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=49",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=47",
"results": [
{
"id": "jvasp-99319",
"created_at": "2022-09-04T14:36:33.179711Z",
"updated_at": "2022-09-04T14:36:33.179727Z",
"structure_string": "Ba4 Mg4 P8 O28\n1.0\n5.524589 0.000000 -0.134991\n0.000000 8.610378 0.000000\n-0.019593 0.000000 12.631414\nBa Mg P O\n4 4 8 28\ndirect\n0.739785 0.367786 0.793017 Ba\n0.239785 0.132214 0.293017 Ba\n0.760216 0.867786 0.706983 Ba\n0.260216 0.632214 0.206983 Ba\n0.208568 0.660250 0.876430 Mg\n0.791433 0.339750 0.123570 Mg\n0.708568 0.839750 0.376430 Mg\n0.291433 0.160250 0.623570 Mg\n0.714010 0.685384 0.015414 P\n0.265549 0.556962 0.664332 P\n0.285991 0.314616 0.984586 P\n0.765548 0.943039 0.164332 P\n0.734452 0.443039 0.335667 P\n0.234452 0.056961 0.835667 P\n0.214010 0.814616 0.515414 P\n0.785991 0.185384 0.484586 P\n0.556017 0.368375 0.253828 O\n0.705741 0.079965 0.392430 O\n0.794260 0.579965 0.107570 O\n0.294260 0.920035 0.607570 O\n0.205741 0.420035 0.892430 O\n0.943984 0.868376 0.246172 O\n0.509619 0.908969 0.201520 O\n0.800100 0.860184 0.050539 O\n0.990382 0.408969 0.298480 O\n0.490382 0.091031 0.798480 O\n0.009619 0.591031 0.701519 O\n0.061851 0.185256 0.498582 O\n0.438150 0.685256 0.001417 O\n0.938150 0.814744 0.501417 O\n0.561851 0.314744 0.998582 O\n0.828332 0.112413 0.149535 O\n0.443984 0.631625 0.746172 O\n0.671669 0.612413 0.350465 O\n0.328332 0.387587 0.649535 O\n0.654043 0.155730 0.587165 O\n0.845958 0.655731 0.912835 O\n0.345958 0.844270 0.412835 O\n0.154042 0.344270 0.087165 O\n0.300100 0.639817 0.550539 O\n0.199901 0.139817 0.949461 O\n0.699901 0.360184 0.449461 O\n0.171669 0.887587 0.850464 O\n0.056017 0.131625 0.753828 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"P",
"O"
],
"chemical_system": "Ba-Mg-O-P",
"density": 3.7097223457260537,
"density_atomic": 0.07323100184094607,
"volume": 600.8384276315885,
"volume_molar": 8.223485420942044,
"formula_full": "Ba4 Mg4 P8 O28",
"formula_reduced": "BaMgP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.1343318654545453,
"spacegroup": 14
},
{
"id": "jvasp-59828",
"created_at": "2022-09-04T14:38:35.943637Z",
"updated_at": "2022-09-04T14:38:35.943651Z",
"structure_string": "Zn4 Ni4 P8 O28\n1.0\n0.000000 6.996563 0.028727\n8.352937 0.000000 0.000000\n0.000000 -3.608204 -8.270894\nZn Ni P O\n4 4 8 28\ndirect\n0.699789 0.945419 0.822884 Zn\n0.300211 0.445418 0.677115 Zn\n0.699788 0.554582 0.322885 Zn\n0.300211 0.054582 0.177115 Zn\n0.228587 0.074786 0.610022 Ni\n0.771412 0.925214 0.389977 Ni\n0.771413 0.574786 0.889977 Ni\n0.228587 0.425214 0.110022 Ni\n0.942557 0.269070 0.761912 P\n0.472559 0.728401 0.532293 P\n0.942557 0.230930 0.261912 P\n0.472559 0.771599 0.032294 P\n0.057443 0.769070 0.738087 P\n0.527441 0.228401 0.967706 P\n0.057442 0.730930 0.238087 P\n0.527440 0.271599 0.467706 P\n0.898337 0.112877 0.825361 O\n0.118778 0.240132 0.201072 O\n0.521950 0.908930 0.155961 O\n0.369188 