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=nelements&page=4640",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nelements&page=4638",
"results": [
{
"id": "jvasp-98445",
"created_at": "2022-09-04T14:35:50.214715Z",
"updated_at": "2022-09-04T14:35:50.214747Z",
"structure_string": "K2 Al4 Ni2 P6 H8 O28\n1.0\n6.207349 5.041633 -2.032304\n-6.207349 5.041633 2.032304\n0.014260 0.000000 8.741808\nK Al Ni P H O\n2 4 2 6 8 28\ndirect\n0.863199 0.863199 0.250000 K\n0.136800 0.136800 0.750000 K\n0.404990 0.747780 0.927710 Al\n0.747780 0.404990 0.572290 Al\n0.595010 0.252220 0.072290 Al\n0.252220 0.595010 0.427710 Al\n0.777658 0.777658 0.750000 Ni\n0.222341 0.222341 0.250000 Ni\n0.498268 0.498268 0.250000 P\n0.501731 0.501731 0.750000 P\n0.916096 0.332964 0.324547 P\n0.667035 0.083903 0.824547 P\n0.083903 0.667035 0.675453 P\n0.332964 0.916096 0.175453 P\n0.024596 0.726794 0.999111 H\n0.975403 0.273205 0.000889 H\n0.273205 0.975403 0.499111 H\n0.726794 0.024596 0.500889 H\n0.131813 0.423362 0.953470 H\n0.423362 0.131813 0.546530 H\n0.868186 0.576637 0.046530 H\n0.576637 0.868186 0.453470 H\n0.961029 0.494333 0.656627 O\n0.494333 0.961029 0.843374 O\n0.181318 0.730773 0.533955 O\n0.730773 0.181318 0.966046 O\n0.818682 0.269227 0.466046 O\n0.269227 0.818682 0.033955 O\n0.380391 0.788740 0.336307 O\n0.788740 0.380391 0.163693 O\n0.619608 0.211260 0.663694 O\n0.211260 0.619608 0.836307 O\n0.651196 0.528909 0.388369 O\n0.528909 0.651196 0.111632 O\n0.348804 0.471090 0.611632 O\n-0.001288 0.189611 0.317789 O\n0.325630 0.473872 0.303112 O\n0.473872 0.325630 0.196888 O\n0.674369 0.526128 0.696888 O\n0.526128 0.674369 0.803113 O\n0.101136 0.303551 0.010877 O\n0.303551 0.101136 0.489123 O\n0.898863 0.696448 0.989123 O\n0.696448 0.898863 0.510877 O\n0.189611 -0.001288 0.182211 O\n0.505667 0.038971 0.156627 O\n0.810388 0.001287 0.817790 O\n0.001287 0.810388 0.682211 O\n0.471090 0.348804 0.888369 O\n0.038971 0.505667 0.343374 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"K",
"Al",
"Ni",
"P",
"H",
"O"
],
"chemical_system": "Al-H-K-Ni-O-P",
"density": 2.8676334049708743,
"density_atomic": 0.09133336731127084,
"volume": 547.44505181328,
"volume_molar": 6.593582320770131,
"formula_full": "K2 Al4 Ni2 P6 H8 O28",
"formula_reduced": "KAl2NiP3(H2O7)2",
"formula_anonymous": "ABC2D3E4F14",
"energy_above_hull": 2.79925846,
"spacegroup": 15
},
{
"id": "jvasp-61703",
"created_at": "2022-09-04T14:35:50.643442Z",
"updated_at": "2022-09-04T14:35:50.643466Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335712 4.335713 4.469798\n4.335712 -4.335713 4.469798\n4.335713 4.335712 -4.469798\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985182 0.028049 0.650940 Na\n0.377108 0.334241 0.349059 Na\n0.971951 0.622892 0.957134 Na\n0.665759 0.014818 0.042866 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749680 0.509571 0.267977 Si\n0.241594 