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=4630",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4628",
"results": [
{
"id": "jvasp-23623",
"created_at": "2022-09-04T14:37:41.526646Z",
"updated_at": "2022-09-04T14:37:41.526655Z",
"structure_string": "Nd4 Al12 Pb8 O32\n1.0\n9.611412 -0.000000 0.000000\n-0.000000 9.611412 -0.000000\n0.000000 -0.000000 9.611412\nNd Al Pb O\n4 12 8 32\ndirect\n0.750000 0.250000 0.750000 Nd\n0.250000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.250000 Nd\n0.500000 0.000000 0.250000 Al\n0.000000 0.250000 0.500000 Al\n0.000000 0.750000 0.500000 Al\n0.750000 0.500000 0.000000 Al\n0.250000 0.500000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.500000 0.250000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.750000 0.000000 0.500000 Al\n0.250000 0.000000 0.500000 Al\n0.000000 0.500000 0.750000 Al\n0.633316 0.633316 0.633316 Pb\n0.133316 0.866684 0.133316 Pb\n0.133316 0.133316 0.866684 Pb\n0.866684 0.133316 0.133316 Pb\n0.366684 0.366684 0.633316 Pb\n0.633316 0.366684 0.366684 Pb\n0.366684 0.633316 0.366684 Pb\n0.866684 0.866684 0.866684 Pb\n0.343133 0.013274 0.343133 O\n0.656867 0.986725 0.343133 O\n0.656867 0.343133 0.986725 O\n0.343133 0.343133 0.013274 O\n0.986725 0.343133 0.656867 O\n0.986725 0.656867 0.343133 O\n0.109010 0.109010 0.109010 O\n0.843132 0.486725 0.843132 O\n0.609010 0.390990 0.609010 O\n0.609010 0.609010 0.390990 O\n0.390990 0.609010 0.609010 O\n0.890990 0.890990 0.109010 O\n0.109010 0.890990 0.890990 O\n0.486725 0.843132 0.843132 O\n0.843132 0.843132 0.486725 O\n0.343133 0.656867 0.986725 O\n0.843132 0.513274 0.156867 O\n0.156867 0.843132 0.513274 O\n0.156867 0.513274 0.843132 O\n0.156867 0.486725 0.156867 O\n0.843132 0.156867 0.513274 O\n0.486725 0.156867 0.156867 O\n0.513274 0.843132 0.156867 O\n0.513274 0.156867 0.843132 O\n0.343133 0.986725 0.656867 O\n0.656867 0.013274 0.656867 O\n0.890990 0.109010 0.890990 O\n0.656867 0.656867 0.013274 O\n0.013274 0.343133 0.343133 O\n0.013274 0.656867 0.656867 O\n0.156867 0.156867 0.486725 O\n0.390990 0.390990 0.390990 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Nd",
"Al",
"Pb",
"O"
],
"chemical_system": "Al-Nd-O-Pb",
"density": 5.74211894532526,
"density_atomic": 0.06307052484750399,
"volume": 887.8949419780546,
"volume_molar": 9.548264858364066,
"formula_full": "Nd4 Al12 Pb8 O32",
"formula_reduced": "NdAl3(PbO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.1384028242857145,
"spacegroup": 224
},
{
"id": "jvasp-98483",
"created_at": "2022-09-04T14:35:57.965711Z",
"updated_at": "2022-09-04T14:35:57.965723Z",
"structure_string": "Sm12 Si8 Cl4 O32\n1.0\n6.295936 0.000000 0.000000\n-0.000000 7.045851 0.000000\n0.000000 0.000000 18.065009\nSm Si Cl O\n12 8 4 32\ndirect\n0.116324 0.200479 0.250000 Sm\n0.873525 0.481560 0.408401 Sm\n0.373524 0.018439 0.591599 Sm\n0.626476 0.981560 0.091599 Sm\n0.126476 0.518439 0.908401 Sm\n0.126476 0.518439 0.591599 Sm\n0.616324 0.299521 0.750000 Sm\n0.373524 0.018439 0.908401 Sm\n0.873525 0.481560 0.091599 Sm\n0.883677 0.799521 0.750000 Sm\n0.383676 0.700479 0.250000 Sm\n0.626476 0.981560 0.408401 Sm\n0.377963 0.472461 0.099584 Si\n0.877963 0.027539 0.900416 Si\n0.122037 0.972461 0.400416 Si\n0.622038 0.527539 0.599584 Si\n0.377963 0.472461 0.400416 Si\n0.877963 0.027539 0.599584 Si\n0.622038 0.527539 0.900416 Si\n0.122037 0.972461 0.099584 Si\n0.756339 0.446542 0.250000 Cl\n0.743662 0.946542 0.250000 Cl\n0.243662 0.553458 0.750000 Cl\n0.256338 0.053458 0.750000 Cl\n0.029415 0.840305 0.881500 O\n0.970585 0.159694 0.381500 O\n0.470585 0.340306 0.618500 O\n0.529416 