0.236084 0.046572 O\n0.630811 0.763916 0.953427 O\n0.478050 0.408930 0.344039 O\n0.521950 0.591071 0.655960 O\n0.898337 0.387123 0.325361 O\n0.881222 0.740132 0.298928 O\n0.553354 0.108988 0.398954 O\n0.019340 0.589989 0.119628 O\n0.446645 0.891012 0.601046 O\n0.744932 0.326132 0.603996 O\n0.980659 0.089989 0.380372 O\n0.881222 0.759868 0.798927 O\n0.980659 0.410011 0.880372 O\n0.019341 0.910011 0.619627 O\n0.369189 0.263916 0.546572 O\n0.478050 0.091071 0.844039 O\n0.446645 0.608988 0.101046 O\n0.630811 0.736084 0.453427 O\n0.255068 0.826132 0.896003 O\n0.553355 0.391012 0.898953 O\n0.101663 0.887124 0.174639 O\n0.101663 0.612877 0.674638 O\n0.744932 0.173869 0.103996 O\n0.118778 0.259868 0.701072 O\n0.255068 0.673869 0.396004 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Zn",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-Zn",
"density": 4.102930687949003,
"density_atomic": 0.09119160774767687,
"volume": 482.5005402004321,
"volume_molar": 6.603832204234184,
"formula_full": "Zn4 Ni4 P8 O28",
"formula_reduced": "ZnNiP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.2780243909090907,
"spacegroup": 14
},
{
"id": "jvasp-89018",
"created_at": "2022-09-04T14:35:50.763016Z",
"updated_at": "2022-09-04T14:35:50.763043Z",
"structure_string": "Lu8 Si8 O28\n1.0\n6.560267 -0.000000 0.000000\n0.000000 6.560267 -0.000000\n0.000000 0.000000 11.971975\nLu Si O\n8 8 28\ndirect\n0.874573 0.353312 0.134555 Lu\n0.646688 0.125427 0.365445 Lu\n0.353312 0.874573 0.865445 Lu\n0.125427 0.646688 0.634555 Lu\n0.146688 0.374573 0.384555 Lu\n0.374573 0.146688 0.615445 Lu\n0.853312 0.625427 0.884556 Lu\n0.625427 0.853312 0.115445 Lu\n0.847656 0.099500 0.878734 Si\n0.099500 0.847656 0.121266 Si\n0.599500 0.652345 0.628734 Si\n0.152344 0.900500 0.378734 Si\n0.652345 0.599500 0.371266 Si\n0.347656 0.400500 0.871267 Si\n0.900500 0.152344 0.621266 Si\n0.400500 0.347656 0.128734 Si\n0.030251 0.930302 0.875178 O\n0.969749 0.069699 0.375177 O\n0.930302 0.030251 0.124823 O\n0.430302 0.469749 0.625178 O\n0.569699 0.530252 0.125177 O\n0.469749 0.430302 0.374823 O\n0.861195 0.308848 0.952720 O\n0.186372 0.813628 0.250000 O\n0.138805 0.691152 0.452720 O\n0.308848 0.861195 0.047280 O\n0.808848 0.638806 0.702720 O\n0.191152 0.361195 0.202720 O\n0.638806 0.808848 0.297280 O\n0.361195 0.191152 0.797281 O\n0.691152 0.138805 0.547280 O\n0.664383 0.944751 0.927038 O\n0.069699 0.969749 0.624823 O\n0.335618 0.055250 0.427038 O\n0.444750 0.835618 0.677038 O\n0.555250 0.164383 0.177038 O\n0.835618 0.444750 0.322963 O\n0.164383 0.555250 0.822963 O\n0.055250 0.335618 0.572963 O\n0.813628 0.186372 0.750000 O\n0.313628 0.313628 0.000000 O\n0.686372 0.686372 0.500000 O\n0.944751 0.664383 0.072962 O\n0.530252 0.569699 0.874823 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Lu",
"Si",
"O"
],
"chemical_system": "Lu-O-Si",
"density": 6.679047310131428,
"density_atomic": 0.08539724193444949,
"volume": 515.239122520774,
"volume_molar": 7.051914820179516,
