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=46",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=44",
"results": [
{
"id": "jvasp-97428",
"created_at": "2022-09-04T14:35:43.523210Z",
"updated_at": "2022-09-04T14:35:43.523242Z",
"structure_string": "Li4 H16 S4 N4 O16\n1.0\n5.344794 0.000000 0.000000\n0.000000 8.566465 0.000000\n0.000000 0.000000 9.042341\nLi H S N O\n4 16 4 4 16\ndirect\n0.256059 0.808554 0.416062 Li\n0.256059 0.308553 0.083938 Li\n0.756058 0.191447 0.583938 Li\n0.756058 0.691447 0.916062 Li\n0.435809 0.046383 0.776488 H\n0.435809 0.546383 0.723512 H\n0.702009 0.506667 0.163327 H\n0.141846 0.593164 0.678115 H\n0.702009 0.006667 0.336673 H\n0.641846 0.406836 0.321885 H\n0.202009 0.993334 0.663327 H\n0.202009 0.493334 0.836672 H\n0.229050 0.404089 0.669227 H\n0.141846 0.093164 0.821885 H\n0.229050 0.904089 0.830773 H\n0.729049 0.095911 0.169227 H\n0.935809 0.453617 0.276488 H\n0.935809 0.953618 0.223512 H\n0.729049 0.595911 0.330773 H\n0.641846 0.906837 0.178115 H\n0.251083 0.203754 0.420577 S\n0.751082 0.796247 0.579422 S\n0.751082 0.296247 0.920577 S\n0.251083 0.703754 0.079422 S\n0.253047 0.507656 0.727687 N\n0.753046 0.492344 0.272313 N\n0.253047 0.007656 0.772313 N\n0.753046 -0.007656 0.227687 N\n0.647708 0.739965 0.722055 O\n0.147708 0.260035 0.277945 O\n0.011505 0.235316 0.940739 O\n0.091195 0.763182 0.955731 O\n0.754887 0.468681 0.923559 O\n0.754887 0.968681 0.576441 O\n0.147708 0.760036 0.222055 O\n0.011505 0.735317 0.559261 O\n0.254888 0.531320 0.076441 O\n0.091195 0.263182 0.544269 O\n0.591194 0.736819 0.455731 O\n0.511504 0.764684 0.059261 O\n0.254888 0.031320 0.423559 O\n0.647708 0.239965 0.777945 O\n0.591194 0.236819 0.044269 O\n0.511504 0.264684 0.440739 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-Li-N-O-S",
"density": 1.9419225198673855,
"density_atomic": 0.10627697380618224,
"volume": 414.01254123252494,
"volume_molar": 5.66645863569902,
"formula_full": "Li4 H16 S4 N4 O16",
"formula_reduced": "LiH4SNO4",
"formula_anonymous": "ABCD4E4",
"energy_above_hull": 2.9335306590909083,
"spacegroup": 33
},
{
"id": "jvasp-91456",
"created_at": "2022-09-04T14:36:21.864510Z",
"updated_at": "2022-09-04T14:36:21.864536Z",
"structure_string": "Na8 In4 Ni4 F28\n1.0\n7.352835 0.000000 0.000000\n0.000000 7.516630 0.000000\n0.000000 0.000000 10.327500\nNa In Ni F\n8 4 4 28\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.250000 0.249870 0.771154 Na\n0.250000 0.250130 0.271154 Na\n0.750000 0.749870 0.728846 Na\n0.750000 0.750130 0.228846 Na\n0.250000 0.777085 0.767992 In\n0.750000 0.222915 0.232008 In\n0.750000 0.277085 0.732008 In\n0.250000 0.722915 0.267992 In\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.449646 0.802393 0.125926 F\n0.750000 0.472935 0.140166 F\n0.250000 0.527065 0.859834 F\n0.250000 0.497631 0.150801 