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=-volume&page=34",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=32",
"results": [
{
"id": "jvasp-29383",
"created_at": "2022-09-04T14:37:50.656182Z",
"updated_at": "2022-09-04T14:37:50.656196Z",
"structure_string": "Tl8 Se12 O36\n1.0\n4.558729 0.000000 -0.523856\n0.000000 11.417444 0.000000\n0.000350 0.000000 16.904100\nTl Se O\n8 12 36\ndirect\n0.816133 0.061114 0.705298 Tl\n0.683868 0.561113 0.794701 Tl\n0.266280 0.849913 0.875224 Tl\n0.766280 0.650086 0.375224 Tl\n0.183867 0.938886 0.294702 Tl\n0.233720 0.349914 0.624775 Tl\n0.316133 0.438886 0.205298 Tl\n0.733720 0.150086 0.124775 Tl\n0.275893 0.105595 0.540547 Se\n0.307880 0.821681 0.686426 Se\n0.783641 0.559080 0.587298 Se\n0.807880 0.678318 0.186426 Se\n0.283640 0.940920 0.087299 Se\n0.216360 0.440920 0.412701 Se\n0.724107 0.894405 0.459452 Se\n0.775893 0.394405 0.040547 Se\n0.692120 0.178318 0.313574 Se\n0.716360 0.059080 0.912701 Se\n0.192120 0.321682 0.813574 Se\n0.224107 0.605595 0.959452 Se\n0.029729 0.025925 0.587717 O\n0.790075 0.629853 0.678166 O\n0.686253 0.566147 0.248247 O\n0.288003 0.586465 0.388464 O\n0.892367 0.388373 0.843709 O\n0.970271 0.974075 0.412283 O\n0.290075 0.870146 0.178166 O\n0.711997 0.413535 0.611536 O\n0.654993 0.964845 0.080907 O\n0.788003 0.913534 0.888464 O\n0.529730 0.474075 0.087717 O\n0.571451 0.259748 0.226730 O\n0.845008 0.464845 0.419093 O\n0.813747 0.066147 0.251752 O\n0.313747 0.433852 0.751753 O\n0.071451 0.240252 0.726730 O\n0.928549 0.759747 0.273270 O\n0.400884 0.736398 0.984203 O\n0.107633 0.611626 0.156291 O\n0.709925 0.129853 0.821834 O\n0.997565 0.330749 0.122627 O\n0.502435 0.830749 0.377372 O\n0.470271 0.525925 0.912283 O\n0.607633 0.888373 0.656290 O\n0.345008 0.035154 0.919093 O\n0.392367 0.111627 0.343709 O\n0.428549 0.740252 0.773270 O\n0.002435 0.669251 0.877372 O\n0.209925 0.370147 0.321834 O\n0.211997 0.086465 0.111536 O\n0.154992 0.535154 0.580907 O\n0.497565 0.169251 0.622627 O\n0.186253 0.933852 0.748247 O\n0.099116 0.236398 0.515796 O\n0.900884 0.763602 0.484203 O\n0.599117 0.263602 0.015796 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Tl",
"Se",
"O"
],
"chemical_system": "O-Se-Tl",
"density": 5.961192360300317,
"density_atomic": 0.06364763554003966,
"volume": 879.8441532799964,
"volume_molar": 9.461688103419919,
"formula_full": "Tl8 Se12 O36",
"formula_reduced": "Tl2(SeO3)3",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 2.113054771428572,
"spacegroup": 14
},
{
"id": "jvasp-59058",
"created_at": "2022-09-04T14:38:35.791649Z",
"updated_at": "2022-09-04T14:38:35.791658Z",