"formula_full": "Lu8 Si8 O28",
"formula_reduced": "Lu2Si2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.5239002909090904,
"spacegroup": 92
},
{
"id": "jvasp-91251",
"created_at": "2022-09-04T14:36:03.004423Z",
"updated_at": "2022-09-04T14:36:03.004447Z",
"structure_string": "Tm8 Si8 O28\n1.0\n6.575453 -0.019649 -0.152593\n-0.258638 6.569166 -0.507235\n-0.048226 -0.011895 11.962471\nTm Si O\n8 8 28\ndirect\n0.454356 0.172243 0.885817 Tm\n0.820484 0.327173 0.111988 Tm\n0.179515 0.672828 0.888012 Tm\n0.871364 0.709185 0.634926 Tm\n0.545642 0.827758 0.114183 Tm\n0.616555 0.591574 0.356913 Tm\n0.383443 0.408427 0.643086 Tm\n0.128635 0.290816 0.365074 Tm\n0.639662 0.124732 0.377173 Si\n0.121545 0.779938 0.405412 Si\n0.878454 0.220063 0.594588 Si\n0.360336 0.875269 0.622827 Si\n0.988780 0.163540 0.826492 Si\n0.658885 0.647796 0.885784 Si\n0.341113 0.352205 0.114215 Si\n0.011218 0.836461 0.173507 Si\n0.274216 0.599464 0.375803 O\n0.725782 0.400537 0.624196 O\n0.912164 0.673244 0.449204 O\n0.087835 0.326757 0.550796 O\n0.098454 0.942441 0.305675 O\n0.901544 0.057560 0.694324 O\n0.502145 0.483156 0.813749 O\n0.885881 0.636077 0.215319 O\n0.497853 0.516845 0.186251 O\n0.502533 0.835350 0.917688 O\n0.497466 0.164652 0.082311 O\n0.856604 0.708768 0.816209 O\n0.143394 0.291234 0.183790 O\n0.728245 0.582727 0.008804 O\n0.271753 0.417274 0.991196 O\n0.569425 0.911808 0.306752 O\n0.799367 0.205903 0.908463 O\n0.430573 0.088193 0.693248 O\n0.542174 0.725516 0.580247 O\n0.787140 0.284604 0.311078 O\n0.212859 0.715397 0.688922 O\n0.781208 0.069184 0.487477 O\n0.218791 0.930817 0.512523 O\n0.151351 0.011752 0.876786 O\n0.848648 0.988249 0.123214 O\n0.114117 0.363924 0.784681 O\n0.457824 0.274485 0.419753 O\n0.200631 0.794098 0.091537 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Tm",
"Si",
"O"
],
"chemical_system": "O-Si-Tm",
"density": 6.506671912218215,
"density_atomic": 0.08517688465017001,
"volume": 516.572074462601,
"volume_molar": 7.0701585115886,
"formula_full": "Tm8 Si8 O28",
"formula_reduced": "Tm2Si2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.5287391090909086,
"spacegroup": 2
},
{
"id": "jvasp-60022",
"created_at": "2022-09-04T14:37:30.496016Z",
"updated_at": "2022-09-04T14:37:30.496038Z",
"structure_string": "Mg2 Fe6 P8 O28\n1.0\n0.000000 7.233300 -0.000790\n7.264373 0.000000 0.000000\n0.000000 -3.522980 -9.084469\nMg Fe P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.827505 0.148687 0.483545 Fe\n0.172495 0.648687 0.016455 Fe\n0.172495 0.851312 0.516455 Fe\n0.827505 0.351312 0.983545 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.142280 0.295850 0.814792 P\n0.857720 0.704149 0.185208 P\n0.142280 0.204150 0.314792 P\n0.857720 0.795850 0.685208 P\n0.567102 0.088515 0.695398 P\n0.567102 0.411485 0.195398 P\n0.432898 0.911485 0.304602 P\n0.432898 0.588514 0.804602 P\n0.346956 0.397223 0.841130 O\n0.650404 0.545631 0.849560 O\n0.349597 0.045631 0.650440 O\n0.349597 0.454369 