F\n0.750000 0.502369 0.849199 F\n0.750000 -0.002369 0.349199 F\n0.250000 0.002369 0.650801 F\n0.250000 0.487178 0.425898 F\n0.750000 0.512822 0.574101 F\n0.750000 0.987178 0.074101 F\n0.250000 0.012822 0.925898 F\n0.949647 0.197607 0.874074 F\n0.050354 0.697607 0.625926 F\n0.010737 0.305445 0.632963 F\n0.050354 0.802393 0.125926 F\n0.550354 0.197607 0.874074 F\n0.949647 0.302393 0.374074 F\n0.449646 0.697607 0.625926 F\n0.989264 0.805445 0.867037 F\n0.489263 0.194555 0.132963 F\n0.750000 0.027065 0.640166 F\n0.510737 0.694555 0.367037 F\n0.010737 0.194555 0.132963 F\n0.510737 0.805445 0.867037 F\n0.989264 0.694555 0.367037 F\n0.489263 0.305445 0.632963 F\n0.550354 0.302393 0.374074 F\n0.250000 0.972935 0.359834 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"In",
"Ni",
"F"
],
"chemical_system": "F-In-Na-Ni",
"density": 4.101758408645495,
"density_atomic": 0.07708670445588449,
"volume": 570.7858483583315,
"volume_molar": 7.812165278704288,
"formula_full": "Na8 In4 Ni4 F28",
"formula_reduced": "Na2InNiF7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-112206",
"created_at": "2022-09-04T14:38:46.603582Z",
"updated_at": "2022-09-04T14:38:46.603609Z",
"structure_string": "H32 C12\n1.0\n3.481593 0.000000 -2.007996\n0.000000 12.373780 0.000000\n0.001553 0.000000 7.705357\nH C\n32 12\ndirect\n0.745553 0.051226 0.690196 H\n0.364954 0.227572 0.219623 H\n0.635044 0.772428 0.780376 H\n0.635044 0.727572 0.280376 H\n0.364954 0.272428 0.719623 H\n0.672681 0.203881 0.479340 H\n0.327317 0.796119 0.520659 H\n0.327317 0.703881 0.020659 H\n0.672681 0.296119 0.979340 H\n0.867868 0.244141 0.327245 H\n0.132130 0.755859 0.672754 H\n0.867868 0.255859 0.827245 H\n0.846770 0.402181 0.530892 H\n0.153229 0.597819 0.469108 H\n0.153228 0.902181 0.969108 H\n0.846770 0.097819 0.030892 H\n0.132131 0.744141 0.172754 H\n0.649071 0.617216 0.570155 H\n0.254445 0.948774 0.309804 H\n0.350927 0.382784 0.429845 H\n0.745554 0.448774 0.190196 H\n0.248627 0.079362 0.580620 H\n0.751371 0.920638 0.419379 H\n0.751370 0.579362 0.919379 H\n0.248628 0.420638 0.080620 H\n0.254445 0.551226 0.809804 H\n0.548273 0.032193 0.254345 H\n0.548272 0.467807 0.754345 H\n0.451726 0.532193 0.245655 H\n0.350927 0.117216 0.929845 H\n0.649071 0.882784 0.070154 H\n0.451726 0.967807 0.745655 H\n0.374315 0.756067 0.146127 C\n0.625684 0.243933 0.853872 C\n0.584626 0.374862 0.395352 C\n0.415372 0.625138 0.604648 C\n0.415373 0.874862 0.104648 C\n0.496563 0.551639 0.781279 C\n0.503435 0.448361 0.218720 C\n0.496564 0.948361 0.281279 C\n0.503434 0.051639 0.718720 C\n0.374314 0.743933 0.646127 C\n0.584626 0.125138 0.895352 C\n0.625684 0.256067 0.353872 C\n",
"nsites": 44,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 0.8822281397807851,
"density_atomic": 0.1325345294211025,
"volume": 331.9889555739744,
"volume_molar": 4.543827775526957,