0.659694 0.118500 O\n0.213714 0.485679 0.469660 O\n0.470585 0.340306 0.881500 O\n0.713714 0.014321 0.530340 O\n0.286287 0.985679 0.030340 O\n0.786287 0.514321 0.969660 O\n0.786287 0.514321 0.530340 O\n0.286287 0.985679 0.469660 O\n0.713714 0.014321 0.969660 O\n0.213714 0.485679 0.030340 O\n0.221711 0.462084 0.325374 O\n0.721711 0.037916 0.674626 O\n0.278289 0.962084 0.174626 O\n0.778290 0.537916 0.825374 O\n0.529416 0.659694 0.381500 O\n0.778290 0.537916 0.674626 O\n0.721711 0.037916 0.825374 O\n0.221711 0.462084 0.174626 O\n0.549386 0.300368 0.404501 O\n0.049386 0.199632 0.595500 O\n0.950615 0.800367 0.095499 O\n0.450615 0.699632 0.904501 O\n0.450615 0.699632 0.595500 O\n0.950615 0.800367 0.404501 O\n0.049386 0.199632 0.904501 O\n0.549386 0.300368 0.095499 O\n0.970585 0.159694 0.118500 O\n0.278289 0.962084 0.325374 O\n0.029415 0.840305 0.618500 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Sm",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-O-Si-Sm",
"density": 5.559105746597366,
"density_atomic": 0.06988051311858547,
"volume": 801.3678993021905,
"volume_molar": 8.617768375255887,
"formula_full": "Sm12 Si8 Cl4 O32",
"formula_reduced": "Sm3Si2ClO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.4270811351785717,
"spacegroup": 62
},
{
"id": "jvasp-98074",
"created_at": "2022-09-04T14:36:02.376400Z",
"updated_at": "2022-09-04T14:36:02.376422Z",
"structure_string": "Ca8 Bi16 O32\n1.0\n9.398200 -0.065118 -3.872556\n-4.633707 8.860136 -1.833728\n0.049152 0.081279 11.786541\nCa Bi O\n8 16 32\ndirect\n0.341471 0.921425 0.339462 Ca\n0.473273 0.647354 0.418001 Ca\n0.658529 0.078575 0.660537 Ca\n0.418035 0.497987 0.839466 Ca\n0.229366 0.555273 0.081999 Ca\n0.526726 0.352647 0.581999 Ca\n0.770633 0.444727 0.918000 Ca\n0.581965 0.502013 0.160534 Ca\n0.063975 0.157460 0.781745 Bi\n0.862663 0.673988 0.504619 Bi\n0.727860 0.748452 0.765954 Bi\n0.936024 0.842540 0.218254 Bi\n0.375734 0.782239 0.718264 Bi\n0.137336 0.326013 0.495381 Bi\n0.540756 0.852795 0.066615 Bi\n0.272139 0.251549 0.234046 Bi\n0.459244 0.147205 0.933384 Bi\n0.169367 0.858030 0.995369 Bi\n0.830632 0.141970 0.004631 Bi\n0.624265 0.217761 0.281736 Bi\n0.017493 0.538094 0.265929 Bi\n0.982506 0.461906 0.734070 Bi\n0.213818 0.025882 0.566595 Bi\n0.786182 0.974119 0.433404 Bi\n0.120574 0.919647 0.165393 O\n0.857513 0.598847 0.133323 O\n0.311418 0.398636 0.428330 O\n0.419894 0.082436 0.547140 O\n0.329785 0.826243 0.900112 O\n0.919797 0.199575 0.616158 O\n0.583468 0.803689 0.883855 O\n0.580106 0.917565 0.452860 O\n0.535274 0.372735 0.952856 O\n0.080202 0.800425 0.383842 O\n0.688582 0.601365 0.571669 O\n0.630317 0.138072 0.852005 O\n0.073863 0.070341 0.400087 O\n0.379835 0.460102 0.215959 O\n0.464726 0.627265 0.047144 O\n0.244146 0.663880 0.284029 O\n0.534486 0.775796 0.633325 O\n0.465513 0.224205 0.366675 O\n0.754223 0.455162 0.334573 O\n0.142487 0.401153 0.866676 O\n0.286096 0.278337 0.647983 O\n0.755854 0.336120 0.715971 O\n0.620165 0.539898 0.784041 O\n0.029715 0.616895 0.928352 O\n0.369682 0.861928 0.147994 O\n0.970285 0.383106 0.071648 O\n0.713903 0.721664 0.352016 O\n0.416531 0.196311 0.116144 O\n0.670214 0.173758 0.099887 O\n0.245777 0.544838 0.665427 O\n0.879425 0.080353 0.834606 O\n0.926137 0.929659 0.599913 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 7.0587582024719735,
"density_atomic": 0.05700021081010186,
"volume": 982.4525068260871,
"volume_molar": 10.565120153788497,
"formula_full": "Ca8 Bi16 O32",
"formula_reduced": "Ca(BiO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.5209304314285714,
"spacegroup": 15
},
{
"id": "jvasp-97503",