0.150440 O\n0.650404 0.954369 0.349560 O\n0.038401 0.289925 0.646098 O\n0.038401 0.210075 0.146098 O\n0.961599 0.710074 0.353902 O\n0.025831 0.417019 0.883207 O\n0.974169 0.917018 0.616793 O\n0.653045 0.897223 0.658870 O\n0.961599 0.789925 0.853902 O\n0.653044 0.602776 0.158870 O\n0.334144 0.888648 0.134260 O\n0.375823 0.740790 0.890005 O\n0.624177 0.240791 0.609995 O\n0.624177 0.259209 0.109995 O\n0.375823 0.759209 0.390005 O\n0.665856 0.111352 0.865740 O\n0.334144 0.611351 0.634260 O\n0.974169 0.582981 0.116793 O\n0.665856 0.388648 0.365740 O\n0.201488 0.113245 0.896541 O\n0.798512 0.613245 0.603459 O\n0.798512 0.886754 0.103459 O\n0.201488 0.386754 0.396541 O\n0.346956 0.102777 0.341130 O\n0.025831 0.082981 0.383207 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mg-O-P",
"density": 3.7549175009572644,
"density_atomic": 0.09217223573086639,
"volume": 477.36717734042554,
"volume_molar": 6.533573491245284,
"formula_full": "Mg2 Fe6 P8 O28",
"formula_reduced": "MgFe3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy_above_hull": 3.089159388636364,
"spacegroup": 14
},
{
"id": "jvasp-98623",
"created_at": "2022-09-04T14:36:01.776330Z",
"updated_at": "2022-09-04T14:36:01.776357Z",
"structure_string": "K4 H12 S4 O24\n1.0\n9.060110 3.820911 -0.152429\n-9.060110 3.820911 0.152429\n-0.017078 -0.000000 7.399165\nK H S O\n4 12 4 24\ndirect\n0.201139 0.558772 0.120920 K\n0.558772 0.201139 0.379081 K\n0.798860 0.441228 0.879081 K\n0.441227 0.798861 0.620920 K\n0.136302 0.235083 0.922385 H\n0.764917 0.863697 0.422384 H\n0.863697 0.764917 0.077616 H\n0.166372 0.072602 0.378690 H\n0.072602 0.166372 0.121311 H\n0.235083 0.136302 0.577616 H\n0.927398 0.833627 0.878690 H\n0.282799 0.356745 0.448874 H\n0.356744 0.282799 0.051127 H\n0.717200 0.643255 0.551127 H\n0.643255 0.717201 0.948874 H\n0.833627 0.927398 0.621311 H\n0.707479 0.012404 0.142765 S\n0.012404 0.707479 0.357236 S\n0.292520 0.987596 0.857236 S\n0.987596 0.292520 0.642765 S\n0.910455 0.537299 0.249195 O\n0.462701 0.089545 0.749195 O\n0.089544 0.462701 0.750806 O\n0.801752 0.203320 0.086730 O\n0.732610 0.814124 0.548089 O\n0.198248 0.796679 0.913271 O\n0.796679 0.198248 0.586730 O\n0.814124 0.732610 0.951912 O\n0.537299 0.910455 0.250806 O\n0.203320 0.801752 0.413271 O\n0.006755 0.166129 0.713788 O\n0.707813 0.532567 0.542449 O\n0.993245 0.833870 0.286213 O\n0.833870 0.993245 0.213787 O\n0.088657 0.363091 0.439779 O\n0.363091 0.088657 0.060221 O\n0.911342 0.636909 0.560221 O\n0.636908 0.911343 0.939780 O\n0.292186 0.467433 0.457552 O\n0.467433 0.292186 0.042449 O\n0.185876 0.267390 0.048089 O\n0.532567 0.707813 0.957552 O\n0.166129 0.006755 0.786213 O\n0.267389 0.185876 0.451911 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S",
"density": 2.20663425437458,
"density_atomic": 0.08589273684843872,
"volume": 512.2668297045863,
"volume_molar": 7.011233988999926,
"formula_full": "K4 H12 S4 O24",
"formula_reduced": "KH3SO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 2.4351462727272724,