"formula_full": "H32 C12",
"formula_reduced": "H8C3",
"formula_anonymous": "A3B8",
"energy_above_hull": 4.238830909090909,
"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-25627",
"created_at": "2022-09-04T14:37:59.634106Z",
"updated_at": "2022-09-04T14:37:59.634126Z",
"structure_string": "As8 Cl12 O4 F20\n1.0\n0.000000 5.830150 -0.060938\n18.399294 0.000000 0.000000\n0.000000 -2.287563 -7.460645\nAs Cl O F\n8 12 4 20\ndirect\n0.560072 0.620780 0.169722 As\n0.145168 0.611142 0.797159 As\n0.560072 0.879219 0.669722 As\n0.439929 0.379220 0.830279 As\n0.854833 0.388858 0.202842 As\n0.439929 0.120780 0.330279 As\n0.854833 0.111142 0.702842 As\n0.145168 0.888858 0.297158 As\n0.670896 0.134782 0.893675 Cl\n0.329105 0.634782 0.606326 Cl\n0.882546 0.531952 0.694270 Cl\n0.882546 0.968047 0.194269 Cl\n0.028244 0.207599 0.663986 Cl\n0.117455 0.031952 0.805731 Cl\n0.028244 0.292401 0.163986 Cl\n0.971756 0.792401 0.336015 Cl\n0.329105 0.865218 0.106326 Cl\n0.971757 0.707599 0.836015 Cl\n0.670896 0.365218 0.393675 Cl\n0.117455 0.468047 0.305731 Cl\n0.673487 0.072076 0.513995 O\n0.673487 0.427924 0.013994 O\n0.326513 0.927924 0.486006 O\n0.326513 0.572076 -0.013994 O\n0.431292 0.039293 0.207784 F\n0.326293 0.844985 0.749817 F\n0.214352 0.412197 0.919680 F\n0.225950 0.339686 0.646848 F\n0.214352 0.087803 0.419680 F\n0.462060 0.300247 0.965323 F\n0.774051 0.660314 0.353153 F\n0.774051 0.839686 0.853153 F\n0.568709 0.960707 0.792217 F\n0.462059 0.199753 0.465323 F\n0.326293 0.655015 0.249817 F\n0.537941 0.800247 0.534678 F\n0.431293 0.460707 0.707784 F\n0.568708 0.539293 0.292217 F\n0.785649 0.912197 0.580321 F\n0.673708 0.155015 0.250184 F\n0.537941 0.699753 0.034677 F\n0.673708 0.344985 0.750184 F\n0.785649 0.587803 0.080321 F\n0.225949 0.160314 0.146848 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"As",
"Cl",
"O",
"F"
],
"chemical_system": "As-Cl-F-O",
"density": 3.037787095022727,
"density_atomic": 0.054803184924125704,
"volume": 802.8730458077833,
"volume_molar": 10.988669305146361,
"formula_full": "As8 Cl12 O4 F20",
"formula_reduced": "As2Cl3OF5",
"formula_anonymous": "AB2C3D5",
"energy_above_hull": 0.5939146013636365,
"spacegroup": 14
},
{
"id": "jvasp-112246",
"created_at": "2022-09-04T14:38:46.660505Z",
"updated_at": "2022-09-04T14:38:46.660533Z",
"structure_string": "H20 C14 O10\n1.0\n5.077646 0.000000 -0.324795\n0.000000 7.692900 0.000000\n-0.004335 0.000000 9.600215\nH C O\n20 14 10\ndirect\n0.580382 0.066294 0.264059 H\n0.880453 0.833504 0.309586 H\n0.119547 0.333504 0.690413 H\n0.683728 0.144773 0.774062 H\n0.316272 0.644773 0.225937 H\n0.928072 0.094749 0.909404 H\n0.071928 0.594749 0.090595 H\n0.031527 0.521029 0.265080 H\n0.390139 0.764976 0.967185 H\n0.609861 0.264976 0.032814 H\n0.968473 0.021029 0.734919 H\n0.379735 0.408001 0.941539 