0.924309 0.848621 Sb\n0.435275 0.432027 0.348690 Sb\n0.564724 0.083334 0.651311 Sb\n0.097298 0.072233 0.144463 Sb\n0.564725 0.567973 0.651311 Sb\n0.430302 0.656347 0.824203 O\n0.430298 0.167852 0.824201 O\n0.332786 0.476240 0.528264 O\n0.345045 0.023914 0.047827 O\n0.645813 0.339938 0.679880 O\n0.812862 0.671445 0.741106 O\n0.332786 0.052026 0.528265 O\n-0.000000 0.171606 -0.000001 O\n0.187138 0.328556 0.258895 O\n0.492271 0.833551 0.667105 O\n0.507728 0.166449 0.332896 O\n0.569701 0.832149 0.175800 O\n0.000000 0.828394 0.000002 O\n0.812861 0.069652 0.741103 O\n0.354187 0.660063 0.320121 O\n0.654954 0.976087 0.952174 O\n0.569697 0.343653 0.175798 O\n0.667214 0.947974 0.471736 O\n0.132621 0.881091 0.762191 O\n0.667214 0.523761 0.471737 O\n0.187138 0.930348 0.258898 O\n0.867378 0.118910 0.237810 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"O"
],
"chemical_system": "O-Rb-Sb",
"density": 5.025638776046911,
"density_atomic": 0.061693752428252,
"volume": 551.1092884087573,
"volume_molar": 9.761346202767566,
"formula_full": "Rb4 Sb8 O22",
"formula_reduced": "Rb2Sb4O11",
"formula_anonymous": "A2B4C11",
"energy_above_hull": 2.194841347058824,
"spacegroup": 12
},
{
"id": "jvasp-30296",
"created_at": "2022-09-04T14:37:51.604048Z",
"updated_at": "2022-09-04T14:37:51.604078Z",
"structure_string": "Zn2 H12 Se4 O16\n1.0\n-7.132204 -0.156367 0.000000\n-2.939864 7.233296 0.000000\n0.000000 0.000000 -6.853746\nZn H Se O\n2 12 4 16\ndirect\n0.499999 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.879165 0.917749 0.344035 H\n0.762023 0.740301 0.522716 H\n0.737976 0.759699 0.022716 H\n0.736650 0.369851 0.787228 H\n0.620833 0.582251 0.844035 H\n0.763349 0.130149 0.287228 H\n0.236650 0.869851 0.712773 H\n0.379166 0.417749 0.155965 H\n0.263349 0.630149 0.212772 H\n0.262023 0.240301 0.977284 H\n0.237976 0.259699 0.477284 H\n0.120834 0.082251 0.655965 H\n0.051690 0.609896 0.733427 Se\n0.551690 0.109896 0.766574 Se\n0.948309 0.390104 0.266574 Se\n0.448309 0.890104 0.233427 Se\n0.192563 -0.000298 0.763414 O\n0.104226 0.243653 0.458742 O\n0.395774 0.256347 0.958742 O\n0.307437 0.500298 0.263414 O\n0.261555 0.655122 0.678004 O\n0.462103 0.245694 0.567502 O\n0.238443 0.844879 0.178004 O\n0.537896 0.754306 0.432499 O\n0.738444 0.344878 0.321997 O\n0.692562 0.499702 0.736586 O\n0.604225 0.743653 0.041259 O\n0.895773 0.756347 0.541259 O\n0.807437 0.000297 0.236586 O\n0.962102 0.745694 0.932499 O\n0.761555 0.155122 0.821997 O\n0.037897 0.254306 0.067502 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Zn",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Se-Zn",
"density": 3.327045107672464,
"density_atomic": 0.09530993749349352,
"volume": 356.730902297791,
"volume_molar": 6.318481491409132,
"formula_full": "Zn2 H12 Se4 O16",
"formula_reduced": "ZnH6(SeO4)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.587557360784313,
"spacegroup": 14
},
{
"id": "jvasp-23321",
"created_at": "2022-09-04T14:37:33.456231Z",
"updated_at": "2022-09-04T14:37:33.456256Z",
