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=92",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=90",
"results": [
{
"id": "jvasp-88664",
"created_at": "2022-09-04T14:36:15.319121Z",
"updated_at": "2022-09-04T14:36:15.319149Z",
"structure_string": "Nb4 Te16 Ir4\n1.0\n3.832548 0.000000 0.000000\n0.000000 12.700814 0.000000\n0.000000 0.000000 13.378086\nNb Te Ir\n4 16 4\ndirect\n0.000000 0.054592 0.004691 Nb\n0.500000 0.945407 0.504691 Nb\n0.000000 0.270424 0.491665 Nb\n0.500000 0.729575 0.991666 Nb\n0.500000 0.150511 0.607893 Te\n0.000000 0.849489 0.107893 Te\n0.500000 0.323580 0.348366 Te\n0.000000 0.676420 0.848366 Te\n0.500000 0.435641 0.895450 Te\n0.000000 0.564359 0.395449 Te\n0.500000 0.585922 0.137895 Te\n0.000000 0.414078 0.637895 Te\n0.500000 0.654296 0.596205 Te\n0.500000 0.806248 0.354532 Te\n0.000000 0.892228 0.647867 Te\n0.000000 0.193752 0.854532 Te\n0.500000 0.934263 0.891206 Te\n0.000000 0.065736 0.391206 Te\n0.000000 0.345704 0.096205 Te\n0.500000 0.107772 0.147867 Te\n0.500000 0.246659 0.992489 Ir\n0.000000 0.753340 0.492489 Ir\n0.500000 0.465415 0.499945 Ir\n0.000000 0.534585 0.999945 Ir\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nb",
"Te",
"Ir"
],
"chemical_system": "Ir-Nb-Te",
"density": 8.114259533554598,
"density_atomic": 0.03685514290563617,
"volume": 651.1981261733144,
"volume_molar": 16.34002824359975,
"formula_full": "Nb4 Te16 Ir4",
"formula_reduced": "NbTe4Ir",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.4816419277777784,
"spacegroup": 31
},
{
"id": "jvasp-112194",
"created_at": "2022-09-04T14:38:44.152619Z",
"updated_at": "2022-09-04T14:38:44.152646Z",
"structure_string": "H28 C42\n1.0\n6.701431 -0.022408 -1.823377\n-0.924837 8.273341 -0.190036\n-0.012935 -0.170394 11.760911\nH C\n28 42\ndirect\n0.361665 0.054531 0.932132 H\n0.890842 0.140972 0.915095 H\n0.109157 0.859028 0.084904 H\n0.211571 0.129391 0.064261 H\n0.788428 0.870609 0.935738 H\n0.702379 0.698263 0.748284 H\n0.068807 0.492362 0.287225 H\n0.931192 0.507638 0.712775 H\n0.582173 0.422551 0.322458 H\n0.417826 0.577449 0.677541 H\n0.687890 0.522926 0.533353 H\n0.312109 0.477074 0.466646 H\n0.933665 0.772391 0.597725 H\n0.066333 0.227609 0.402274 H\n0.297619 0.301737 0.251715 H\n0.930718 0.083724 0.551394 H\n0.069280 0.916276 0.448605 H\n0.638334 0.945469 0.067868 H\n0.270247 0.818605 0.786009 H\n0.395328 0.822718 0.605790 H\n0.604670 0.177282 0.394209 H\n0.729752 0.181395 0.213991 H\n0.381791 0.936712 0.423484 H\n0.705470 0.299724 0.721875 H\n0.294529 0.700277 0.278124 H\n0.038308 0.184986 0.761416 H\n0.961691 0.815014 0.238584 H\n0.618208 0.063288 0.576515 H\n0.312370 0.468172 0.649515 C\n0.710258 0.537991 0.141906 C\n0.687629 0.531828 0.350484 C\n0.601956 0.330359 0.930100 C\n0.398043 0.669641 0.069900 C\n0.471950 0.446242 0.945435 C\n0.528048 0.553758 0.054564 C\n0.289741 0.462009 0.858093 C\n0.154996 0.565880 0.881093 C\n0.892265 0.787555 0.921427 C\n0.969102 0.581271 0.795545 C\n0.030897 0.418729 0.204455 C\n0.841788 0.687528 0.814960 C\n0.158210 0.312473 0.185039 C\n0.107734 0.212445 0.078572 C\n0.070704 