H\n0.360629 -0.007148 0.942507 H\n0.639370 0.492852 0.057492 H\n0.408576 0.615144 0.485384 H\n0.591424 0.115144 0.514615 H\n0.663785 0.463551 0.529959 H\n0.336214 0.963551 0.470040 H\n0.419618 0.566294 0.735940 H\n0.620265 0.908001 0.058460 H\n0.320040 0.380222 0.159855 C\n0.825728 0.046123 0.813218 C\n0.174272 0.546123 0.186781 C\n0.501725 0.886147 0.960490 C\n0.498275 0.386147 0.039509 C\n0.679960 0.880222 0.840144 C\n0.805579 0.712265 0.478972 C\n0.829531 0.605410 0.786712 C\n0.601166 0.599629 0.541342 C\n0.398833 0.099629 0.458657 C\n0.581715 0.642238 0.694858 C\n0.418285 0.142238 0.305141 C\n0.170469 0.105410 0.213287 C\n0.194420 0.212265 0.521027 C\n0.458950 0.325187 0.286941 O\n0.120191 0.240670 0.128340 O\n0.879809 0.740670 0.871659 O\n0.037636 0.972172 0.205611 O\n0.962364 0.472172 0.794388 O\n-0.015693 0.252301 0.459139 O\n0.015692 0.752301 0.540860 O\n0.264015 0.262764 0.652348 O\n0.735985 0.762764 0.347651 O\n0.541050 0.825187 0.713058 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.5423569401042825,
"density_atomic": 0.11733612851065463,
"volume": 374.99106676256673,
"volume_molar": 5.132384063151668,
"formula_full": "H20 C14 O10",
"formula_reduced": "H10C7O5",
"formula_anonymous": "A5B7C10",
"energy_above_hull": 4.596890795454546,
"spacegroup": 4
},
{
"id": "jvasp-25612",
"created_at": "2022-09-04T14:37:48.977639Z",
"updated_at": "2022-09-04T14:37:48.977662Z",
"structure_string": "Nd12 Nb4 O28\n1.0\n7.663464 0.000000 0.000000\n0.000000 7.691680 0.000000\n0.000000 0.000000 11.008165\nNd Nb O\n12 4 28\ndirect\n0.487590 0.290434 0.250000 Nd\n0.749253 0.546586 0.475322 Nd\n0.250746 0.453414 0.524677 Nd\n0.987590 0.209565 0.250000 Nd\n0.750746 0.046586 0.975322 Nd\n0.750746 0.046586 0.524677 Nd\n0.512409 0.709565 0.750000 Nd\n0.250746 0.453414 0.975322 Nd\n0.012409 0.790434 0.750000 Nd\n0.249254 0.953414 0.024678 Nd\n0.749253 0.546586 0.024678 Nd\n0.249254 0.953414 0.475322 Nd\n0.504074 0.247309 0.750000 Nb\n0.004075 0.252691 0.750000 Nb\n0.495925 0.752691 0.250000 Nb\n0.995925 0.747309 0.250000 Nb\n0.247299 0.333504 0.750000 O\n0.044739 0.591510 0.386391 O\n0.538010 0.449533 0.873360 O\n0.256514 0.727128 0.882255 O\n0.756513 0.772872 0.882255 O\n0.461989 0.550467 0.126640 O\n0.747298 0.166496 0.750000 O\n0.544739 0.908490 0.113609 O\n0.243486 0.227128 0.117745 O\n0.955260 0.408490 0.613608 O\n0.044739 0.591510 0.113609 O\n0.544739 0.908490 0.386391 O\n0.955260 0.408490 0.886391 O\n0.256514 0.727128 0.617744 O\n0.455261 0.091510 0.886391 O\n0.743486 0.272872 0.117745 O\n0.455261 0.091510 0.613608 O\n0.243486 0.227128 0.382255 O\n0.461989 0.550467 0.373360 O\n0.252701 0.833504 0.250000 O\n0.756513 0.772872 0.617744 O\n0.961989 0.949533 0.373360 O\n0.538010 0.449533 0.626640 O\n0.752701 0.666496 0.250000 O\n0.961989 0.949533 0.126640 O\n0.038011 0.050467 0.626640 O\n0.743486 0.272872 0.382255 O\n0.038011 0.050467 0.873360 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Nd",