"structure_string": "Yb4 Be4 Si4 Ni2 O20\n1.0\n0.000000 4.581494 -0.050595\n7.460362 0.000000 0.000000\n0.000000 -0.001307 -10.057220\nYb Be Si Ni O\n4 4 4 2 20\ndirect\n0.996866 0.394623 0.170540 Yb\n0.003133 0.894623 0.329460 Yb\n0.003133 0.605377 0.829460 Yb\n0.996865 0.105377 0.670540 Yb\n0.447237 0.911763 0.845669 Be\n0.552761 0.088237 0.154332 Be\n0.447238 0.588237 0.345669 Be\n0.552761 0.411763 0.654332 Be\n0.514829 0.780483 0.580679 Si\n0.485169 0.280483 0.919321 Si\n0.485169 0.219517 0.419321 Si\n0.514830 0.719516 0.080679 Si\n-0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.253890 0.422838 0.975016 O\n0.720240 0.196504 0.030634 O\n0.279759 0.696504 0.469366 O\n0.279758 0.803495 0.969366 O\n0.720240 0.303496 0.530634 O\n0.253891 0.077161 0.475016 O\n0.746108 0.577161 0.024984 O\n0.746108 0.922838 0.524984 O\n0.791497 0.586295 0.349862 O\n0.725065 0.604420 0.627282 O\n0.208502 0.086295 0.150139 O\n0.208501 0.413705 0.650139 O\n0.319964 0.669452 0.211622 O\n0.680034 0.169452 0.288379 O\n0.274933 0.104420 0.872719 O\n0.680034 0.330548 0.788379 O\n0.725065 0.895580 0.127282 O\n0.274934 0.395580 0.372719 O\n0.791497 0.913705 0.849862 O\n0.319964 0.830548 0.711622 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Yb",
"Be",
"Si",
"Ni",
"O"
],
"chemical_system": "Be-Ni-O-Si-Yb",
"density": 6.173181501798684,
"density_atomic": 0.09890843266932835,
"volume": 343.75228767064925,
"volume_molar": 6.088601949778419,
"formula_full": "Yb4 Be4 Si4 Ni2 O20",
"formula_reduced": "Yb2Be2Si2NiO10",
"formula_anonymous": "AB2C2D2E10",
"energy_above_hull": 2.304238717647059,
"spacegroup": 14
},
{
"id": "jvasp-20858",
"created_at": "2022-09-04T14:37:18.082888Z",
"updated_at": "2022-09-04T14:37:18.082913Z",
"structure_string": "Na4 Ta8 O22\n1.0\n6.071851 0.004037 11.316960\n2.847315 5.362852 11.316960\n0.006710 0.004037 12.842932\nNa Ta O\n4 8 22\ndirect\n0.833729 0.833731 0.833730 Na\n0.166270 0.166270 0.166270 Na\n0.333730 0.333730 0.333730 Na\n0.666269 0.666271 0.666270 Na\n0.249999 0.613885 0.886116 Ta\n0.113884 0.750000 0.386116 Ta\n0.499999 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.886115 0.250001 0.613884 Ta\n0.386115 0.113885 0.750000 Ta\n0.613883 0.886116 0.250001 Ta\n0.749999 0.386116 0.113885 Ta\n0.501215 0.750001 0.998784 O\n0.593920 0.593921 0.593921 O\n0.906078 0.906080 0.906079 O\n0.406078 0.406079 0.406079 O\n0.093921 0.093921 0.093921 O\n0.747119 0.438934 0.222140 O\n0.498784 0.250000 0.001216 O\n0.250000 0.001216 0.498784 O\n0.001215 0.498784 0.250000 O\n0.247119 0.722140 0.938934 O\n0.938933 0.247121 0.722140 O\n0.722139 0.938934 0.247121 O\n0.777859 0.252881 0.561066 O\n0.561066 0.777860 0.252881 O\n0.252879 0.561067 0.777860 O\n0.752880 0.277860 0.061067 O\n0.061066 0.752880 0.277861 O\n0.277860 0.061067 0.752880 O\n0.222139 0.747120 0.438934 O\n0.438933 0.222141 0.747120 O\n0.998783 0.501217 0.750000 O\n0.749999 0.998784 0.501216 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Na",
"Ta",
"O"
],
"chemical_system": "Na-O-Ta",
"density": 7.523336457208086,
"density_atomic": 0.08143804120651481,
"volume": 417.4953068159024,
"volume_molar": 7.394751483190446,
"formula_full": "Na4 Ta8 O22",
"formula_reduced": "Na2Ta4O11",
"formula_anonymous": "A2B4C11",
"energy_above_hull": 3.655819605882353,
"spacegroup": 167
},
{
"id": "jvasp-23307",
"created_at": "2022-09-04T14:37:31.588421Z",
"updated_at": "2022-09-04T14:37:31.588439Z",