"structure_string": "Ba8 I12 O2\n1.0\n5.476473 -9.485529 -0.000000\n5.476473 9.485529 0.000000\n-0.000000 -0.000000 8.462760\nBa I O\n8 12 2\ndirect\n0.406870 0.203435 0.128198 Ba\n0.203435 0.406870 0.628198 Ba\n0.203435 0.796565 0.628198 Ba\n0.796565 0.203435 0.128198 Ba\n0.796565 0.593130 0.128198 Ba\n0.593130 0.796565 0.628198 Ba\n0.666667 0.333333 0.525309 Ba\n0.333333 0.666667 0.025309 Ba\n0.467871 0.935741 0.325924 I\n0.532129 0.467871 0.825924 I\n0.935741 0.467871 0.825924 I\n0.064258 0.532129 0.325924 I\n0.467871 0.532129 0.325924 I\n0.532129 0.064258 0.825924 I\n0.136874 0.863126 0.013655 I\n0.863125 0.726251 0.513655 I\n0.863126 0.136874 0.513655 I\n0.136874 0.273748 0.013655 I\n0.273748 0.136874 0.513655 I\n0.726251 0.863125 0.013655 I\n0.666667 0.333333 0.223247 O\n0.333333 0.666667 0.723247 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"I",
"O"
],
"chemical_system": "Ba-I-O",
"density": 5.01139340017463,
"density_atomic": 0.025021777245647255,
"volume": 879.2341081138464,
"volume_molar": 24.06759800024837,
"formula_full": "Ba8 I12 O2",
"formula_reduced": "Ba4I6O",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 186
},
{
"id": "jvasp-98298",
"created_at": "2022-09-04T14:38:11.981443Z",
"updated_at": "2022-09-04T14:38:11.981470Z",
"structure_string": "K8 Fe8 As8 O36\n1.0\n5.749918 0.000000 0.000000\n0.000000 8.416593 0.000000\n0.000000 0.000000 18.147980\nK Fe As O\n8 8 8 36\ndirect\n0.750000 0.957226 0.263063 K\n0.250000 0.102493 0.129235 K\n0.750000 0.457226 0.236937 K\n0.750000 0.897506 0.870765 K\n0.250000 0.542773 0.763063 K\n0.250000 0.042774 0.736937 K\n0.250000 0.602493 0.370765 K\n0.750000 0.397506 0.629235 K\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.750000 0.286778 0.429169 Fe\n0.750000 0.786778 0.070831 Fe\n0.250000 0.213222 0.929169 Fe\n0.250000 0.713222 0.570831 Fe\n0.000000 0.500000 0.000000 Fe\n0.750000 0.682144 0.442701 As\n0.250000 0.317856 0.557299 As\n0.250000 0.177627 0.347701 As\n0.750000 0.322372 0.847701 As\n0.750000 0.822372 0.652299 As\n0.250000 0.677627 0.152299 As\n0.250000 0.817856 0.942701 As\n0.750000 0.182144 0.057299 As\n0.993892 0.698695 0.642622 O\n-0.001792 0.273970 0.020075 O\n0.750000 0.686834 0.349736 O\n0.750000 0.492302 0.477149 O\n0.493891 0.801305 0.142622 O\n0.250000 0.578523 0.232546 O\n0.501792 0.773970 0.479925 O\n0.750000 0.921477 0.732546 O\n0.501792 0.273970 0.020075 O\n0.250000 0.507697 0.522851 O\n0.506109 0.198695 0.857378 O\n0.250000 0.313165 0.650264 O\n0.750000 0.547167 0.062112 O\n0.006109 0.801305 0.142622 O\n0.750000 0.992302 0.022851 O\n0.498208 0.226029 0.520075 O\n0.750000 0.047167 0.437888 O\n0.250000 0.007698 0.977149 O\n0.493891 0.301305 0.357378 O\n0.750000 0.464958 0.917753 O\n0.006109 0.301305 0.357378 O\n0.498208 0.726029 0.979925 O\n0.001792 0.726029 0.979925 O\n0.750000 0.421477 0.767454 O\n0.750000 0.186834 0.150264 O\n-0.001792 0.773970 0.479925 O\n0.250000 0.452833 0.937888 O\n0.250000 0.952833 0.562112 O\n0.250000 0.535042 0.082247 O\n0.250000 0.813165 0.849736 O\n0.506109 0.698695 0.642622 O\n0.250000 0.078523 0.267454 O\n0.001792 0.226029 0.520075 O\n0.250000 0.035042 0.417753 O\n0.750000 0.964957 0.582247 O\n0.993892 0.198695 0.857378 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-K-O",
"density": 3.658312606419128,
"density_atomic": 0.06831640124278991,
"volume": 878.2664032135677,
"volume_molar": 8.815073174885036,
"formula_full": "K8 Fe8 As8 O36",
"formula_reduced": "K2Fe2As2O9",