"Nb",
"O"
],
"chemical_system": "Nb-Nd-O",
"density": 6.527025829314392,
"density_atomic": 0.06780963653779794,
"volume": 648.8753257875649,
"volume_molar": 8.880951244508122,
"formula_full": "Nd12 Nb4 O28",
"formula_reduced": "Nd3NbO7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.6885416727272724,
"spacegroup": 62
},
{
"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-103763",
"created_at": "2022-09-04T14:37:03.177672Z",
"updated_at": "2022-09-04T14:37:03.177692Z",
"structure_string": "H16 C24 S4\n1.0\n8.093619 -0.000000 0.000000\n-0.000000 5.532795 0.000000\n0.000000 0.000000 10.423034\nH C S\n16 24 4\ndirect\n0.157366 0.115279 0.489078 H\n0.348749 0.847016 0.691561 H\n0.651251 0.152983 0.308438 H\n0.848749 0.347016 0.808438 H\n0.651251 0.847016 0.808438 H\n0.348749 0.152983 0.191562 H\n0.848749 0.652983 0.308438 H\n0.151251 0.347016 0.691561 H\n0.151251 0.652983 0.191562 H\n0.657366 0.384721 0.510922 H\n0.157366 0.884720 0.989078 H\n0.842634 0.115279 0.010922 H\n0.657366 0.615279 0.010922 H\n0.342634 0.384721 0.989078 H\n0.842634 0.884720 0.510922 H\n0.342634 0.615279 0.489078 H\n0.587174 0.216921 0.505760 C\n0.412826 0.783078 0.494239 C\n0.083129 0.413256 0.608608 C\n0.916872 0.586743 0.391392 C\n0.416872 0.086744 0.108608 C\n0.083129 0.586743 0.108608 C\n0.916872 0.413256 0.891391 C\n0.583129 0.086744 0.391392 C\n0.416872 0.913256 0.608608 C\n0.087174 0.716920 0.994239 C\n0.583129 0.913256 0.891391 C\n0.912827 0.283079 0.005761 C\n0.003890 0.631889 0.885080 C\n0.412826 0.216921 0.994239 C\n0.912827 0.716920 0.505760 C\n0.087174 0.283079 0.494239 C\n0.496110 0.868109 0.385080 C\n0.503890 0.131890 0.614919 C\n0.996110 0.368110 0.114919 C\n0.503890 0.868109 0.114919 C\n0.496110 0.131890 0.885080 C\n0.996110 0.631889 0.614919 C\n0.003890 0.368110 0.385080 C\n0.587174 0.783078 0.005761 C\n0.500000 0.326515 0.750000 S\n0.000000 0.173484 0.250000 S\n0.000000 0.826515 0.750000 S\n0.500000 0.673484 0.250000 S\n",
"nsites": 44,
"nelements": 3,
"elements": [
"H",
"C",
"S"
],
"chemical_system": "C-H-S",
"density": 1.5392109064085326,
"density_atomic": 0.09426949626755275,
"volume": 466.7469514753804,
"volume_molar": 6.38821782064916,
"formula_full": "H16 C24 S4",
"formula_reduced": "H4C6S",
"formula_anonymous": "AB4C6",
"energy_above_hull": 5.327481818181819,
"spacegroup": 60
},
{
"id": "jvasp-24308",
"created_at": "2022-09-04T14:38:18.449454Z",
"updated_at": "2022-09-04T14:38:18.449470Z",