0.780235 0.004466 C\n0.929295 0.219765 0.995533 C\n0.747576 0.588748 0.469128 C\n0.845002 0.434120 0.118906 C\n0.252422 0.411252 0.530871 C\n0.437018 0.925673 0.671018 C\n0.115007 0.272354 0.494834 C\n0.538919 0.194098 0.836635 C\n0.461079 0.805903 0.163364 C\n0.418043 0.056509 0.854039 C\n0.581956 0.943491 0.145961 C\n0.366333 0.923479 0.771641 C\n0.633665 0.076521 0.228359 C\n0.208840 0.670252 0.988523 C\n0.562981 0.074327 0.328981 C\n0.884991 0.727646 0.505166 C\n0.560470 0.060946 0.653966 C\n0.610675 0.193885 0.735996 C\n0.389323 0.806115 0.264003 C\n0.238073 0.387196 0.734330 C\n0.761926 0.612804 0.265669 C\n0.098775 0.248915 0.696919 C\n0.901224 0.751085 0.303080 C\n0.038410 0.191915 0.578531 C\n0.961588 0.808085 0.421468 C\n0.439528 0.939054 0.346033 C\n0.791158 0.329748 0.011477 C\n",
"nsites": 70,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 1.3584635530489,
"density_atomic": 0.10750713620824724,
"volume": 651.1195672109259,
"volume_molar": 5.601619550477823,
"formula_full": "H28 C42",
"formula_reduced": "H2C3",
"formula_anonymous": "A2B3",
"energy_above_hull": 4.960606,
"spacegroup": 2
},
{
"id": "jvasp-31972",
"created_at": "2022-09-04T14:38:11.986190Z",
"updated_at": "2022-09-04T14:38:11.986211Z",
"structure_string": "Te2 W2 Cl18\n1.0\n6.286796 -0.023820 1.789408\n-0.530034 9.048592 2.702767\n0.021768 0.095490 11.484408\nTe W Cl\n2 2 18\ndirect\n0.129508 0.663999 0.164493 Te\n0.870493 0.336001 0.835508 Te\n0.568893 0.261825 0.291246 W\n0.431108 0.738174 0.708754 W\n0.284899 0.954518 0.720979 Cl\n0.089889 0.606500 0.828244 Cl\n0.312073 0.877165 0.162952 Cl\n0.499413 0.694818 0.909445 Cl\n0.715103 0.045482 0.279021 Cl\n0.108914 0.199068 0.937080 Cl\n0.687928 0.122835 0.837049 Cl\n0.891087 0.800932 0.062920 Cl\n0.500589 0.305182 0.090555 Cl\n0.348560 0.752629 0.525245 Cl\n0.907799 0.634618 0.369142 Cl\n0.092203 0.365382 0.630858 Cl\n0.234582 0.150394 0.391644 Cl\n0.651442 0.247371 0.474755 Cl\n0.569214 0.499136 0.703771 Cl\n0.910112 0.393500 0.171756 Cl\n0.430788 0.500863 0.296229 Cl\n0.765420 0.849606 0.608357 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Te",
"W",
"Cl"
],
"chemical_system": "Cl-Te-W",
"density": 3.2161021050251652,
"density_atomic": 0.03378909932619683,
"volume": 651.0975562744079,
"volume_molar": 17.822732419893207,
"formula_full": "Te2 W2 Cl18",
"formula_reduced": "TeWCl9",
"formula_anonymous": "ABC9",
"energy_above_hull": 1.0042531249242426,
"spacegroup": 2
},
{
"id": "jvasp-97712",
"created_at": "2022-09-04T14:35:59.289940Z",
"updated_at": "2022-09-04T14:35:59.289967Z",
"structure_string": "Rb4 Cd2 P4 Se12\n1.0\n6.742601 -0.081175 0.000000\n-1.224224 7.614625 0.000000\n0.000000 0.000000 12.690306\nRb Cd P Se\n4 2 4 12\ndirect\n0.747660 0.018091 0.814554 Rb\n0.752341 0.481911 0.314554 Rb\n0.252341 0.981911 0.185447 Rb\n0.247660 0.518091 0.685447 Rb\n0.500000 0.500001 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.520007 0.871149 0.458200 P\n0.979994 0.628853 0.958200 P\n0.020007 0.371149 0.041800 P\n0.479993 0.128852 0.541800 P\n0.203428 0.450959 0.184218 Se\n0.688773 0.728130 0.569929 Se\n0.188772 0.228129 0.930072 Se\n0.311228 0.271872 0.430072 Se\n0.793177 0.263960 0.569523 Se\n0.706823 0.236041 0.069523 Se\n0.206824 0.736041 0.430477 Se\n0.293178 0.763960 0.930478 Se\n0.703428 0.950959 0.315782 Se\n0.796573 0.549043 0.815782 Se\n0.296573 0.049042 0.684218 Se\n0.811228 0.771872 0.069928 Se\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Rb",