"formula_anonymous": "A2B2C2D9",
"energy_above_hull": 2.4929354666666668,
"spacegroup": 62
},
{
"id": "jvasp-111734",
"created_at": "2022-09-04T14:38:41.100790Z",
"updated_at": "2022-09-04T14:38:41.100835Z",
"structure_string": "Pr12 Ir4 Br12\n1.0\n9.849473 0.000000 -3.482315\n-4.924737 8.529894 -3.482315\n-0.000000 -0.000000 10.446944\nPr Ir Br\n12 4 12\ndirect\n0.473150 0.486575 0.236575 Pr\n0.750000 0.236575 0.263425 Pr\n0.750000 0.013425 0.486575 Pr\n0.236575 0.473150 0.486575 Pr\n0.263424 0.750000 0.236575 Pr\n0.026850 0.263425 0.013425 Pr\n0.013425 0.026850 0.263425 Pr\n0.486575 0.750000 0.013425 Pr\n0.486575 0.236575 0.473150 Pr\n0.013425 0.486575 0.750000 Pr\n0.263425 0.013425 0.026850 Pr\n0.236575 0.263425 0.750000 Pr\n0.250000 0.500000 0.000000 Ir\n-0.000000 0.250000 0.500000 Ir\n0.500000 -0.000000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.250000 0.758133 0.741866 Br\n0.516268 0.508133 0.758133 Br\n0.983731 0.741866 0.991867 Br\n0.741866 0.250000 0.758134 Br\n0.991866 0.983732 0.741867 Br\n0.249999 0.991866 0.508134 Br\n0.758133 0.516268 0.508134 Br\n0.508133 0.250000 0.991866 Br\n0.758133 0.741866 0.250000 Br\n0.741866 0.991866 0.983732 Br\n0.991866 0.508133 0.250000 Br\n0.508133 0.758133 0.516268 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pr",
"Ir",
"Br"
],
"chemical_system": "Br-Ir-Pr",
"density": 6.467738935095392,
"density_atomic": 0.03190157583525783,
"volume": 877.6995890295242,
"volume_molar": 18.877251679035524,
"formula_full": "Pr12 Ir4 Br12",
"formula_reduced": "Pr3IrBr3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.3282118521428572,
"spacegroup": 214
},
{
"id": "jvasp-91355",
"created_at": "2022-09-04T14:35:49.570612Z",
"updated_at": "2022-09-04T14:35:49.570645Z",
"structure_string": "Tl8 Pb2 I12\n1.0\n4.593668 0.000000 0.000000\n0.000000 9.938296 0.000000\n0.000000 0.000000 19.209729\nTl Pb I\n8 2 12\ndirect\n0.500000 0.893653 0.580136 Tl\n0.500000 0.106347 0.419864 Tl\n0.500000 0.707252 0.795529 Tl\n0.500000 0.292749 0.204471 Tl\n0.500000 0.207251 0.704471 Tl\n0.500000 0.792749 0.295529 Tl\n0.500000 0.606347 0.080136 Tl\n0.500000 0.393653 0.919865 Tl\n0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.306101 0.054633 I\n0.000000 0.591154 0.213850 I\n0.000000 0.806101 0.445367 I\n0.500000 0.058993 0.883497 I\n0.500000 0.941008 0.116503 I\n0.500000 0.558993 0.616503 I\n0.500000 0.441007 0.383497 I\n0.000000 0.908847 0.713850 I\n0.000000 0.091153 0.286150 I\n0.000000 0.408847 0.786151 I\n0.000000 0.193899 0.554633 I\n0.000000 0.693900 0.945367 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tl",
"Pb",
"I"
],
"chemical_system": "I-Pb-Tl",
"density": 6.764048106095185,
"density_atomic": 0.025085912962060804,
"volume": 876.9862206439188,
"volume_molar": 24.00606575135499,
"formula_full": "Tl8 Pb2 I12",
"formula_reduced": "Tl4PbI6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 55
},
{
"id": "jvasp-62191",
"created_at": "2022-09-04T14:35:42.956064Z",
"updated_at": "2022-09-04T14:35:42.956099Z",