"structure_string": "Rb4 Lu4 P8 O28\n1.0\n0.000000 7.652819 -0.017650\n10.737528 0.000000 0.000000\n0.000000 -2.270803 -8.314006\nRb Lu P O\n4 4 8 28\ndirect\n0.186889 0.683681 0.053626 Rb\n0.186889 0.816319 0.553627 Rb\n0.813112 0.183681 0.446374 Rb\n0.813112 0.316319 0.946374 Rb\n0.232994 0.097053 0.255872 Lu\n0.767007 0.902948 0.744128 Lu\n0.767007 0.597053 0.244128 Lu\n0.232994 0.402948 0.755872 Lu\n0.864506 0.597309 0.677808 P\n0.441912 0.360386 0.186920 P\n0.135494 0.402691 0.322192 P\n0.864506 0.902691 0.177808 P\n0.441912 0.139614 0.686920 P\n0.135494 0.097309 0.822192 P\n0.558089 0.860386 0.313081 P\n0.558089 0.639614 0.813081 P\n0.986099 0.497643 0.779086 O\n0.549421 0.721965 0.270358 O\n0.450579 0.278035 0.729643 O\n0.450579 0.221965 0.229642 O\n0.668125 0.609711 0.983301 O\n0.080692 0.227769 0.754091 O\n0.338897 0.069288 0.805996 O\n0.145065 0.411675 0.499137 O\n0.331876 0.390289 0.016699 O\n0.631677 0.416594 0.228833 O\n0.668124 0.890289 0.483301 O\n0.631677 0.083406 0.728833 O\n0.661104 0.569288 0.694005 O\n0.338896 0.430713 0.305995 O\n0.986098 0.002357 0.279086 O\n0.331876 0.109711 0.516699 O\n0.854936 0.911675 0.000863 O\n0.919309 0.727769 0.745909 O\n0.661104 0.930713 0.194005 O\n0.549422 0.778036 0.770358 O\n0.080691 0.272231 0.254091 O\n0.368323 0.916594 0.271168 O\n0.368324 0.583406 0.771168 O\n0.145065 0.088326 0.999137 O\n0.919309 0.772231 0.245909 O\n0.013902 0.502357 0.220914 O\n0.013902 -0.002357 0.720915 O\n0.854936 0.588326 0.500863 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Lu",
"P",
"O"
],
"chemical_system": "Lu-O-P-Rb",
"density": 4.220534555357391,
"density_atomic": 0.0643640113468252,
"volume": 683.6118364796467,
"volume_molar": 9.356378873823944,
"formula_full": "Rb4 Lu4 P8 O28",
"formula_reduced": "RbLuP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.2967210227272727,
"spacegroup": 14
},
{
"id": "jvasp-95127",
"created_at": "2022-09-04T14:36:20.902109Z",
"updated_at": "2022-09-04T14:36:20.902135Z",
"structure_string": "Nd4 Al4 Ge8 O28\n1.0\n6.605615 0.000000 0.000000\n0.000000 7.232426 -0.856276\n0.000000 0.022752 11.467283\nNd Al Ge O\n4 4 8 28\ndirect\n0.351797 0.261570 0.025765 Nd\n0.148203 0.761570 0.525765 Nd\n0.851796 0.238430 0.474235 Nd\n0.648203 0.738430 0.974234 Nd\n0.601733 0.017017 0.229876 Al\n0.398266 0.982984 0.770123 Al\n0.101734 0.482983 0.270123 Al\n0.898266 0.517017 0.729876 Al\n0.410806 0.419494 0.720554 Ge\n0.342361 0.241495 0.451283 Ge\n0.157639 0.741496 0.951283 Ge\n0.589194 0.580506 0.279445 Ge\n0.089194 0.919495 0.220554 Ge\n0.910805 0.080506 0.779445 Ge\n0.657638 0.758505 0.548716 Ge\n0.842361 0.258505 0.048716 Ge\n0.659657 0.088415 0.084085 O\n0.551662 0.160590 0.365014 O\n0.051663 0.339410 0.134985 O\n0.448337 0.839410 0.634985 O\n0.948337 0.660590 0.865014 O\n0.159658 0.411585 0.415915 O\n0.379374 0.230442 0.803622 O\n0.500364 0.326189 0.573736 O\n0.879374 0.269558 0.696377 O\n0.620625 0.769558 0.196377 O\n0.120625 0.730443 0.303622 O\n0.181674 0.528455 0.686613 O\n0.681674 0.971546 0.813386 O\n0.818325 0.471545 0.313386 O\n0.318325 