"spacegroup": 15
},
{
"id": "jvasp-97930",
"created_at": "2022-09-04T14:35:57.310612Z",
"updated_at": "2022-09-04T14:35:57.310624Z",
"structure_string": "Ca4 Al2 H20 Cl2 O16\n1.0\n10.461348 -0.000000 -2.041681\n0.470472 3.101670 7.913087\n0.470472 -3.101670 7.913087\nCa Al H Cl O\n4 2 20 2 16\ndirect\n0.823797 0.501259 0.578177 Ca\n0.676203 0.921824 -0.001259 Ca\n0.176203 0.498741 0.421824 Ca\n0.323797 0.078177 0.001259 Ca\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.442553 0.398344 0.241310 H\n0.057447 0.258690 0.101656 H\n0.557447 0.601656 0.758691 H\n0.942553 0.741310 0.898345 H\n0.115055 0.196634 0.353064 H\n0.615055 0.853064 0.696634 H\n0.884945 0.803366 0.646937 H\n0.882931 0.432801 0.292789 H\n0.617069 0.207211 0.067200 H\n0.384945 0.146936 0.303366 H\n0.382930 0.792789 -0.067199 H\n0.117069 0.567200 0.707211 H\n0.992458 0.238597 0.141203 H\n0.492458 0.641203 0.738597 H\n0.007541 0.761404 0.858798 H\n0.507542 0.358798 0.261403 H\n0.817183 0.979442 0.399691 H\n0.682817 0.100309 0.520558 H\n0.182816 0.020558 0.600309 H\n0.317183 -0.100309 0.479442 H\n0.750000 0.321716 0.178284 Cl\n0.250000 0.678284 0.821717 Cl\n0.389886 0.688768 0.230543 O\n0.850022 0.821582 0.522985 O\n0.889886 0.730543 0.188768 O\n0.610113 0.311232 0.769458 O\n0.110113 0.269458 0.811232 O\n0.649977 0.977015 0.678419 O\n0.937991 0.486877 0.350817 O\n0.858523 0.133281 0.895291 O\n0.062008 0.513123 0.649184 O\n0.437991 0.850816 -0.013123 O\n0.141477 0.866719 0.104709 O\n0.358523 0.395291 0.633281 O\n0.641477 0.604709 0.366719 O\n0.149977 0.178419 0.477015 O\n0.562009 0.149184 0.013123 O\n0.350023 0.022985 0.321581 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Ca",
"Al",
"H",
"Cl",
"O"
],
"chemical_system": "Al-Ca-Cl-H-O",
"density": 1.7943124799795822,
"density_atomic": 0.08469995680578979,
"volume": 519.4807843986092,
"volume_molar": 7.109969104008265,
"formula_full": "Ca4 Al2 H20 Cl2 O16",
"formula_reduced": "Ca2AlH10ClO8",
"formula_anonymous": "ABC2D8E10",
"energy_above_hull": 2.5940307139772734,
"spacegroup": 15
},
{
"id": "jvasp-97755",
"created_at": "2022-09-04T14:35:57.356603Z",
"updated_at": "2022-09-04T14:35:57.356627Z",
"structure_string": "Ce8 Si8 O28\n1.0\n5.444812 0.000000 -0.016665\n0.000000 8.726731 0.000000\n0.005943 0.000000 13.065014\nCe Si O\n8 8 28\ndirect\n0.740107 0.897134 0.090150 Ce\n0.248442 0.694742 0.269904 Ce\n0.240107 0.602866 0.590150 Ce\n0.751557 0.305257 0.730095 Ce\n0.259892 0.102866 0.909849 Ce\n0.759892 0.397134 0.409849 Ce\n0.251558 0.194743 0.230096 Ce\n0.748442 0.805257 0.769904 Ce\n0.729428 0.249572 0.024130 Si\n0.228831 0.500492 0.822433 Si\n0.728831 0.999508 0.322433 Si\n0.770572 0.749572 0.475869 Si\n0.271168 0.000492 0.677566 Si\n0.229427 0.250428 0.524130 Si\n0.771168 0.499508 0.177566 Si\n0.270572 0.750428 0.975869 Si\n0.477442 0.523609 0.752423 O\n0.983368 0.157385 0.053950 O\n0.483368 0.342615 0.553950 O\n0.767246 0.927644 0.437213 