0.481702 0.732022 Si\n0.518297 0.250320 0.759891 Si\n0.490429 0.758406 0.240109 Si\n0.000000 0.000000 0.000000 Cl\n0.410750 0.693817 0.982185 O\n0.571434 0.589250 0.283067 O\n0.690292 0.996926 0.389168 O\n0.698877 0.309709 0.306634 O\n0.003074 0.392242 0.693365 O\n0.990084 0.717176 0.433470 O\n0.283706 0.556613 0.566529 O\n0.282824 0.716294 0.272907 O\n0.443387 0.009916 0.727093 O\n0.306183 0.288367 0.716933 O\n0.711633 0.428566 0.017815 O\n0.607758 0.301123 0.610831 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Na",
"Be",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Be-Cl-Na-O-Si",
"density": 2.3109221885614035,
"density_atomic": 0.06843196247751761,
"volume": 336.10025443236907,
"volume_molar": 8.800187137667567,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
"energy_above_hull": 2.2185215377173915,
"spacegroup": 82
},
{
"id": "jvasp-97715",
"created_at": "2022-09-04T14:36:01.940025Z",
"updated_at": "2022-09-04T14:36:01.940045Z",
"structure_string": "Li4 B4 H60 C20 N4 O12\n1.0\n8.791259 0.000000 -2.777034\n0.000000 9.615205 0.000000\n0.034519 0.000000 9.988483\nLi B H C N O\n4 4 60 20 4 12\ndirect\n0.852451 0.677269 0.815270 Li\n0.647549 0.177269 0.184731 Li\n0.147549 0.322731 0.184730 Li\n0.352451 0.822731 0.815270 Li\n0.408296 0.337422 0.221972 B\n0.091704 0.837422 0.778028 B\n0.908296 0.162578 0.221972 B\n0.591704 0.662578 0.778028 B\n0.839505 0.102067 0.296088 H\n0.340361 0.227960 0.178387 H\n0.476354 0.368101 0.951885 H\n0.034394 0.210501 0.510208 H\n0.023646 0.868101 0.048115 H\n0.199204 0.300739 0.494843 H\n0.147971 0.524518 0.962397 H\n0.837193 0.594102 0.175574 H\n0.337982 0.508800 0.746841 H\n0.965606 0.789499 0.489793 H\n0.259809 0.083576 0.658425 H\n0.486002 0.867728 0.589213 H\n0.159639 0.727960 0.821613 H\n0.385559 0.495363 0.586802 H\n0.699204 0.199261 0.494844 H\n0.840361 0.272040 0.178387 H\n0.594711 0.586468 0.877544 H\n0.852029 0.475482 0.037603 H\n0.939833 0.344616 0.648642 H\n0.780903 0.411585 0.407510 H\n0.523646 0.631898 0.048115 H\n0.013999 0.367729 0.410787 H\n0.162018 0.008801 0.253159 H\n0.565423 0.319249 0.818135 H\n0.300796 0.800738 0.505156 H\n0.647971 0.975481 0.962397 H\n0.434577 0.680751 0.181865 H\n0.614442 0.504637 0.413198 H\n0.534394 0.289499 0.510208 H\n0.280903 0.088415 0.407510 H\n0.060167 0.655384 0.351358 H\n0.662807 0.094102 0.824427 H\n0.240191 0.583575 0.341575 H\n0.740191 0.916424 0.341575 H\n0.759809 0.416424 0.658426 H\n0.339505 0.397933 0.296087 H\n0.465606 0.710500 0.489792 H\n0.986002 0.632271 0.589213 H\n0.094711 0.913531 0.877544 H\n0.885559 0.004637 0.586802 H\n0.560167 0.844615 0.351358 H\n0.065423 0.180751 0.818135 H\n0.352029 0.024518 0.037603 H\n0.976354 0.131898 0.951886 H\n0.513999 0.132271 0.410787 H\n0.934577 0.819248 0.181865 H\n0.837982 0.991199 0.746841 H\n0.405290 0.413531 0.122456 H\n0.219097 0.588414 0.592490 H\n0.114442 -0.004637 