"structure_string": "Ho4 Ni2 B8 O20\n1.0\n0.000000 4.589043 -0.026664\n7.255706 0.000000 0.000000\n0.000000 -0.153633 -9.297882\nHo Ni B O\n4 2 8 20\ndirect\n0.001862 0.391918 0.166906 Ho\n0.998138 0.891918 0.333093 Ho\n0.001862 0.108082 0.666906 Ho\n0.998138 0.608083 0.833093 Ho\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.525951 0.899998 0.839670 B\n0.474050 0.399998 0.660329 B\n0.525950 0.600003 0.339671 B\n0.474050 0.100003 0.160329 B\n0.455627 0.728845 0.078937 B\n0.455627 0.771156 0.578937 B\n0.544373 0.271156 0.921062 B\n0.544373 0.228845 0.421062 B\n0.649969 0.835527 0.699507 O\n0.779413 0.389596 0.955109 O\n0.220587 0.889597 0.544890 O\n0.220587 0.610404 0.044890 O\n0.779413 0.110404 0.455109 O\n0.649968 0.664474 0.199507 O\n0.350031 0.164474 0.300492 O\n0.350032 0.335527 0.800492 O\n0.630056 0.731419 0.449416 O\n0.683372 0.082988 0.869673 O\n0.369944 0.268581 0.550583 O\n0.630056 0.768582 0.949416 O\n0.788345 0.084193 0.163302 O\n0.316628 0.917012 0.130326 O\n0.316628 0.582989 0.630326 O\n0.683372 0.417012 0.369674 O\n0.211655 0.584193 0.336697 O\n0.788345 0.415808 0.663302 O\n0.369944 0.231419 0.050583 O\n0.211655 0.915808 0.836697 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ho",
"Ni",
"B",
"O"
],
"chemical_system": "B-Ho-Ni-O",
"density": 6.347762726364079,
"density_atomic": 0.10981240154256848,
"volume": 309.6189457874664,
"volume_molar": 5.484026098514504,
"formula_full": "Ho4 Ni2 B8 O20",
"formula_reduced": "Ho2Ni(B2O5)2",
"formula_anonymous": "AB2C4D10",
"energy_above_hull": 3.21299522745098,
"spacegroup": 14
},
{
"id": "jvasp-22980",
"created_at": "2022-09-04T14:37:33.789388Z",
"updated_at": "2022-09-04T14:37:33.789409Z",
"structure_string": "Nb4 Tl8 S22\n1.0\n-7.874972 0.062233 -0.027732\n0.697988 8.886117 0.022183\n-0.230489 -4.017400 -12.713129\nNb Tl S\n4 8 22\ndirect\n0.119176 0.635080 0.304200 Nb\n0.880824 0.364921 0.695801 Nb\n0.333582 0.894892 0.189865 Nb\n0.666418 0.105108 0.810135 Nb\n0.935697 0.761470 0.022654 Tl\n0.778532 0.967993 0.428882 Tl\n0.221468 0.032007 0.571118 Tl\n0.064302 0.238530 0.977346 Tl\n0.497958 0.716878 0.883304 Tl\n0.750737 0.421511 0.418761 Tl\n0.249263 0.578489 0.581239 Tl\n0.502041 0.283122 0.116696 Tl\n0.638573 0.854099 0.664902 S\n0.034030 0.870743 0.253352 S\n0.965970 0.129257 0.746648 S\n0.273865 0.601360 0.109495 S\n0.726135 0.398640 0.890505 S\n0.470678 0.316219 0.882124 S\n0.529322 0.683781 0.117876 S\n0.270604 0.963278 0.042303 S\n0.729396 0.036722 0.957697 S\n0.361427 0.145901 0.335098 S\n0.041510 0.347742 0.243786 S\n0.397762 0.562661 0.348818 S\n0.885210 0.485608 0.185976 S\n0.114790 0.514392 0.814024 S\n0.958489 0.652258 0.756214 S\n0.589877 0.078156 0.255260 S\n0.392648 0.804550 0.370720 S\n0.607351 0.195450 0.629280 S\n0.989290 0.709595 0.467938 S\n0.010710 0.290405 0.532062 S\n0.602238 0.437339 0.651182 S\n0.410123 0.921844 0.744740 S\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Nb",
"Tl",
"S"
],
"chemical_system": "Nb-S-Tl",
"density": 5.062997916030318,
"density_atomic": 0.038223315873925405,
"volume": 889.5094322047972,
"volume_molar": 15.755150023779311,
"formula_full": "Nb4 Tl8 S22",
"formula_reduced": "Nb2Tl4S11",
"formula_anonymous": "A2B4C11",
"energy_above_hull": 2.119659952941176,
"spacegroup": 2
},
{
"id": "jvasp-20906",