O\n0.839304 0.739525 0.596545 O\n0.645761 0.178052 0.328028 O\n0.732754 0.427644 0.062787 O\n0.160696 0.260475 0.403454 O\n0.354238 0.821948 0.671971 O\n0.502818 0.917775 0.260047 O\n0.522557 0.476391 0.247576 O\n0.145761 0.321948 0.828028 O\n0.493068 0.852302 0.920848 O\n0.497181 0.082225 0.739953 O\n0.854239 0.678052 0.171971 O\n0.660695 0.239525 0.903454 O\n0.997182 0.417775 0.239953 O\n0.267246 0.572356 0.937213 O\n0.977442 0.976391 0.252423 O\n0.506931 0.147698 0.079152 O\n0.016631 0.842615 0.946050 O\n0.339304 0.760475 0.096546 O\n0.993068 0.647698 0.420848 O\n0.006931 0.352302 0.579152 O\n0.002818 0.582225 0.760047 O\n0.232753 0.072356 0.562787 O\n0.516631 0.657385 0.446050 O\n0.022557 0.023609 0.747576 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ce",
"Si",
"O"
],
"chemical_system": "Ce-O-Si",
"density": 4.79765007047309,
"density_atomic": 0.07087738962895775,
"volume": 620.7903568449608,
"volume_molar": 8.496561162206781,
"formula_full": "Ce8 Si8 O28",
"formula_reduced": "Ce2Si2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.7242738818181813,
"spacegroup": 14
},
{
"id": "jvasp-29225",
"created_at": "2022-09-04T14:38:06.785664Z",
"updated_at": "2022-09-04T14:38:06.785693Z",
"structure_string": "Cu4 P8 H16 O16\n1.0\n5.373505 0.000000 0.000000\n-0.000000 6.261680 0.000000\n0.000000 0.000000 13.950952\nCu P H O\n4 8 16 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.453506 0.104279 0.132159 P\n0.953505 0.395721 0.867840 P\n0.546493 0.604279 0.367841 P\n0.046494 0.895721 0.632159 P\n0.546493 0.895721 0.867840 P\n0.046494 0.604279 0.132159 P\n0.453506 0.395721 0.632159 P\n0.953505 0.104279 0.367841 P\n0.018621 0.781926 0.719158 H\n0.518621 0.718074 0.280842 H\n0.420197 0.409282 0.352895 H\n0.481378 0.218074 0.219158 H\n0.079803 0.909282 0.352895 H\n0.579802 0.590718 0.647105 H\n0.920196 0.409282 0.147105 H\n0.420197 0.090718 0.852895 H\n0.920196 0.090718 0.647105 H\n0.518621 0.781926 0.780842 H\n0.079803 0.590718 0.852895 H\n0.579802 0.909282 0.147105 H\n0.981378 0.218074 0.280842 H\n0.481378 0.281926 0.719158 H\n0.018621 0.718074 0.219158 H\n0.981378 0.281926 0.780842 H\n0.326257 0.935964 0.620726 O\n0.826256 0.564036 0.379274 O\n0.673742 0.435964 0.879274 O\n0.595001 0.284277 0.550564 O\n0.904997 0.715723 0.050564 O\n0.404998 0.784277 0.949436 O\n0.904997 0.784277 0.550564 O\n0.404998 0.715723 0.449436 O\n0.095002 0.215723 0.449436 O\n0.595001 0.215723 0.050564 O\n0.673742 0.064036 0.379274 O\n0.173743 0.435964 0.620726 O\n0.326257 0.564036 0.120726 O\n0.826256 0.935964 0.879274 O\n0.173743 0.064036 0.120726 O\n0.095002 0.284277 0.949436 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-O-P",
"density": 2.738350559525969,
"density_atomic": 0.09373468089659044,
"volume": 469.41003670286653,
"volume_molar": 6.424666625412337,
"formula_full": "Cu4 P8 H16 O16",
"formula_reduced": "CuP2(HO)4",
"formula_anonymous": "AB2C4D4",
"energy_above_hull": 2.7136523136363637,
"spacegroup": 61
},
{