"created_at": "2022-09-04T14:35:55.964619Z",
"updated_at": "2022-09-04T14:35:55.964645Z",
"structure_string": "H36 Br4 O16\n1.0\n5.981810 -0.000524 -2.779653\n0.000136 12.139243 0.000093\n-0.202031 -0.000215 7.699591\nH Br O\n36 4 16\ndirect\n0.416403 0.341622 -0.003036 H\n0.557429 0.449383 0.549966 H\n0.301486 0.328990 0.565681 H\n0.442602 0.949235 0.450067 H\n0.698488 0.829114 0.434254 H\n0.454239 0.570467 0.893875 H\n0.402900 0.534797 0.665966 H\n0.341599 0.666285 0.710730 H\n0.658248 0.166310 0.289632 H\n0.596774 0.034743 0.333881 H\n0.036454 0.458446 0.046138 H\n0.290477 0.455232 0.385005 H\n0.912170 0.459499 0.180399 H\n0.087595 -0.040633 0.819587 H\n-0.036802 -0.041652 0.953816 H\n0.709563 0.955229 0.615041 H\n-0.061385 0.764438 0.478001 H\n0.710971 0.762222 0.244262 H\n0.545762 0.070571 0.106252 H\n0.289105 0.262141 0.755747 H\n0.253021 0.243391 -0.008890 H\n0.583415 0.841701 0.002960 H\n0.747079 0.743453 0.008896 H\n0.039412 0.289817 0.121461 H\n0.067740 0.156253 0.144411 H\n-0.039563 0.789800 0.878393 H\n-0.067692 0.656260 0.855491 H\n0.586568 0.154076 0.694732 H\n0.821653 0.209743 0.833798 H\n0.413557 0.654064 0.305246 H\n0.178404 0.709757 0.166173 H\n0.726009 0.335021 0.359726 H\n0.747835 0.248400 0.529972 H\n0.273915 0.835086 0.640152 H\n0.252259 0.748355 0.470173 H\n0.061586 0.264391 0.521913 H\n0.573191 0.494562 0.176727 Br\n0.426439 0.994597 0.823110 Br\n0.060850 0.989382 0.271622 Br\n0.939054 0.489405 0.728088 Br\n0.051737 0.433058 0.174942 O\n0.555075 0.097731 0.232890 O\n0.444755 0.597708 0.767191 O\n0.604059 0.945004 0.473474 O\n0.395946 0.445101 0.526577 O\n0.767273 0.761033 0.405271 O\n0.232784 0.260990 0.594857 O\n0.214032 0.761736 0.584072 O\n0.302135 0.708571 0.301275 O\n0.697874 0.208663 0.698734 O\n-0.050085 0.720240 0.942284 O\n0.050046 0.220260 0.057612 O\n0.629477 0.765612 0.052651 O\n0.370295 0.265585 0.947056 O\n0.785907 0.261690 0.415945 O\n-0.052104 -0.067003 0.824956 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O",
"density": 1.8397552016598246,
"density_atomic": 0.10139674730330274,
"volume": 552.2859607368879,
"volume_molar": 5.939185348802451,
"formula_full": "H36 Br4 O16",
"formula_reduced": "H9BrO4",
"formula_anonymous": "AB4C9",
"energy_above_hull": 2.8226898646428573,
"spacegroup": 4
},
{
"id": "jvasp-99354",
"created_at": "2022-09-04T14:36:03.701454Z",
"updated_at": "2022-09-04T14:36:03.701479Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.819561 0.000000 0.000000\n-4.909781 8.503989 -0.000000\n-0.000000 0.000000 10.214128\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662041 Ca\n0.666667 0.333333 0.676631 Ca\n0.333333 0.666667 0.337959 Ca\n0.666667 0.333333 0.323369 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020705 0.400541 0.850828 Si\n0.379836 0.979295 0.149172 Si\n0.406738 0.384274 0.500000 Si\n0.599459 0.620164 0.149172 Si\n0.020705 0.400541 0.149172 Si\n0.977535 0.593262 0.500000 Si\n0.379836 0.979295 0.850828 Si\n0.599459 0.620164 0.850828 Si\n0.615726 0.022464 0.500000 Si\n0.270302 0.262860 0.825828 Pb\n0.992558 0.729698 0.825828 Pb\n0.737140 0.007442 0.174172 Pb\n0.751356 0.746479 0.500000 Pb\n0.992558 0.729698 0.174172 Pb\n0.253521 0.004877 0.500000 Pb\n0.995123 0.248644 0.500000 Pb\n0.737140 0.007442 0.825828 Pb\n0.270302 0.262860 0.174172 Pb\n0.879427 0.398821 0.500000 O\n0.461826 0.868318 0.170065 O\n0.907751 0.645590 0.373886 O\n0.406492 0.538174 0.829935 O\n0.235857 0.929537 0.745954 O\n0.835599 0.344545 0.149746 O\n0.907751 0.645590 0.626114 O\n0.078012 0.370906 0.000000 O\n0.601179 0.480605 0.500000 O\n0.519394 0.120573 0.500000 