0.028455 0.186613 O\n0.617802 0.555674 0.777238 O\n0.340342 0.911585 0.915915 O\n0.117802 0.944326 0.722762 O\n0.882197 0.055674 0.277238 O\n0.173683 0.068556 0.475968 O\n0.673682 0.431444 0.024032 O\n0.826317 0.931444 0.524031 O\n0.326317 0.568556 0.975968 O\n-0.000364 0.826189 0.073736 O\n0.499635 0.673811 0.426264 O\n0.000364 0.173811 0.926264 O\n0.382198 0.444326 0.222762 O\n0.840341 0.588416 0.584084 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Nd",
"Al",
"Ge",
"O"
],
"chemical_system": "Al-Ge-Nd-O",
"density": 5.193970186513245,
"density_atomic": 0.0802958101344408,
"volume": 547.9737974662684,
"volume_molar": 7.499943957121817,
"formula_full": "Nd4 Al4 Ge8 O28",
"formula_reduced": "NdAlGe2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.16176279090909,
"spacegroup": 14
},
{
"id": "jvasp-91442",
"created_at": "2022-09-04T14:35:52.862410Z",
"updated_at": "2022-09-04T14:35:52.862439Z",
"structure_string": "Rb4 H16 S4 N4 O16\n1.0\n6.080665 -0.000000 0.000000\n0.000000 7.612053 0.000000\n0.000000 0.000000 10.603413\nRb H S N O\n4 16 4 4 16\ndirect\n0.750001 0.822823 0.601463 Rb\n0.250000 0.677177 0.101463 Rb\n0.750001 0.322823 0.898537 Rb\n0.250000 0.177177 0.398537 Rb\n0.250000 0.587718 0.654251 H\n0.750001 0.514756 0.201867 H\n0.113377 0.392724 0.676197 H\n0.613377 0.107276 0.176197 H\n0.250000 0.485244 0.798132 H\n0.750001 0.912282 0.154251 H\n0.113377 0.892724 0.823803 H\n0.750001 0.412282 0.345749 H\n0.613377 0.607276 0.323803 H\n0.886624 0.607276 0.323803 H\n0.886624 0.107276 0.176197 H\n0.250000 0.087718 0.845749 H\n0.250000 0.985244 0.701867 H\n0.386623 0.892724 0.823803 H\n0.750001 0.014756 0.298132 H\n0.386623 0.392724 0.676197 H\n0.750001 0.766709 0.927245 S\n0.250000 0.733291 0.427245 S\n0.750001 0.266709 0.572754 S\n0.250000 0.233291 0.072754 S\n0.250000 0.967261 0.798162 N\n0.750001 0.532738 0.298162 N\n0.750001 0.032739 0.201837 N\n0.250000 0.467261 0.701837 N\n0.450333 0.308530 0.133847 O\n0.750001 0.959443 0.913527 O\n0.250000 0.284045 0.936133 O\n0.049667 0.308530 0.133847 O\n0.750001 0.459443 0.586473 O\n0.750001 0.715954 0.063866 O\n0.549667 0.191470 0.633847 O\n0.450333 0.808529 0.366153 O\n0.250000 0.784045 0.563866 O\n0.549667 0.691470 0.866153 O\n0.950334 0.191470 0.633847 O\n0.250000 0.540557 0.413527 O\n0.950334 0.691470 0.866153 O\n0.750001 0.215955 0.436134 O\n0.250000 0.040557 0.086473 O\n0.049667 0.808529 0.366153 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Rb",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-Rb-S",
"density": 2.7008676732482764,
"density_atomic": 0.08965078940101781,
"volume": 490.79322439854013,
"volume_molar": 6.71733154859608,
"formula_full": "Rb4 H16 S4 N4 O16",
"formula_reduced": "RbH4SNO4",
"formula_anonymous": "ABCD4E4",
"energy_above_hull": 2.7559061136363634,
"spacegroup": 62
}
]
}