0.413198 H\n0.719097 0.911585 0.592491 H\n0.439833 0.155384 0.648642 H\n0.660495 0.602066 0.703913 H\n0.659639 0.772039 0.821614 H\n0.662018 0.491199 0.253160 H\n0.337193 0.905898 0.175573 H\n0.162807 0.405898 0.824427 H\n0.800796 0.699261 0.505157 H\n0.905290 0.086468 0.122457 H\n0.160495 0.897933 0.703913 H\n0.162079 0.065571 0.348232 C\n0.004340 0.785062 0.115318 C\n0.871629 0.377144 0.717330 C\n0.094422 0.440151 0.891840 C\n0.837921 0.934429 0.651769 C\n0.337921 0.565570 0.651768 C\n0.995660 0.214937 0.884683 C\n0.504340 0.714937 0.115318 C\n0.495660 0.285063 0.884682 C\n0.405578 0.940150 0.108160 C\n0.662079 0.434429 0.348232 C\n0.918849 0.728147 0.562128 C\n0.905578 0.559849 0.108161 C\n0.418849 0.771853 0.562128 C\n0.581151 0.228147 0.437872 C\n0.628371 0.877143 0.282670 C\n0.081151 0.271853 0.437872 C\n0.594422 0.059849 0.891840 C\n0.371629 0.122856 0.717330 C\n0.128371 0.622856 0.282670 C\n0.573457 0.306481 0.310269 N\n0.073457 0.193519 0.310269 N\n0.926543 0.806481 0.689731 N\n0.426543 0.693518 0.689731 N\n0.148988 0.737033 0.199988 O\n0.449274 0.011752 0.806059 O\n0.648988 0.762967 0.199988 O\n0.572894 0.174950 0.974836 O\n0.550726 0.988247 0.193941 O\n0.072894 0.325050 0.974836 O\n0.949275 0.488248 0.806059 O\n0.427106 0.825050 0.025164 O\n0.851012 0.262967 0.800012 O\n0.351012 0.237033 0.800012 O\n0.927106 0.674949 0.025164 O\n0.050726 0.511752 0.193941 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Li",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "B-C-H-Li-N-O",
"density": 1.2174754299368726,
"density_atomic": 0.12304113725909664,
"volume": 845.2457634636428,
"volume_molar": 4.8944124657420405,
"formula_full": "Li4 B4 H60 C20 N4 O12",
"formula_reduced": "LiBH15C5NO3",
"formula_anonymous": "ABCD3E5F15",
"energy_above_hull": 4.234093705128205,
"spacegroup": 14
},
{
"id": "jvasp-48326",
"created_at": "2022-09-04T14:36:05.985542Z",
"updated_at": "2022-09-04T14:36:05.985556Z",
"structure_string": "Na2 Li2 Mn2 P2 C2 O14\n1.0\n0.000000 5.233555 -0.113416\n6.281826 0.000000 0.000000\n0.000000 -0.186901 -8.770643\nNa Li Mn P C O\n2 2 2 2 2 14\ndirect\n0.787718 0.529261 0.236142 Na\n0.212283 0.029260 0.763858 Na\n0.768496 0.066821 0.187565 Li\n0.231505 0.566821 0.812435 Li\n0.227160 0.226494 0.353746 Mn\n0.772841 0.726494 0.646254 Mn\n0.304012 0.728472 0.436207 P\n0.695989 0.228471 0.563793 P\n0.289401 0.270700 0.062819 C\n0.710601 0.770700 0.937181 C\n0.500408 0.764574 0.860998 O\n0.775265 0.423795 0.659822 O\n0.782550 0.034132 0.658882 O\n0.184198 0.727275 0.595997 O\n0.396814 0.223696 0.547669 O\n0.603187 0.723697 0.452331 O\n0.080547 0.236981 0.146584 O\n0.217451 0.534132 0.341118 O\n0.224736 0.923795 0.340178 O\n0.499593 0.264574 0.139002 O\n0.919454 0.736982 0.853417 O\n0.730048 0.807791 0.077911 O\n0.815803 0.227275 0.404003 O\n0.269954 0.307791 0.922089 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.761229480638506,