O\n0.835599 0.344545 0.850254 O\n0.131682 0.593508 0.170065 O\n0.166931 0.673543 0.500000 O\n0.406492 0.538174 0.170065 O\n0.070463 0.306320 0.745954 O\n0.461826 0.868318 0.829935 O\n0.326457 0.493388 0.500000 O\n0.506612 0.833070 0.500000 O\n0.629094 0.707105 0.000000 O\n0.292895 0.921988 0.000000 O\n0.737839 0.092249 0.626114 O\n0.354410 0.262161 0.373886 O\n0.693680 0.764143 0.254046 O\n0.070463 0.306320 0.254046 O\n0.508946 0.164401 0.149746 O\n0.655455 0.491054 0.850254 O\n0.508946 0.164401 0.850254 O\n0.131682 0.593508 0.829935 O\n0.655455 0.491054 0.149746 O\n0.235857 0.929537 0.254046 O\n0.693680 0.764143 0.745954 O\n0.354410 0.262161 0.626114 O\n0.737839 0.092249 0.373886 O\n",
"nsites": 57,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Si",
"Pb",
"O"
],
"chemical_system": "Ca-Mn-O-Pb-Si",
"density": 5.647580962563521,
"density_atomic": 0.06682805134013003,
"volume": 852.9352398724168,
"volume_molar": 9.011396620484312,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
"formula_anonymous": "AB5C9D9E33",
"energy_above_hull": 2.525958940725953,
"spacegroup": 174
},
{
"id": "jvasp-97528",
"created_at": "2022-09-04T14:36:21.978538Z",
"updated_at": "2022-09-04T14:36:21.978575Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.808197 0.000000 0.000000\n-4.904099 8.494148 -0.000000\n-0.000000 -0.000000 10.207303\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662173 Ca\n0.666667 0.333333 0.676345 Ca\n0.333333 0.666667 0.337827 Ca\n0.666667 0.333333 0.323655 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020548 0.400516 0.851017 Si\n0.379968 0.979452 0.148983 Si\n0.406902 0.384368 0.500000 Si\n0.599484 0.620033 0.148983 Si\n0.020548 0.400516 0.148983 Si\n0.977466 0.593098 0.500000 Si\n0.379968 0.979452 0.851017 Si\n0.599484 0.620033 0.851017 Si\n0.615633 0.022535 0.500000 Si\n0.270388 0.262736 0.825951 Pb\n0.992347 0.729612 0.825951 Pb\n0.737265 0.007653 0.174049 Pb\n0.751410 0.746543 0.500000 Pb\n0.992347 0.729612 0.174049 Pb\n0.253457 0.004867 0.500000 Pb\n0.995134 0.248591 0.500000 Pb\n0.737265 0.007653 0.825951 Pb\n0.270388 0.262736 0.174049 Pb\n0.878974 0.398760 0.500000 O\n0.461562 0.868215 0.169841 O\n0.907630 0.645521 0.374089 O\n0.406652 0.538438 0.830159 O\n0.236149 0.929901 0.746166 O\n0.835549 0.344666 0.149780 O\n0.907630 0.645521 0.625911 O\n0.077652 0.370308 0.000000 O\n0.601241 0.480214 0.500000 O\n0.519786 0.121027 0.500000 O\n0.835549 0.344666 0.850219 O\n0.131786 0.593348 0.169841 O\n0.166696 0.672955 0.500000 O\n0.406652 0.538438 0.169841 O\n0.070100 0.306249 0.746166 O\n0.461562 0.868215 0.830159 O\n0.327045 0.493741 0.500000 O\n0.506260 0.833305 0.500000 O\n0.629692 0.707344 0.000000 O\n0.292656 0.922348 0.000000 O\n0.737891 0.092370 0.625911 O\n0.354479 0.262109 0.374089 O\n0.693751 0.763851 0.253834 O\n0.070100 0.306249 0.253834 O\n0.509117 0.164452 0.149780 O\n0.655335 0.490883 0.850219 O\n0.509117 0.164452 0.850219 O\n0.131786 0.593348 0.830159 O\n0.655335 0.490883 0.149780 O\n0.236149 0.929901 0.253834 O\n0.693751 0.763851 0.746166 O\n0.354479 0.262109 0.625911 O\n0.737891 0.092370 0.374089 O\n",
"nsites": 57,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Si",
"Pb",
"O"
],
"chemical_system": "Ca-Mn-O-Pb-Si",
"density": 5.664459981437806,
"density_atomic": 0.06702778144535189,
"volume": 850.3936542562193,
"volume_molar": 8.984544363757413,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
"formula_anonymous": "AB5C9D9E33",
"energy_above_hull": 2.5257317477434964,
"spacegroup": 174
},
{
"id": "jvasp-98626",
"created_at": "2022-09-04T14:36:09.267655Z",