"id": "jvasp-87198",
"created_at": "2022-09-04T14:36:03.794445Z",
"updated_at": "2022-09-04T14:36:03.794463Z",
"structure_string": "Ba4 V8 Cd4 O28\n1.0\n5.755142 -0.000000 0.000000\n0.000000 7.458863 0.000000\n0.000000 0.000000 15.515453\nBa V Cd O\n4 8 4 28\ndirect\n0.250000 0.142707 0.287874 Ba\n0.250000 0.357292 0.787874 Ba\n0.750000 0.857292 0.712126 Ba\n0.750000 0.642707 0.212126 Ba\n0.750000 0.304478 0.440222 V\n0.250000 0.804477 0.059778 V\n0.750000 0.195522 0.940222 V\n0.250000 0.695522 0.559778 V\n0.750000 0.164465 0.141744 V\n0.250000 0.835534 0.858256 V\n0.250000 0.664465 0.358256 V\n0.750000 0.335534 0.641744 V\n0.250000 0.119586 0.551129 Cd\n0.750000 0.880414 0.448871 Cd\n0.750000 0.619586 0.948871 Cd\n0.250000 0.380414 0.051129 Cd\n0.488998 0.698350 0.848666 O\n0.250000 0.979489 0.775015 O\n0.750000 0.020511 0.224984 O\n0.750000 0.479489 0.724984 O\n0.250000 0.520511 0.275015 O\n0.988998 0.301649 0.151334 O\n0.250000 0.920964 0.151439 O\n0.011002 0.698350 0.848666 O\n0.750000 0.079036 0.848560 O\n0.750000 0.420964 0.348561 O\n0.250000 0.579035 0.651439 O\n0.990424 0.337087 0.942200 O\n0.490425 0.662913 0.057800 O\n0.009575 0.837087 0.557800 O\n0.509575 0.162913 0.442200 O\n0.009575 0.662913 0.057800 O\n0.511002 0.198351 0.651334 O\n0.509575 0.337087 0.942200 O\n0.490425 0.837087 0.557800 O\n0.250000 0.942837 0.964044 O\n0.750000 0.057162 0.035956 O\n0.750000 0.442838 0.535956 O\n0.250000 0.557162 0.464044 O\n0.488998 0.801649 0.348666 O\n0.988998 0.198351 0.651334 O\n0.511002 0.301649 0.151334 O\n0.990424 0.162913 0.442200 O\n0.011002 0.801649 0.348666 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ba",
"V",
"Cd",
"O"
],
"chemical_system": "Ba-Cd-O-V",
"density": 4.623545327979813,
"density_atomic": 0.06606319025422,
"volume": 666.028991798339,
"volume_molar": 9.115728042842006,
"formula_full": "Ba4 V8 Cd4 O28",
"formula_reduced": "BaV2CdO7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.348647147272727,
"spacegroup": 62
},
{
"id": "jvasp-91480",
"created_at": "2022-09-04T14:35:47.334203Z",
"updated_at": "2022-09-04T14:35:47.334229Z",
"structure_string": "K6 Sb14 S6 O18\n1.0\n14.473619 0.000001 -0.000000\n-7.236811 12.534522 0.000000\n-0.000000 -0.000000 5.672816\nK Sb S O\n6 14 6 18\ndirect\n0.708001 0.897580 0.640142 K\n0.189580 0.291999 0.640142 K\n0.291999 0.102420 0.140141 K\n0.897580 0.189579 0.140141 K\n0.810420 0.708000 0.140141 K\n0.102420 0.810420 0.640142 K\n0.333333 0.666667 0.751911 Sb\n0.666667 0.333333 0.251911 Sb\n0.719021 0.167187 0.645996 Sb\n0.167187 0.448166 0.145994 Sb\n0.448166 0.280979 0.645996 Sb\n0.612938 0.596971 0.633828 Sb\n0.984033 0.387062 0.633828 Sb\n0.387062 0.403029 0.133828 Sb\n0.403029 0.015966 0.633828 Sb\n0.015967 0.612938 0.133828 Sb\n0.596971 0.984033 0.133828 Sb\n0.832813 0.551834 0.645996 Sb\n0.551834 0.719021 0.145994 Sb\n0.280979 0.832813 0.145994 Sb\n0.164243 0.630106 0.571756 S\n0.835757 0.369894 0.071755 S\n0.534137 0.164243 0.071755 