"density_atomic": 0.08319488004732326,
"volume": 288.4792908692004,
"volume_molar": 7.238595399830449,
"formula_full": "Na2 Li2 Mn2 P2 C2 O14",
"formula_reduced": "NaLiMnPCO7",
"formula_anonymous": "ABCDEF7",
"energy_above_hull": 2.892166353448276,
"spacegroup": 4
},
{
"id": "jvasp-62285",
"created_at": "2022-09-04T14:36:06.368742Z",
"updated_at": "2022-09-04T14:36:06.368759Z",
"structure_string": "Na1 H12 Au1 C4 S4 O12\n1.0\n5.363119 -0.071134 0.058998\n1.760948 8.519566 0.002232\n2.515995 2.437089 8.873260\nNa H Au C S O\n1 12 1 4 4 12\ndirect\n0.000001 0.500000 0.500000 Na\n0.698780 0.834876 0.097340 H\n0.301221 0.165125 0.902660 H\n0.781741 0.948381 0.205302 H\n0.218260 0.051620 0.794698 H\n0.480155 0.009412 0.140539 H\n0.519846 0.990589 0.859461 H\n0.335366 0.518567 0.854427 H\n0.664635 0.481434 0.145573 H\n0.349299 0.708922 0.887315 H\n0.650702 0.291079 0.112685 H\n0.444530 0.687470 0.696287 H\n0.555471 0.312531 0.303713 H\n0.000000 0.000000 0.500000 Au\n0.685498 0.349032 0.191964 C\n0.314503 0.650969 0.808036 C\n0.622073 0.907292 0.179450 C\n0.377928 0.092709 0.820550 C\n0.989251 0.711122 0.789986 S\n0.010750 0.288879 0.210014 S\n0.459718 0.777805 0.347781 S\n0.540283 0.222196 0.652219 S\n0.650492 0.652805 0.408102 O\n0.061341 0.360596 0.316244 O\n0.938660 0.639405 0.683756 O\n0.182593 0.315707 0.061366 O\n0.817408 0.684294 0.938634 O\n0.366563 0.885478 0.460977 O\n0.239401 0.726319 0.321112 O\n0.633438 0.114523 0.539023 O\n0.029208 0.099538 0.275828 O\n0.970793 0.900463 0.724172 O\n0.760600 0.273682 0.678888 O\n0.349509 0.347196 0.591898 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Na",
"H",
"Au",
"C",
"S",
"O"
],
"chemical_system": "Au-C-H-Na-O-S",
"density": 2.458430830998227,
"density_atomic": 0.08384657183187229,
"volume": 405.50256566453567,
"volume_molar": 7.18233390874405,
"formula_full": "Na1 H12 Au1 C4 S4 O12",
"formula_reduced": "NaH12AuC4(SO3)4",
"formula_anonymous": "ABC4D4E12F12",
"energy_above_hull": 3.444439957941176,
"spacegroup": 2
},
{
"id": "jvasp-97757",
"created_at": "2022-09-04T14:36:02.669446Z",
"updated_at": "2022-09-04T14:36:02.669470Z",
"structure_string": "K2 Zr1 Cd1 H16 C8 O24\n1.0\n-5.643267 5.643267 4.348085\n5.643267 -5.643267 4.348085\n5.643267 5.643267 -4.348085\nK Zr Cd H C O\n2 1 1 16 8 24\ndirect\n0.499999 0.499999 0.000000 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 Zr\n0.000000 0.000000 0.000000 Cd\n0.995852 0.150197 0.667379 H\n0.482819 0.328473 0.332621 H\n0.849802 0.517181 0.845654 H\n0.671527 0.004148 0.154346 H\n0.139266 0.220657 0.580775 H\n0.639882 0.558491 0.419226 H\n0.779343 0.360118 0.918609 H\n0.441508 0.860734 0.081391 H\n0.811926 0.892918 0.422840 H\n0.470079 0.389087 0.577161 H\n0.107082 0.529922 0.919008 H\n0.610913 0.188073 0.080992 H\n0.583153 0.750919 0.352043 H\n0.398877 0.231111 0.647958 H\n0.249081 0.601124 0.832234 H\n0.768889 