"created_at": "2022-09-04T14:38:36.737720Z",
"updated_at": "2022-09-04T14:38:36.737737Z",
"structure_string": "Ta18 Fe4 S12\n1.0\n5.195937 -8.999626 0.000000\n5.195937 8.999626 -0.000000\n-0.000000 -0.000000 6.615771\nTa Fe S\n18 4 12\ndirect\n0.473501 0.216186 0.000000 Ta\n0.000000 0.541450 0.753467 Ta\n0.541450 0.000000 0.246533 Ta\n0.541450 0.000000 0.753467 Ta\n0.458550 0.458550 0.753467 Ta\n0.000000 0.541450 0.246533 Ta\n0.265499 0.809046 0.500000 Ta\n0.190955 0.456454 0.500000 Ta\n0.543546 0.734501 0.500000 Ta\n0.458550 0.458550 0.246533 Ta\n0.456454 0.190955 0.500000 Ta\n0.809046 0.265499 0.500000 Ta\n0.257315 0.783815 0.000000 Ta\n0.216186 0.473501 0.000000 Ta\n0.526499 0.742685 0.000000 Ta\n0.742685 0.526499 0.000000 Ta\n0.734501 0.543546 0.500000 Ta\n0.783815 0.257315 0.000000 Ta\n0.333333 0.666667 0.281894 Fe\n0.333333 0.666667 0.718106 Fe\n0.666667 0.333333 0.718106 Fe\n0.666667 0.333333 0.281894 Fe\n0.274020 0.274020 0.000000 S\n0.000000 0.297443 0.234955 S\n0.702557 0.702557 0.765045 S\n0.297443 0.000000 0.765045 S\n0.297443 0.000000 0.234955 S\n0.702557 0.702557 0.234955 S\n0.000000 0.297443 0.765045 S\n0.723406 0.000000 0.500000 S\n0.276595 0.276595 0.500000 S\n0.000000 0.723406 0.500000 S\n0.725980 0.000000 0.000000 S\n0.000000 0.725980 0.000000 S\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"S"
],
"chemical_system": "Fe-S-Ta",
"density": 10.373485976918436,
"density_atomic": 0.054951571767488334,
"volume": 618.7266152069527,
"volume_molar": 10.958996378631253,
"formula_full": "Ta18 Fe4 S12",
"formula_reduced": "Ta9(FeS3)2",
"formula_anonymous": "A2B6C9",
"energy_above_hull": 5.752199635294118,
"spacegroup": 189
},
{
"id": "jvasp-112118",
"created_at": "2022-09-04T14:38:42.728773Z",
"updated_at": "2022-09-04T14:38:42.728807Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.983606 0.101715 0.447062\n1.088914 4.288569 0.573912\n0.230135 -0.074990 15.660498\nCd H C O\n1 18 11 4\ndirect\n0.042472 0.940553 0.144939 Cd\n0.907798 0.670362 0.485841 H\n0.183625 0.216676 0.397842 H\n0.933116 0.283720 0.883779 H\n0.213563 0.363004 0.741124 H\n0.100165 0.728307 0.679572 H\n0.950822 0.109023 0.548441 H\n0.322429 0.107114 0.597956 H\n0.313136 0.637461 0.523623 H\n0.536042 0.290224 0.845530 H\n0.211054 0.719369 0.937506 H\n0.608494 0.760359 0.964456 H\n0.495693 0.831607 0.770662 H\n0.866518 0.839814 0.818958 H\n0.720862 0.217998 0.688502 H\n0.609144 0.583328 0.626998 H\n0.166225 0.771427 0.333984 H\n0.570148 0.732199 0.370562 H\n0.591848 0.178717 0.435702 H\n0.484078 0.356692 0.027112 C\n0.482052 0.588843 0.947400 C\n0.680177 0.440009 0.866365 C\n0.745989 0.682704 0.792558 C\n0.991556 0.543783 0.715423 C\n0.343349 0.349017 0.420623 C\n0.075397 0.261423 0.575624 C\n0.155660 0.500059 0.502286 C\n0.410964 0.596051 0.348803 C\n0.605106 0.481121 0.264563 C\n0.830630 0.401799 0.652638 C\n0.236181 0.416809 0.088013 O\n0.575002 0.683436 0.196911 O\n0.800367 0.203442 0.264465 O\n0.736866 0.107466 0.030218 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.0429912142632394,
"density_atomic": 0.12805251217473165,
"volume": 265.51607166914414,
"volume_molar": 4.7028681106877475,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.563966580882353,
"spacegroup": 1
}
]
}