"structure_string": "Cu4 As16 S12 Cl4\n1.0\n7.240151 -0.000000 0.000000\n0.000000 10.915253 0.000000\n0.000000 0.000000 11.090309\nCu As S Cl\n4 16 12 4\ndirect\n0.500000 0.301246 0.750000 Cu\n0.000000 0.698754 0.250000 Cu\n0.500000 0.698754 0.250000 Cu\n0.000000 0.301246 0.750000 Cu\n0.750000 0.250569 0.220523 As\n0.250000 0.749431 0.779477 As\n0.250000 0.250569 0.279477 As\n0.424646 0.637453 0.943177 As\n0.924646 0.362547 0.056823 As\n0.075354 0.362547 0.443177 As\n0.575354 0.637453 0.556823 As\n0.750000 0.749431 0.720523 As\n0.075354 0.637453 0.943177 As\n0.924646 0.637453 0.556823 As\n0.424646 0.362547 0.443177 As\n0.750000 0.064716 0.944760 As\n0.250000 0.935283 0.055240 As\n0.750000 0.935283 0.444760 As\n0.250000 0.064716 0.555240 As\n0.575354 0.362547 0.056823 As\n0.492098 0.796649 0.070539 S\n0.992098 0.203351 0.929461 S\n0.007902 0.203351 0.570539 S\n0.507902 0.796649 0.429461 S\n0.507902 0.203351 0.929461 S\n0.007902 0.796649 0.070539 S\n0.750000 0.055293 0.149739 S\n0.492098 0.203351 0.570539 S\n0.250000 0.944707 0.850262 S\n0.750000 0.944707 0.649739 S\n0.250000 0.055293 0.350261 S\n0.992098 0.796649 0.429461 S\n0.750000 0.554668 0.236733 Cl\n0.750000 0.445332 0.736733 Cl\n0.250000 0.554668 0.263267 Cl\n0.250000 0.445332 0.763267 Cl\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cu",
"As",
"S",
"Cl"
],
"chemical_system": "As-Cl-Cu-S",
"density": 3.7504576465228223,
"density_atomic": 0.04107498596150814,
"volume": 876.4458260250175,
"volume_molar": 14.661333702325352,
"formula_full": "Cu4 As16 S12 Cl4",
"formula_reduced": "CuAs4S3Cl",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 1.897545724166667,
"spacegroup": 57
},
{
"id": "jvasp-95085",
"created_at": "2022-09-04T14:36:03.075010Z",
"updated_at": "2022-09-04T14:36:03.075038Z",
"structure_string": "K8 Bi4 Mo4 P4 O32\n1.0\n6.773372 0.000000 2.048018\n1.926686 10.564166 5.852640\n-0.001508 -0.031701 12.229722\nK Bi Mo P O\n8 4 4 4 32\ndirect\n0.121981 0.764915 0.424278 K\n0.621981 0.924278 0.264914 K\n0.811173 0.575722 0.235086 K\n0.878018 0.235086 0.575722 K\n0.188826 0.424278 0.764914 K\n0.311174 0.735086 0.075722 K\n0.378018 0.075722 0.735086 K\n0.688826 0.264914 0.924278 K\n0.250000 0.827826 0.672174 Bi\n0.750000 0.672175 0.827826 Bi\n0.250000 0.327826 0.172174 Bi\n0.750000 0.172174 0.327826 Bi\n0.168801 0.081199 0.081199 Mo\n0.331199 0.418802 0.418801 Mo\n0.831199 0.918802 0.918801 Mo\n0.668801 0.581199 0.581199 Mo\n0.250000 0.071827 0.428173 P\n0.750000 0.928174 0.571826 P\n0.250000 0.571827 0.928173 P\n0.750000 0.428174 0.071827 P\n0.430357 0.138555 0.338435 O\n0.413046 0.661943 0.601939 O\n0.661604 0.418826 0.643799 O\n0.160174 0.561347 0.063209 O\n0.161604 0.143800 0.918825 O\n0.676928 0.838057 0.898060 O\n0.715269 0.063210 0.561346 O\n0.913046 0.101940 0.161943 O\n0.724230 0.081175 0.856201 O\n0.215270 0.061346 0.563210 O\n0.086954 0.898061 0.838057 O\n0.823071 0.601940 0.661943 O\n0.338396 0.581175 0.356200 O\n0.660174 0.563210 0.061346 O\n0.339826 0.436791 0.938653 O\n0.907347 0.361445 0.161565 O\n0.069643 0.161565 0.361445 