0.416846 0.167766 H\n0.229982 0.953889 0.276021 C\n0.677867 0.953961 0.723979 C\n0.046039 0.770018 0.723907 C\n0.046111 0.322132 0.276094 C\n0.558742 0.795921 0.777952 C\n0.219209 0.441258 0.237179 C\n0.204079 0.982031 0.762821 C\n0.017969 0.780790 0.222049 C\n0.851891 0.411851 0.852815 O\n0.559037 -0.000924 0.147186 O\n0.694459 0.754086 0.358935 O\n0.395152 0.335525 0.641066 O\n0.245914 0.604848 0.940373 O\n0.664475 0.305540 0.059627 O\n0.352872 0.969351 0.394249 O\n0.575103 0.958624 0.605752 O\n0.030649 0.424897 0.383522 O\n0.041376 0.647127 0.616479 O\n0.268137 0.064562 0.205111 O\n0.935438 0.140548 0.203575 O\n0.936974 0.731863 0.796426 O\n0.886056 0.748662 0.106375 O\n0.642287 0.779682 0.893625 O\n0.251337 0.357713 0.137395 O\n0.220319 0.113943 0.862606 O\n-0.002783 0.678977 0.306553 O\n0.372424 0.690665 0.693448 O\n0.321023 0.627576 0.318241 O\n0.309336 0.002783 0.681760 O\n0.588148 0.440962 0.440039 O\n0.859452 0.063026 0.794890 O\n0.000924 0.148110 0.559961 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"K",
"Zr",
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-K-O-Zr",
"density": 2.3325240887156258,
"density_atomic": 0.09388238842431879,
"volume": 553.8845024369896,
"volume_molar": 6.414558535496374,
"formula_full": "K2 Zr1 Cd1 H16 C8 O24",
"formula_reduced": "K2ZrCdH16(CO3)8",
"formula_anonymous": "ABC2D8E16F24",
"energy_above_hull": 3.6852079663461534,
"spacegroup": 82
},
{
"id": "jvasp-116651",
"created_at": "2022-09-04T14:38:52.762509Z",
"updated_at": "2022-09-04T14:38:52.762543Z",
"structure_string": "Sr3 Y2 Fe1 Cu3 Bi1 O12\n1.0\n5.197146 0.000000 1.404768\n-0.000000 5.382775 0.000000\n0.004099 -0.000000 10.301022\nSr Y Fe Cu Bi O\n3 2 1 3 1 12\ndirect\n0.178210 0.000000 0.643580 Sr\n0.821520 0.000000 0.356960 Sr\n0.322143 0.500000 0.355716 Sr\n0.503866 0.500000 0.992270 Y\n0.001070 0.000000 0.997861 Y\n0.406013 0.000000 0.187974 Fe\n0.585804 0.000000 0.828393 Cu\n0.085472 0.500000 0.829058 Cu\n0.916372 0.500000 0.167256 Cu\n0.689601 0.500000 0.620801 Bi\n0.699569 0.000000 0.600863 O\n0.199846 0.500000 0.600308 O\n0.181992 0.755647 0.148497 O\n0.669511 0.244353 0.148497 O\n0.669511 0.755647 0.148497 O\n0.318206 0.247912 0.859244 O\n0.318206 0.752088 0.859244 O\n0.822551 0.247912 0.859244 O\n0.822551 0.752088 0.859244 O\n0.308715 0.000000 0.382571 O\n0.181992 0.244353 0.148497 O\n0.797289 0.500000 0.405422 O\n",
"nsites": 22,
"nelements": 6,
"elements": [
"Sr",
"Y",
"Fe",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-Fe-O-Sr-Y",
"density": 6.270819474765805,
"density_atomic": 0.07635156368603953,
"volume": 288.1407915948496,
"volume_molar": 7.887383662190951,
"formula_full": "Sr3 Y2 Fe1 Cu3 Bi1 O12",
"formula_reduced": "Sr3Y2FeCu3BiO12",
"formula_anonymous": "ABC2D3E3F12",
"energy_above_hull": 1.983299226363636,
"spacegroup": 38
},
{
"id": "jvasp-119499",
"created_at": "2022-09-04T14:38:51.669042Z",