"updated_at": "2022-09-04T14:36:09.267676Z",
"structure_string": "Ca2 H24 I4 O28\n1.0\n8.672033 2.765854 -5.028183\n-8.672033 2.765854 5.028183\n-0.040495 0.000000 11.356444\nCa H I O\n2 24 4 28\ndirect\n0.567727 0.567727 0.750000 Ca\n0.432272 0.432272 0.250000 Ca\n0.956199 0.888677 0.155070 H\n0.111321 0.043800 0.655070 H\n0.043800 0.111322 0.844929 H\n0.621828 0.784418 0.350149 H\n0.784418 0.621828 0.149851 H\n0.378170 0.215581 0.649851 H\n0.215580 0.378171 0.850148 H\n0.355623 0.119393 0.171281 H\n0.119393 0.355623 0.328719 H\n0.644375 0.880606 0.828719 H\n0.880606 0.644376 0.671280 H\n0.281369 0.211243 0.035669 H\n0.211243 0.281369 0.464331 H\n0.718630 0.788756 0.964331 H\n0.788755 0.718630 0.535668 H\n0.852362 0.516043 0.483301 H\n0.516043 0.852362 0.016698 H\n0.147636 0.483956 0.516698 H\n0.483955 0.147637 0.983301 H\n0.159751 0.643204 0.690166 H\n0.643204 0.159751 0.809833 H\n0.840247 0.356795 0.309833 H\n0.356795 0.840248 0.190167 H\n0.888677 0.956199 0.344929 H\n0.415150 0.059410 0.521834 I\n0.059410 0.415151 0.978165 I\n0.940589 0.584848 0.021835 I\n0.584848 0.940589 0.478165 I\n0.775523 0.715525 0.138972 O\n0.284474 0.224476 0.638971 O\n0.224476 0.284474 0.861028 O\n0.297209 0.172207 0.137306 O\n0.172207 0.297209 0.362694 O\n0.702789 0.827792 0.862693 O\n0.827791 0.702790 0.637306 O\n0.362418 0.936713 0.385658 O\n0.936713 0.362418 0.114342 O\n0.637580 0.063286 0.614342 O\n0.063285 0.637581 0.885657 O\n0.685151 0.402268 0.420754 O\n0.402268 0.685151 0.079246 O\n0.597730 0.314848 0.920753 O\n0.120836 0.704091 0.597103 O\n0.704091 0.120837 0.902896 O\n0.879162 0.295908 0.402896 O\n0.295908 0.879162 0.097103 O\n0.522223 0.183058 0.665536 O\n0.183057 0.522223 0.834464 O\n0.477776 0.816941 0.334464 O\n0.816941 0.477776 0.165536 O\n0.203094 0.038336 0.406469 O\n0.038336 0.203094 0.093531 O\n0.796904 0.961663 0.593530 O\n0.961662 0.796905 0.906469 O\n0.314847 0.597731 0.579246 O\n0.715525 0.775523 0.361028 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Ca",
"H",
"I",
"O"
],
"chemical_system": "Ca-H-I-O",
"density": 3.237500304954873,
"density_atomic": 0.1066852309908149,
"volume": 543.6553819243596,
"volume_molar": 5.644774542896643,
"formula_full": "Ca2 H24 I4 O28",
"formula_reduced": "CaH12(IO7)2",
"formula_anonymous": "AB2C12D14",
"energy_above_hull": 2.7826959300000005,
"spacegroup": 15
},
{
"id": "jvasp-98155",
"created_at": "2022-09-04T14:36:17.623837Z",
"updated_at": "2022-09-04T14:36:17.623858Z",
"structure_string": "K8 P8 H12 O30\n1.0\n7.660316 3.442893 -4.642139\n-7.660316 3.442893 4.642139\n-0.092702 0.000000 14.179173\nK P H O\n8 8 12 30\ndirect\n0.817771 0.366296 0.873577 K\n0.366297 0.817771 0.626423 K\n0.182228 0.633703 0.126423 K\n0.633703 0.182228 0.373577 K\n0.193727 0.232728 0.099858 K\n0.232728 0.193727 0.400142 K\n0.806272 0.767271 0.900142 K\n0.767272 0.806272 0.599858 K\n0.606266 0.271605 0.092762 P\n0.271606 0.606266 0.407238 P\n0.393733 0.728394 0.907238 P\n0.728394 0.393733 0.592762 P\n0.044236 0.764058 0.281934 P\n0.235941 0.955763 0.781934 P\n0.955763 0.235941 0.718065 P\n0.764058 0.044236 0.218065 P\n0.376274 0.090115 0.962369 H\n0.528109 0.629442 0.212528 H\n0.629442 0.528109 0.287472 H\n0.471890 0.370557 0.787472 H\n0.370557 0.471890 0.712527 H\n0.090115 0.376273 0.537631 H\n0.909884 0.623726 0.462369 H\n0.608443 0.782022 0.354976 H\n0.782022 0.608442 0.145024 H\n0.391557 0.217977 0.645024 H\n0.217977 0.391557 0.854976 H\n0.623726 0.909884 0.037631 H\n0.672395 0.144877 0.206495 O\n0.626381 0.412278 0.635244 O\n0.412279 0.626380 0.864756 O\n0.373619 0.587721 0.364756 O\n0.587721 0.373618 0.135244 