O\n0.323071 0.161943 0.101939 O\n0.775769 0.643800 0.418825 O\n0.224231 0.356201 0.581174 O\n0.275770 0.918826 0.143799 O\n0.176929 0.398061 0.338057 O\n0.784730 0.938654 0.436790 O\n0.569643 0.861446 0.661565 O\n0.839825 0.438654 0.936790 O\n0.284730 0.936791 0.438653 O\n0.407347 0.661565 0.861445 O\n0.092653 0.638555 0.838435 O\n0.586954 0.338057 0.398060 O\n0.592653 0.338435 0.138555 O\n0.838396 0.856201 0.081174 O\n0.930357 0.838435 0.638555 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Bi",
"Mo",
"P",
"O"
],
"chemical_system": "Bi-K-Mo-O-P",
"density": 4.109066003309152,
"density_atomic": 0.059342960875996185,
"volume": 876.2623103464599,
"volume_molar": 10.148028799209973,
"formula_full": "K8 Bi4 Mo4 P4 O32",
"formula_reduced": "K2BiMoPO8",
"formula_anonymous": "ABCD2E8",
"energy_above_hull": 2.4097145923076924,
"spacegroup": 73
},
{
"id": "jvasp-23296",
"created_at": "2022-09-04T14:37:49.608916Z",
"updated_at": "2022-09-04T14:37:49.608941Z",
"structure_string": "Ca12 Cr8 Si12 O48\n1.0\n9.843677 -0.000000 -3.480265\n-4.921838 8.524874 -3.480265\n0.000000 0.000000 10.440795\nCa Cr Si O\n12 8 12 48\ndirect\n0.375000 0.750000 0.124999 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.750000 0.624999 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.625000 0.875000 0.749999 Ca\n0.875000 0.625000 0.249999 Ca\n0.250000 0.875000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.500000 0.000000 -0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n-0.000000 0.500000 -0.000000 Cr\n-0.000000 -0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.500000 0.500000 -0.000001 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.125000 0.875000 Si\n0.750000 0.875000 0.124999 Si\n0.375000 0.250000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.875000 0.249999 Si\n0.875000 0.250000 0.125000 Si\n0.625000 0.750000 0.374999 Si\n0.750000 0.375000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.508534 0.394221 0.807390 O\n0.491466 0.385685 0.298854 O\n0.692610 0.086831 0.701146 O\n0.086831 0.701145 0.692610 O\n0.991466 0.798854 0.885685 O\n0.807390 0.508534 0.394221 O\n0.413169 0.105779 0.614315 O\n0.885685 0.991465 0.798854 O\n0.298854 0.491465 0.385685 O\n0.394221 0.086831 0.885686 O\n0.385685 0.586831 0.894221 O\n0.491465 0.605779 0.192610 O\n0.114314 0.008534 0.201146 O\n0.586831 0.894221 0.385685 O\n0.192610 0.491465 0.605779 O\n0.008534 0.201146 0.114314 O\n0.913169 0.298854 0.307389 O\n0.894221 0.008534 0.307390 O\n0.307389 0.913168 0.298854 O\n0.192610 0.201146 0.586831 O\n0.605779 0.192610 0.491465 O\n0.586831 0.192610 0.201146 O\n0.201146 0.114314 0.008534 O\n0.201146 0.586831 0.192610 O\n0.114314 0.605779 0.913169 O\n0.008534 0.307390 0.894221 O\n0.894221 0.385685 0.586831 O\n0.105779 0.991465 0.692610 O\n0.605779 0.913168 0.114314 O\n0.913169 0.114314 0.605779 O\n0.086831 0.885685 0.394221 O\n0.508534 0.614314 0.701145 O\n0.614314 0.701145 0.508534 O\n0.692610 0.105779 0.991466 O\n0.701146 0.692610 0.086831 O\n0.807390 0.798854 0.413168 O\n0.394221 0.807389 0.508534 O\n0.105779 0.614314 0.413168 O\n0.413168 0.807389 0.798854 O\n0.798854 0.413168 0.807390 O\n0.885686 0.394221 0.086831 O\n0.991466 0.692610 0.105778 O\n0.701146 0.508534 0.614314 O\n0.298854 0.307390 0.913169 O\n0.307389 0.894221 0.008534 O\n0.385686 0.298854 0.491465 O\n0.798854 0.885685 0.991465 O\n0.614314 0.413168 0.105779 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"Si",