"updated_at": "2022-09-04T14:38:51.669052Z",
"structure_string": "K1 Mg3 Al1 Ge3 O10 F2\n1.0\n5.410526 0.001206 0.451747\n-2.646383 4.651022 -0.922651\n0.023852 -0.034715 10.423975\nK Mg Al Ge O F\n1 3 1 3 10 2\ndirect\n0.999638 0.505271 0.017683 K\n0.339655 0.667900 0.491145 Mg\n0.666356 0.325124 0.491612 Mg\n0.996729 0.002881 0.491830 Mg\n0.666558 0.907181 0.223744 Al\n0.333750 0.239142 0.219146 Ge\n0.331346 0.090032 0.774473 Ge\n0.665376 0.756032 0.774619 Ge\n0.998483 0.034328 0.842911 O\n0.998803 0.960720 0.162457 O\n0.667191 0.699726 0.604235 O\n0.331431 0.035988 0.604120 O\n0.335333 0.299117 0.395329 O\n0.408411 0.554379 0.162069 O\n0.586881 0.445741 0.842892 O\n0.409938 0.857069 0.841839 O\n0.592501 0.144423 0.161716 O\n0.666076 0.965318 0.396545 O\n0.000209 0.638576 0.407204 F\n0.005352 0.371068 0.594431 F\n",
"nsites": 20,
"nelements": 6,
"elements": [
"K",
"Mg",
"Al",
"Ge",
"O",
"F"
],
"chemical_system": "Al-F-Ge-K-Mg-O",
"density": 3.5147400386513152,
"density_atomic": 0.07628777773518837,
"volume": 262.1651933475424,
"volume_molar": 7.89397848355758,
"formula_full": "K1 Mg3 Al1 Ge3 O10 F2",
"formula_reduced": "KMg3AlGe3(O5F)2",
"formula_anonymous": "ABC2D3E3F10",
"energy_above_hull": 1.41337806825,
"spacegroup": 1
},
{
"id": "jvasp-33324",
"created_at": "2022-09-04T14:36:50.822596Z",
"updated_at": "2022-09-04T14:36:50.822619Z",
"structure_string": "As2 H6 C2 N2 O2 F18\n1.0\n4.978324 0.080428 -0.499917\n-1.711862 8.052392 -0.023528\n-0.029471 0.112198 8.831820\nAs H C N O F\n2 6 2 2 2 18\ndirect\n0.966113 0.750603 0.660933 As\n0.033887 0.249398 0.339066 As\n0.338142 0.738829 0.364861 H\n0.661858 0.261171 0.635138 H\n0.589968 0.883902 0.298230 H\n0.410032 0.116098 0.701769 H\n0.544675 0.547527 0.302148 H\n0.455325 0.452473 0.697851 H\n0.288424 0.773674 0.126295 C\n0.711576 0.226327 0.873705 C\n0.536561 0.232801 0.724390 N\n0.463439 0.767200 0.275609 N\n0.639218 0.654650 0.263254 O\n0.360782 0.345350 0.736745 O\n0.867942 0.113964 0.857923 F\n0.132058 0.886037 0.142076 F\n0.546638 0.181468 0.982035 F\n0.453362 0.818532 0.017964 F\n0.169423 0.263969 0.163603 F\n0.830577 0.736031 0.836397 F\n0.782096 0.362166 0.271052 F\n0.217904 0.637834 0.728948 F\n0.897467 0.232016 0.519138 F\n0.718314 0.864050 0.583642 F\n0.258833 0.438202 0.403063 F\n0.741167 0.561798 0.596936 F\n0.806071 0.061593 0.277767 F\n0.193929 0.938408 0.722232 F\n0.136720 0.624034 0.097358 F\n0.102533 0.767984 0.480861 F\n0.281686 0.135951 0.416358 F\n0.863280 0.375966 0.902641 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"As",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "As-C-F-H-N-O",
"density": 2.7199344686913665,
"density_atomic": 0.09007705429906306,
"volume": 355.2514039120044,
"volume_molar": 6.685543623580329,
"formula_full": "As2 H6 C2 N2 O2 F18",
"formula_reduced": "AsH3CNOF9",
"formula_anonymous": "ABCDE3F9",