O\n0.583687 0.234539 0.521905 O\n0.765460 0.416312 0.021905 O\n0.416312 0.765460 0.478095 O\n0.915037 0.625037 0.536619 O\n0.625037 0.915037 0.963381 O\n0.084962 0.374962 0.463381 O\n0.374963 0.084962 0.036619 O\n0.234539 0.583687 0.978095 O\n0.144877 0.672395 0.293505 O\n0.079157 0.238082 0.844200 O\n0.855122 0.327604 0.706495 O\n0.986848 0.217461 0.200662 O\n0.217461 0.986848 0.299338 O\n0.013151 0.782538 0.799338 O\n0.782539 0.013151 0.700662 O\n0.598912 0.885319 0.143177 O\n0.885319 0.598912 0.356823 O\n0.401087 0.114680 0.856823 O\n0.114681 0.401087 0.643177 O\n0.761917 0.920842 0.344200 O\n0.920842 0.761917 0.155800 O\n0.238083 0.079157 0.655800 O\n0.509705 0.509704 0.750000 O\n0.327604 0.855122 0.793505 O\n0.490295 0.490294 0.250000 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 2.3464300688109674,
"density_atomic": 0.07785759041822331,
"volume": 744.9498461029248,
"volume_molar": 7.734815228227846,
"formula_full": "K8 P8 H12 O30",
"formula_reduced": "K4P4(H2O5)3",
"formula_anonymous": "A4B4C6D15",
"energy_above_hull": 2.581257120689654,
"spacegroup": 15
},
{
"id": "jvasp-99024",
"created_at": "2022-09-04T14:36:21.337652Z",
"updated_at": "2022-09-04T14:36:21.337679Z",
"structure_string": "Na12 Fe4 C8 S2 O32\n1.0\n8.530676 -0.000000 4.925188\n2.843559 8.042798 4.925188\n-0.000000 -0.000000 9.850376\nNa Fe C S O\n12 4 8 2 32\ndirect\n0.908945 0.908945 0.341055 Na\n0.908945 0.341055 0.908945 Na\n0.908945 0.341055 0.341055 Na\n0.341055 0.341055 0.908945 Na\n0.341055 0.908945 0.341055 Na\n0.341055 0.908945 0.908945 Na\n0.658945 0.091055 0.091055 Na\n0.091055 0.658945 0.091055 Na\n0.091055 0.091055 0.658945 Na\n0.658945 0.658945 0.091055 Na\n0.658945 0.091055 0.658945 Na\n0.091055 0.658945 0.658945 Na\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.280545 0.280545 0.658364 C\n0.280545 0.280545 0.280545 C\n0.719455 0.719455 0.341636 C\n0.719455 0.341636 0.719455 C\n0.341636 0.719455 0.719455 C\n0.719455 0.719455 0.719455 C\n0.280545 0.658364 0.280545 C\n0.658364 0.280545 0.280545 C\n0.875000 0.875000 0.875000 S\n0.125000 0.125000 0.125000 S\n0.861701 0.339788 0.601333 O\n0.138299 0.660212 0.398667 O\n0.660212 0.138299 0.302822 O\n0.302822 0.398667 0.660212 O\n0.339789 0.697178 0.601333 O\n0.861701 0.601333 0.697178 O\n0.697178 0.861701 0.601333 O\n0.339789 0.601333 0.861701 O\n0.138299 0.302822 0.660212 O\n0.601333 0.697178 0.861701 O\n0.697178 0.339788 0.861701 O\n0.660212 0.302822 0.398667 O\n0.660212 0.398667 0.138299 O\n0.861701 0.697178 0.339789 O\n0.310499 0.063167 0.063167 O\n0.601333 0.861701 0.339789 O\n0.339789 0.861701 0.697178 O\n0.697178 0.601333 0.339789 O\n0.601333 0.339788 0.697178 O\n0.936833 0.936833 0.936833 O\n0.689502 0.936833 0.936833 O\n0.398667 0.138299 0.660212 O\n0.936833 0.936833 0.689502 O\n0.398667 0.660212 0.302822 O\n0.936833 0.689502 0.936833 O\n0.063167 0.310498 0.063167 O\n0.063167 0.063167 0.310499 O\n0.398667 0.302822 0.138299 O\n0.138299 0.398667 0.302822 O\n0.302822 0.138299 0.398667 O\n0.302823 0.660212 0.138299 O\n0.063167 0.063167 0.063167 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"Fe",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-Na-O-S",
"density": 2.8782650442906066,
"density_atomic": 0.0858192226674827,
"volume": 675.8392606832184,
"volume_molar": 7.017239929256338,
"formula_full": "Na12 Fe4 C8 S2 O32",
"formula_reduced": "Na6Fe2C4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy_above_hull": 2.920747620689656,
"spacegroup": 203
},
{
"id": "jvasp-31840",
"created_at": "2022-09-04T14:38:03.341229Z",
"updated_at": "2022-09-04T14:38:03.341239Z",