"O"
],
"chemical_system": "Ca-Cr-O-Si",
"density": 3.7941370894679016,
"density_atomic": 0.0913084761328316,
"volume": 876.1508612148939,
"volume_molar": 6.595379766539144,
"formula_full": "Ca12 Cr8 Si12 O48",
"formula_reduced": "Ca3Cr2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.805585193,
"spacegroup": 230
},
{
"id": "jvasp-29612",
"created_at": "2022-09-04T14:38:02.158799Z",
"updated_at": "2022-09-04T14:38:02.158826Z",
"structure_string": "Cd8 I16\n1.0\n4.286555 -0.000000 0.000000\n-2.143277 3.712265 -0.000000\n0.000000 0.000000 55.049250\nCd I\n8 16\ndirect\n0.333333 0.666668 0.531262 Cd\n0.666666 0.333333 0.906326 Cd\n0.333333 0.666668 0.781273 Cd\n0.666666 0.333333 0.031141 Cd\n0.666666 0.333333 0.406302 Cd\n0.000000 0.000000 0.156051 Cd\n0.666666 0.333333 0.656287 Cd\n0.333333 0.666668 0.281414 Cd\n0.666666 0.333333 0.312894 I\n0.000000 0.000000 0.874808 I\n0.333333 0.666668 0.937808 I\n0.333333 0.666668 0.437785 I\n0.000000 0.000000 0.624766 I\n0.666666 0.333333 0.562749 I\n0.333333 0.666668 0.187536 I\n0.000000 0.000000 0.249919 I\n0.333333 0.666668 0.062644 I\n0.000000 0.000000 0.374790 I\n0.000000 0.000000 0.499746 I\n0.666666 0.333333 0.124558 I\n0.333333 0.666668 0.687773 I\n0.000000 0.000000 -0.000350 I\n0.666666 0.333333 0.812763 I\n0.000000 0.000000 0.749754 I\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.55369843512724,
"density_atomic": 0.027397596422373313,
"volume": 875.9892521229059,
"volume_molar": 21.980544085546953,
"formula_full": "Cd8 I16",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0002133333333333,
"spacegroup": 156
},
{
"id": "jvasp-88834",
"created_at": "2022-09-04T14:35:50.908306Z",
"updated_at": "2022-09-04T14:35:50.908332Z",
"structure_string": "Na12 Sb4 Te12\n1.0\n9.568210 0.000000 -0.000000\n0.000000 9.568210 0.000000\n-0.000000 -0.000000 9.568210\nNa Sb Te\n12 4 12\ndirect\n0.586874 0.913126 0.086874 Na\n0.182274 0.182274 0.182274 Na\n0.317726 0.817726 0.682274 Na\n0.682274 0.317726 0.817726 Na\n0.913126 0.086874 0.586874 Na\n0.086874 0.586874 0.913126 Na\n0.413126 0.413126 0.413126 Na\n0.328791 0.171209 0.828791 Na\n0.171209 0.828791 0.328791 Na\n0.828791 0.328791 0.171209 Na\n0.671209 0.671209 0.671209 Na\n0.817726 0.682274 0.317726 Na\n0.541182 0.041182 0.458818 Sb\n0.958818 0.958818 0.958818 Sb\n0.458818 0.541182 0.041182 Sb\n0.041182 0.458818 0.541182 Sb\n0.257171 0.120997 0.503952 Te\n0.742829 0.620997 0.996047 Te\n0.379003 0.496047 0.757171 Te\n0.996047 0.742829 0.620997 Te\n0.496047 0.757171 0.379003 Te\n0.120997 0.503952 0.257171 Te\n0.503952 0.257171 0.120997 Te\n0.620997 0.996047 0.742829 Te\n0.879003 0.003953 0.242829 Te\n0.003953 0.242829 0.879003 Te\n0.242829 0.879003 0.003953 Te\n0.757171 0.379003 0.496047 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Sb",