"energy_above_hull": 1.64476694015625,
"spacegroup": 2
},
{
"id": "jvasp-97661",
"created_at": "2022-09-04T14:35:52.578760Z",
"updated_at": "2022-09-04T14:35:52.578779Z",
"structure_string": "Si4 B4 H4 C12 N4 Cl8\n1.0\n8.070152 0.000000 0.487734\n0.000000 10.477005 0.000000\n1.570408 0.000000 6.140222\nSi B H C N Cl\n4 4 4 12 4 8\ndirect\n0.275278 0.838133 0.512039 Si\n0.724722 0.338133 0.987960 Si\n0.724722 0.161867 0.487960 Si\n0.275278 0.661867 0.012039 Si\n0.898857 0.936017 0.598825 B\n0.101144 0.436017 0.901174 B\n0.101143 0.063984 0.401174 B\n0.898857 0.563984 0.098825 B\n0.105691 0.503077 0.225302 H\n0.894309 0.003076 0.274698 H\n0.105691 -0.003076 0.725301 H\n0.894309 0.496924 0.774697 H\n0.440032 0.637147 0.224083 C\n0.313240 0.726150 0.271912 C\n0.686760 0.226149 0.228087 C\n0.686760 0.273851 0.728087 C\n0.313240 -0.226149 0.771912 C\n0.559968 0.137146 0.275917 C\n0.559968 0.362854 0.775916 C\n0.440032 -0.137146 0.724082 C\n0.457909 0.554517 0.037802 C\n0.542091 0.054517 0.462197 C\n0.542091 0.445483 0.962197 C\n0.457910 -0.054517 0.537802 C\n0.902711 0.045345 0.418039 N\n0.097289 0.545345 0.081961 N\n0.097289 -0.045345 0.581960 N\n0.902711 0.454656 0.918038 N\n0.148256 0.219630 0.488932 Cl\n0.756076 0.988058 0.871540 Cl\n0.243924 0.488057 0.628459 Cl\n0.243924 0.011943 0.128459 Cl\n0.756076 0.511943 0.371540 Cl\n-0.148256 0.780370 0.511068 Cl\n0.148256 0.280370 0.988932 Cl\n-0.148256 0.719630 0.011068 Cl\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Si",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
"density": 2.090213003890476,
"density_atomic": 0.07043117666545877,
"volume": 511.13727903477314,
"volume_molar": 8.550390672307781,
"formula_full": "Si4 B4 H4 C12 N4 Cl8",
"formula_reduced": "SiBHC3NCl2",
"formula_anonymous": "ABCDE2F3",
"energy_above_hull": 4.418299174259259,
"spacegroup": 14
},
{
"id": "jvasp-96803",
"created_at": "2022-09-04T14:35:56.817154Z",
"updated_at": "2022-09-04T14:35:56.817186Z",
"structure_string": "K1 Ca12 Si4 S2 O26 F1\n1.0\n6.965786 -0.007571 12.523336\n3.242685 6.165001 12.523336\n-0.012552 -0.007571 14.330247\nK Ca Si S O F\n1 12 4 2 26 1\ndirect\n0.000000 0.000000 0.000000 K\n0.555474 0.083069 0.555473 Ca\n0.688102 0.225025 0.688102 Ca\n0.555473 0.555473 0.083069 Ca\n0.225024 0.688102 0.688103 Ca\n0.774976 0.311898 0.311898 Ca\n0.916931 0.444527 0.444527 Ca\n0.083069 0.555473 0.555474 Ca\n0.444527 0.444527 0.916931 Ca\n0.311898 0.774975 0.311899 Ca\n0.688102 0.688102 0.225025 Ca\n0.311898 0.311898 0.774976 Ca\n0.444527 0.916931 0.444528 Ca\n0.204047 0.204047 0.204047 Si\n0.917615 0.917615 0.917615 Si\n0.795953 0.795953 0.795953 Si\n0.082385 0.082385 0.082385 Si\n0.676432 0.676432 0.676432 S\n0.323568 0.323568 0.323568 S\n0.431747 0.431747 0.431748 O\n0.244805 0.244805 0.244805 O\n0.681849 0.681849 0.060574 O\n0.640016 0.640016 0.640016 O\n0.123098 0.123098 0.123098 O\n0.181770 