"Cd",
"P",
"Se"
],
"chemical_system": "Cd-P-Rb-Se",
"density": 4.182972774180462,
"density_atomic": 0.0338310926263946,
"volume": 650.2893726475706,
"volume_molar": 17.80060971279893,
"formula_full": "Rb4 Cd2 P4 Se12",
"formula_reduced": "Rb2Cd(PSe3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 1.1009382681818185,
"spacegroup": 14
},
{
"id": "jvasp-98353",
"created_at": "2022-09-04T14:36:19.005321Z",
"updated_at": "2022-09-04T14:36:19.005346Z",
"structure_string": "Ba4 Al16 O28\n1.0\n12.884504 0.000000 0.000000\n0.000000 10.304490 0.000000\n0.000000 0.000000 4.897320\nBa Al O\n4 16 28\ndirect\n0.000000 0.743184 0.988279 Ba\n0.000000 0.243184 0.011721 Ba\n0.500000 0.421405 0.511717 Ba\n0.500000 0.921405 0.488283 Ba\n0.117841 0.490606 0.450792 Al\n0.882159 0.490606 0.450792 Al\n0.882159 0.990606 0.549208 Al\n0.382158 0.173986 0.950797 Al\n0.617841 0.173986 0.950797 Al\n0.617841 0.673986 0.049203 Al\n0.382158 0.673986 0.049203 Al\n0.117841 0.990606 0.549208 Al\n0.751735 0.238973 0.446944 Al\n0.751735 0.738973 0.553056 Al\n0.248265 0.738973 0.553056 Al\n0.251736 0.425617 0.946944 Al\n0.748264 0.425617 0.946944 Al\n0.748264 0.925617 0.053056 Al\n0.251736 0.925617 0.053056 Al\n0.248265 0.238973 0.446944 Al\n0.364900 0.190115 0.595445 O\n0.368298 0.011071 0.043551 O\n0.631702 0.011071 0.043551 O\n0.631702 0.511071 0.956449 O\n0.368298 0.511071 0.956449 O\n0.131700 0.153525 0.456455 O\n0.868300 0.653525 0.543545 O\n0.868300 0.153525 0.456455 O\n0.277970 0.769206 0.904677 O\n0.722030 0.769206 0.904677 O\n0.635100 0.190115 0.595445 O\n0.131700 0.653525 0.543545 O\n0.635100 0.690115 0.404555 O\n0.500000 0.245328 0.040424 O\n0.222029 0.395382 0.595323 O\n0.777971 0.395382 0.595323 O\n0.777971 0.895383 0.404678 O\n0.222029 0.895383 0.404678 O\n0.135098 0.474476 0.095439 O\n0.864901 0.474476 0.095439 O\n0.864901 0.974476 0.904561 O\n0.135098 0.974476 0.904561 O\n0.722030 0.269206 0.095323 O\n0.500000 0.745328 0.959576 O\n0.000000 0.419254 0.540416 O\n0.000000 0.919254 0.459584 O\n0.364900 0.690115 0.404555 O\n0.277970 0.269206 0.095323 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.649449562423462,
"density_atomic": 0.07382246592471858,
"volume": 650.2085699622744,
"volume_molar": 8.157599024314843,
"formula_full": "Ba4 Al16 O28",
"formula_reduced": "BaAl4O7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 2.102867639166667,
"spacegroup": 62
},
{
"id": "jvasp-98361",
"created_at": "2022-09-04T14:35:51.947563Z",
"updated_at": "2022-09-04T14:35:51.947585Z",