"structure_string": "Cu2 Sb4 H24 O12 F16\n1.0\n4.860533 -0.014871 0.000000\n-1.253237 6.736587 0.000000\n0.000000 0.000000 18.108916\nCu Sb H O F\n2 4 24 12 16\ndirect\n-0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.129307 0.972199 0.781556 Sb\n0.870692 0.027802 0.218444 Sb\n0.370692 0.527802 0.281556 Sb\n0.629307 0.472199 0.718444 Sb\n0.435245 0.682689 0.939217 H\n0.276498 0.156898 0.980131 H\n0.634818 0.646864 0.440518 H\n0.828962 0.158537 0.389534 H\n0.211454 0.978156 0.379609 H\n0.288545 0.521845 0.879609 H\n0.110896 0.797111 0.086993 H\n0.328962 0.658537 0.110466 H\n0.171037 0.841464 0.610466 H\n0.134819 0.146864 0.059483 H\n0.711454 0.478156 0.120391 H\n0.610896 0.297111 0.413007 H\n0.064754 0.817312 0.439217 H\n0.788545 0.021845 0.620391 H\n0.365180 0.353137 0.559483 H\n0.865180 0.853137 0.940518 H\n0.223502 0.343102 0.480131 H\n0.389103 0.702890 0.586993 H\n0.935245 0.182689 0.560783 H\n0.889103 0.202890 0.913007 H\n0.723501 0.843103 0.019869 H\n0.776497 0.656898 0.519869 H\n0.564754 0.317312 0.060783 H\n0.671037 0.341464 0.889534 H\n0.746832 0.114820 0.581662 O\n0.246832 0.614821 0.918339 O\n0.775336 0.298860 0.932175 O\n0.253167 0.885180 0.418339 O\n0.224662 0.701141 0.067825 O\n0.767753 0.732510 0.473837 O\n0.753167 0.385180 0.081662 O\n0.232246 0.267490 0.526164 O\n0.724662 0.201141 0.432175 O\n0.732246 0.767490 0.973837 O\n0.275336 0.798860 0.567825 O\n0.267753 0.232510 0.026163 O\n0.447263 0.376853 0.822776 F\n0.552735 0.623147 0.177224 F\n0.052736 0.123147 0.322776 F\n0.174923 0.254736 0.187619 F\n0.903242 0.960743 0.101453 F\n0.674922 0.754736 0.312381 F\n0.839428 0.140156 0.777936 F\n0.660571 0.359844 0.277936 F\n0.160571 0.859845 0.222064 F\n0.947263 0.876854 0.677224 F\n0.825076 0.745265 0.812381 F\n0.596756 0.539258 0.601453 F\n0.403243 0.460743 0.398547 F\n0.325077 0.245264 0.687619 F\n0.339428 0.640156 0.722065 F\n0.096756 0.039257 0.898547 F\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Cu",
"Sb",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-H-O-Sb",
"density": 3.178367545117737,
"density_atomic": 0.09787211703370854,
"volume": 592.6100482737487,
"volume_molar": 6.153070907749845,
"formula_full": "Cu2 Sb4 H24 O12 F16",
"formula_reduced": "CuSb2H12(O3F4)2",
"formula_anonymous": "AB2C6D8E12",
"energy_above_hull": 2.02878503137931,
"spacegroup": 14
},
{
"id": "jvasp-21612",
"created_at": "2022-09-04T14:38:39.296736Z",
"updated_at": "2022-09-04T14:38:39.296752Z",
"structure_string": "Sm20 S38\n1.0\n8.826733 -0.000000 0.000000\n0.000000 8.826733 0.000000\n-0.000000 0.000000 16.031793\nSm S\n20 38\ndirect\n0.805316 0.104609 0.853609 Sm\n-0.000000 0.500000 0.864645 Sm\n0.500000 0.000000 0.635354 Sm\n0.500000 0.000000 0.135354 Sm\n0.290772 0.598274 0.128034 Sm\n0.901725 0.790771 0.628034 Sm\n0.098275 0.209228 0.628034 Sm\n0.709228 0.401725 0.128034 Sm\n0.209228 0.901725 0.371966 Sm\n0.598274 0.709228 0.871966 Sm\n-0.000000 0.500000 0.364646 Sm\n0.790771 0.098275 0.371966 Sm\n0.401725 0.290772 0.871966 Sm\n0.604609 0.694684 0.353609 Sm\n0.194684 0.895391 0.853609 Sm\n0.395391 0.305316 0.353609 Sm\n0.104609 0.194684 0.146391 Sm\n0.895391 0.805316 0.146391 Sm\n0.305316 0.604609 0.646391 Sm\n0.694684 0.395391 0.646391 Sm\n0.303065 0.601754 0.311993 S\n0.398246 0.303065 0.688007 S\n0.898246 0.803065 0.811993 S\n0.101754 0.196935 0.811993 S\n0.696935 0.398246 0.311993 S\n0.196935 0.898246 0.188007 S\n0.601754 0.696935 0.688007 S\n0.803065 0.101754 0.188007 S\n0.700832 0.402073 0.822855 S\n0.902072 0.799168 0.322855 S\n0.097927 0.200832 0.322855 S\n0.200832 0.902072 0.677145 S\n0.597927 