"Te"
],
"chemical_system": "Na-Sb-Te",
"density": 4.348831781419618,
"density_atomic": 0.03196435429929059,
"volume": 875.9757740709757,
"volume_molar": 18.840176477876337,
"formula_full": "Na12 Sb4 Te12",
"formula_reduced": "Na3SbTe3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.2652637714285716,
"spacegroup": 198
},
{
"id": "jvasp-29607",
"created_at": "2022-09-04T14:38:30.270617Z",
"updated_at": "2022-09-04T14:38:30.270640Z",
"structure_string": "Cd8 I16\n1.0\n4.286524 0.000000 0.000000\n-2.143262 3.712239 -0.000000\n-0.000000 0.000000 55.033429\nCd I\n8 16\ndirect\n0.666667 0.333333 0.906223 Cd\n0.666667 0.333333 0.781266 Cd\n0.666667 0.333333 0.531238 Cd\n0.666667 0.333333 0.156236 Cd\n0.333333 0.666667 0.031238 Cd\n0.333333 0.666667 0.406223 Cd\n0.333333 0.666667 0.656236 Cd\n0.333333 0.666667 0.281266 Cd\n0.666667 0.333333 0.249766 I\n0.666667 0.333333 0.374730 I\n0.000000 0.000000 0.812778 I\n0.333333 0.666667 0.874730 I\n0.000000 0.000000 0.062765 I\n0.666667 0.333333 -0.000255 I\n0.666667 0.333333 0.624743 I\n0.333333 0.666667 0.124743 I\n0.000000 0.000000 0.312778 I\n0.000000 0.000000 0.187761 I\n0.000000 0.000000 0.562765 I\n0.000000 0.000000 0.437751 I\n0.333333 0.666667 0.499745 I\n0.333333 0.666667 0.749766 I\n0.000000 0.000000 0.937751 I\n0.000000 0.000000 0.687761 I\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.555374095823773,
"density_atomic": 0.027405862819269128,
"volume": 875.725028555771,
"volume_molar": 21.973914120907803,
"formula_full": "Cd8 I16",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.00016,
"spacegroup": 186
},
{
"id": "jvasp-29675",
"created_at": "2022-09-04T14:37:05.632587Z",
"updated_at": "2022-09-04T14:37:05.632609Z",
"structure_string": "Cd8 I16\n1.0\n4.286956 -0.000000 -0.000000\n-2.143478 3.712612 0.000000\n-0.000000 -0.000000 55.019413\nCd I\n8 16\ndirect\n0.000000 0.000000 0.156346 Cd\n0.333333 0.666667 0.281312 Cd\n0.333333 0.666667 0.031358 Cd\n0.000000 0.000000 0.781282 Cd\n0.000000 0.000000 0.656341 Cd\n0.000000 0.000000 0.406301 Cd\n0.333333 0.666667 0.906399 Cd\n0.666667 0.333333 0.531303 Cd\n0.333333 0.666667 0.499781 I\n0.000000 0.000000 0.874886 I\n0.333333 0.666667 0.124848 I\n0.333333 0.666667 0.374798 I\n0.000000 0.000000 -0.000143 I\n0.666667 0.333333 0.937911 I\n0.666667 0.333333 0.312834 I\n0.666667 0.333333 0.437809 I\n0.000000 0.000000 0.562809 I\n0.666667 0.333333 0.812810 I\n0.000000 0.000000 0.249815 I\n0.333333 0.666667 0.749780 I\n0.666667 0.333333 0.187868 I\n0.333333 0.666667 0.624820 I\n0.666667 0.333333 0.687847 I\n0.666667 0.333333 0.062883 I\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.555671120324338,
"density_atomic": 0.02740732810541837,
"volume": 875.6782094076237,
"volume_molar": 21.972739322989447,
"formula_full": "Cd8 I16",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0001433333333333,
"spacegroup": 156
}
]
}