0.800685 0.800686 O\n0.800685 0.800685 0.181770 O\n0.800639 0.465132 0.800639 O\n0.755195 0.755195 0.755195 O\n0.359984 0.359984 0.359984 O\n0.318150 0.939427 0.318152 O\n0.199315 0.199315 0.818230 O\n0.568253 0.568253 0.568253 O\n0.465132 0.800639 0.800640 O\n0.199315 0.818230 0.199316 O\n0.681850 0.060573 0.681849 O\n0.199361 0.534868 0.199361 O\n0.939427 0.318151 0.318151 O\n0.818230 0.199315 0.199315 O\n0.199361 0.199361 0.534868 O\n0.534868 0.199361 0.199361 O\n0.060573 0.681849 0.681850 O\n0.318151 0.318151 0.939427 O\n0.800639 0.800639 0.465133 O\n0.876902 0.876902 0.876903 O\n0.800685 0.181770 0.800685 O\n0.500000 0.500000 0.500000 F\n",
"nsites": 46,
"nelements": 6,
"elements": [
"K",
"Ca",
"Si",
"S",
"O",
"F"
],
"chemical_system": "Ca-F-K-O-S-Si",
"density": 3.0448225391898527,
"density_atomic": 0.07454531327223954,
"volume": 617.0743401668723,
"volume_molar": 8.07849681710658,
"formula_full": "K1 Ca12 Si4 S2 O26 F1",
"formula_reduced": "KCa12Si4S2O26F",
"formula_anonymous": "ABC2D4E12F26",
"energy_above_hull": 1.9912401896195653,
"spacegroup": 166
},
{
"id": "jvasp-61264",
"created_at": "2022-09-04T14:35:57.621291Z",
"updated_at": "2022-09-04T14:35:57.621324Z",
"structure_string": "Na2 Fe2 B2 P4 H6 O20\n1.0\n4.015786 5.205651 -0.022737\n-4.015786 5.205651 -0.022737\n0.000000 4.089496 8.005314\nNa Fe B P H O\n2 2 2 4 6 20\ndirect\n0.860885 0.139116 0.749999 Na\n0.139116 0.860884 0.249999 Na\n-0.000000 0.500000 -0.000000 Fe\n0.500001 0.000000 0.500000 Fe\n0.535862 0.464139 0.249999 B\n0.464139 0.535862 0.749999 B\n0.713253 0.840974 0.181826 P\n0.159026 0.286748 0.318173 P\n0.840974 0.713253 0.681825 P\n0.286748 0.159027 0.818173 P\n0.000000 0.500001 0.500000 H\n0.304530 0.687107 0.564853 H\n0.687106 0.304530 0.064854 H\n0.695470 0.312894 0.435145 H\n0.312894 0.695471 0.935145 H\n0.500000 -0.000000 -0.000000 H\n0.429400 0.702082 0.595702 O\n0.297918 0.570601 0.904296 O\n0.570600 0.297918 0.404297 O\n0.702082 0.429400 0.095702 O\n0.269772 0.079041 0.682568 O\n0.920960 0.730229 0.817430 O\n0.730229 0.920960 0.317430 O\n0.079040 0.269771 0.182569 O\n0.057423 0.280668 0.886147 O\n0.280668 0.057423 0.386147 O\n0.942577 0.719332 0.113852 O\n0.637390 0.038464 0.044204 O\n0.961536 0.362611 0.455795 O\n0.038464 0.637390 0.544204 O\n0.465005 0.315971 0.744214 O\n0.684030 0.534996 0.755784 O\n0.534996 0.684030 0.255784 O\n0.315971 0.465005 0.244215 O\n0.719333 0.942578 0.613852 O\n0.362611 0.961537 0.955795 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Fe",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Fe-H-Na-O-P",
"density": 3.114807650840284,
"density_atomic": 0.10731997946382703,
"volume": 335.44546113274333,
"volume_molar": 5.611388289568026,
"formula_full": "Na2 Fe2 B2 P4 H6 O20",
"formula_reduced": "NaFeBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy_above_hull": 3.0355923935185185,
"spacegroup": 15
}
]
}