0.700832 0.177145 S\n0.402073 0.299168 0.177145 S\n0.799168 0.097927 0.677145 S\n-0.000000 0.500000 0.684745 S\n0.299168 0.597927 0.822855 S\n-0.000000 0.500000 0.184746 S\n0.779446 0.556032 0.499332 S\n0.823889 0.635037 0.000031 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.500000 S\n0.556032 0.220553 0.500668 S\n0.279447 0.056032 0.000668 S\n0.720553 0.943968 0.000668 S\n0.443968 0.779446 0.500668 S\n0.943968 0.279447 0.999332 S\n0.135037 0.676110 0.500031 S\n0.220553 0.443968 0.499332 S\n0.056032 0.720553 0.999332 S\n0.635037 0.176111 0.999969 S\n0.323889 0.135037 0.499969 S\n0.676110 0.864962 0.499969 S\n0.364963 0.823889 0.999969 S\n0.864962 0.323889 0.500031 S\n0.176111 0.364963 0.000031 S\n0.500000 0.000000 0.815254 S\n0.500000 0.000000 0.315254 S\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Sm",
"S"
],
"chemical_system": "S-Sm",
"density": 5.617752470122748,
"density_atomic": 0.046435049973454406,
"volume": 1249.0564785255308,
"volume_molar": 12.968955053225283,
"formula_full": "Sm20 S38",
"formula_reduced": "Sm10S19",
"formula_anonymous": "A10B19",
"energy_above_hull": 2.2034047844827587,
"spacegroup": 86
},
{
"id": "jvasp-87867",
"created_at": "2022-09-04T14:35:48.719135Z",
"updated_at": "2022-09-04T14:35:48.719154Z",
"structure_string": "Nd20 Se38\n1.0\n9.321589 0.000000 -0.000000\n-0.000000 9.321589 -0.000000\n0.000000 0.000000 17.009159\nNd Se\n20 38\ndirect\n0.956667 0.847446 0.380512 Nd\n0.250000 0.750000 0.116421 Nd\n0.250000 0.750000 0.616421 Nd\n0.750000 0.250000 0.883579 Nd\n0.750000 0.250000 0.383579 Nd\n0.352232 0.053491 0.393884 Nd\n0.147768 0.446509 0.393884 Nd\n0.946510 0.852232 0.893884 Nd\n0.446509 0.352232 0.106116 Nd\n0.553491 0.647768 0.893884 Nd\n0.852232 0.553491 0.606116 Nd\n0.647768 0.946510 0.606116 Nd\n0.347446 0.043333 0.880513 Nd\n0.543333 0.652554 0.380512 Nd\n0.043333 0.152554 0.619488 Nd\n0.152554 0.456667 0.880513 Nd\n0.652554 0.956667 0.119488 Nd\n0.456667 0.347446 0.619488 Nd\n0.053491 0.147768 0.106116 Nd\n0.847446 0.543333 0.119488 Nd\n0.673394 0.471314 0.750027 Se\n0.750000 0.750000 0.250000 Se\n0.471314 0.826606 0.749973 Se\n0.173394 0.971314 0.249973 Se\n0.326606 0.528687 0.249973 Se\n0.028687 0.673394 0.749973 Se\n0.528687 0.173394 0.250027 Se\n0.826606 0.028687 0.750027 Se\n0.250000 0.250000 0.750000 Se\n0.750000 0.250000 0.064427 Se\n0.435018 0.878973 0.250646 Se\n0.750000 0.250000 0.564427 Se\n0.250000 0.750000 0.935573 Se\n0.250000 0.750000 0.435573 Se\n0.850663 0.552212 0.936753 Se\n0.447788 0.350663 0.436753 Se\n0.052212 0.149337 0.436753 Se\n0.649337 0.947788 0.936753 Se\n0.149337 0.447788 0.063247 Se\n0.552212 0.649337 0.563247 Se\n0.947788 0.850663 0.563247 Se\n0.350663 0.052212 0.063247 Se\n0.451029 0.347695 0.928995 Se\n0.652305 0.951029 0.428995 Se\n0.847695 0.548972 0.428995 Se\n0.048971 0.152305 0.928995 Se\n0.548972 0.652305 0.071005 Se\n0.347695 0.048971 0.571005 Se\n0.152305 0.451029 0.571005 Se\n0.951029 0.847695 0.071005 Se\n0.878973 0.064982 0.249354 Se\n0.935018 0.378973 0.749354 Se\n0.564982 0.121027 0.749354 Se\n0.621027 0.435018 0.249354 Se\n0.121027 0.935018 0.750646 Se\n0.064982 0.621027 0.250646 Se\n0.378973 0.564982 0.750646 Se\n0.971314 0.326606 0.250027 Se\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Nd",
"Se"
],
"chemical_system": "Nd-Se",
"density": 6.61235919489312,
"density_atomic": 0.039243275723037846,
"volume": 1477.9602092684372,
"volume_molar": 15.3456627894717,
"formula_full": "Nd20 Se38",
"formula_reduced": "Nd10Se19",
"formula_anonymous": "A10B19",
"energy_above_hull": 1.8362189298850573,
"spacegroup": 86
}
]
}