S\n0.465863 0.835757 0.571756 S\n0.630106 0.465863 0.071755 S\n0.369894 0.534136 0.571756 S\n0.935239 0.647432 0.890304 O\n0.936953 0.640734 0.388892 O\n0.712195 0.064761 0.890304 O\n0.226893 0.349900 0.126149 O\n0.703781 0.063047 0.388892 O\n0.123006 0.773107 0.126149 O\n0.773107 0.650100 0.626149 O\n0.064761 0.352568 0.390303 O\n0.352568 0.287805 0.890304 O\n0.359266 0.296219 0.388892 O\n0.640734 0.703781 0.888893 O\n0.647432 0.712194 0.390303 O\n0.650100 0.876994 0.126149 O\n0.349900 0.123006 0.626149 O\n0.063047 0.359266 0.888893 O\n0.876994 0.226893 0.626149 O\n0.287805 0.935239 0.390303 O\n0.296219 0.936952 0.888893 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Sb",
"S",
"O"
],
"chemical_system": "K-O-S-Sb",
"density": 3.9040076588907437,
"density_atomic": 0.04275324157562835,
"volume": 1029.161728524519,
"volume_molar": 14.085810895408095,
"formula_full": "K6 Sb14 S6 O18",
"formula_reduced": "K3Sb7(SO3)3",
"formula_anonymous": "A3B3C7D9",
"energy_above_hull": 2.0104376454545454,
"spacegroup": 173
},
{
"id": "jvasp-96166",
"created_at": "2022-09-04T14:36:03.642533Z",
"updated_at": "2022-09-04T14:36:03.642548Z",
"structure_string": "Rb4 P4 H16 O20\n1.0\n6.910096 0.000000 -1.793895\n0.000000 7.735656 0.000000\n0.089517 0.000000 9.440104\nRb P H O\n4 4 16 20\ndirect\n0.823325 0.221289 0.459504 Rb\n0.176676 0.721289 0.040496 Rb\n0.176676 0.778712 0.540496 Rb\n0.823325 0.278712 0.959504 Rb\n0.367445 0.209977 0.151148 P\n0.632555 0.709978 0.348852 P\n0.632556 0.790023 0.848852 P\n0.367446 0.290023 0.651148 P\n0.362395 0.175733 0.441294 H\n0.637606 0.675734 0.058706 H\n0.362395 0.324267 0.941294 H\n0.120745 0.409738 0.277110 H\n0.879256 0.909738 0.222890 H\n0.879256 0.590262 0.722890 H\n0.120745 0.090262 0.777110 H\n0.637606 0.824267 0.558706 H\n0.066813 0.016463 0.211559 H\n0.066813 0.483537 0.711559 H\n0.933188 0.983537 0.788441 H\n0.577715 0.509115 0.668353 H\n0.422287 0.009114 0.831647 H\n0.422286 0.490886 0.331647 H\n0.577714 0.990886 0.168353 H\n0.933188 0.516463 0.288442 H\n0.569834 0.378352 0.653319 O\n0.202242 0.086360 0.098049 O\n0.797759 0.586360 0.401951 O\n0.003350 0.034802 0.719006 O\n0.202242 0.413641 0.598049 O\n0.430168 0.878352 0.846681 O\n0.996651 0.534803 0.780994 O\n0.797759 0.913641 0.901951 O\n0.430167 0.621648 0.346681 O\n0.639464 0.868390 0.457410 O\n0.360537 0.131611 0.542590 O\n0.639464 0.631611 0.957410 O\n0.360537 0.368389 0.042590 O\n0.377391 0.208480 0.801299 O\n0.622610 0.708481 0.698701 O\n0.622610 0.791520 0.198702 O\n0.377391 0.291520 0.301299 O\n0.996651 0.965198 0.280994 O\n0.569833 0.121648 0.153320 O\n0.003350 0.465198 0.219007 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb",
"density": 2.632287752960086,
"density_atomic": 0.08698149400932596,
"volume": 505.8547280790833,
"volume_molar": 6.923473583190374,
"formula_full": "Rb4 P4 H16 O20",
"formula_reduced": "RbPH4O5",
"formula_anonymous": "ABC4D5",
"energy_above_hull": 2.532437545454545,
"spacegroup": 14
}
]
}