"structure_string": "Tm8 Zn4 S16\n1.0\n6.287939 -0.000000 0.000000\n-0.000000 7.756051 0.000000\n0.000000 0.000000 13.327122\nTm Zn S\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.995938 0.750000 0.734338 Tm\n0.495938 0.250000 0.765662 Tm\n0.004062 0.250000 0.265662 Tm\n0.504062 0.750000 0.234338 Tm\n0.500000 0.000000 0.500000 Tm\n0.411761 0.750000 0.907802 Zn\n0.911761 0.250000 0.592198 Zn\n0.588239 0.250000 0.092198 Zn\n0.088239 0.750000 0.407802 Zn\n0.723569 0.750000 0.409927 S\n0.223569 0.250000 0.090073 S\n0.241242 0.510110 0.831100 S\n0.245453 0.750000 0.571675 S\n0.745453 0.250000 0.928325 S\n0.754548 0.250000 0.428325 S\n0.254547 0.750000 0.071675 S\n0.741242 0.010110 0.668899 S\n0.241242 0.989890 0.831100 S\n0.258758 0.510110 0.331101 S\n0.758758 0.489890 0.168899 S\n0.258758 0.989890 0.331101 S\n0.758758 0.010110 0.168899 S\n0.741242 0.489890 0.668899 S\n0.776432 0.750000 0.909927 S\n0.276431 0.250000 0.590073 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tm",
"Zn",
"S"
],
"chemical_system": "S-Tm-Zn",
"density": 5.4319727606054435,
"density_atomic": 0.043079701154642054,
"volume": 649.958083494803,
"volume_molar": 13.9790680960912,
"formula_full": "Tm8 Zn4 S16",
"formula_reduced": "Tm2ZnS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.1551612714285713,
"spacegroup": 62
},
{
"id": "jvasp-97453",
"created_at": "2022-09-04T14:35:42.164106Z",
"updated_at": "2022-09-04T14:35:42.164132Z",
"structure_string": "Rb6 Si10 O23\n1.0\n9.573685 0.000000 0.000000\n-4.786842 8.291054 -0.000000\n0.000000 -0.000000 8.188238\nRb Si O\n6 10 23\ndirect\n0.252911 -0.000000 0.500000 Rb\n0.747088 0.747088 0.500000 Rb\n-0.000000 0.241230 0.000000 Rb\n0.241230 -0.000000 0.000000 Rb\n0.758770 0.758770 0.000000 Rb\n-0.000000 0.252911 0.500000 Rb\n0.333333 0.666667 0.802091 Si\n0.604517 -0.000000 0.698867 Si\n0.604517 -0.000000 0.301133 Si\n0.395482 0.395482 0.698867 Si\n-0.000000 0.604517 0.698867 Si\n0.395482 0.395482 0.301133 Si\n0.333333 0.666667 0.197909 Si\n0.666667 0.333333 0.197909 Si\n-0.000000 0.604517 0.301133 Si\n0.666667 0.333333 0.802091 Si\n0.567332 0.149621 0.264210 O\n0.248848 0.248848 0.786462 O\n0.567332 0.149621 0.735790 O\n0.432668 0.582289 0.735790 O\n-0.000000 0.626608 0.500000 O\n0.417711 0.850379 0.735790 O\n-0.000000 0.751151 0.213538 O\n0.626608 -0.000000 0.500000 O\n0.751151 -0.000000 0.213538 O\n0.417711 0.850379 0.264210 O\n0.373392 0.373392 0.500000 O\n0.850379 0.417711 0.735790 O\n0.850379 0.417711 0.264210 O\n0.582289 0.432668 0.264210 O\n0.582289 0.432668 0.735790 O\n0.751151 -0.000000 0.786462 O\n0.149621 0.567332 0.735790 O\n0.432668 0.582289 0.264210 O\n-0.000000 0.751151 0.786462 O\n0.248848 0.248848 0.213538 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.149621 0.567332 0.264210 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Rb",
"Si",
"O"
],
"chemical_system": "O-Rb-Si",
"density": 2.9678661565164903,
"density_atomic": 0.06000470043806736,
"volume": 649.9490825765068,
"volume_molar": 10.036115031047661,
"formula_full": "Rb6 Si10 O23",
"formula_reduced": "Rb6Si10O23",
"formula_anonymous": "A6B10C23",
"energy_above_hull": 2.628361448717948,
"spacegroup": 189
},
{
"id": "jvasp-97598",
"created_at": "2022-09-04T14:36:19.388423Z",
"updated_at": "2022-09-04T14:36:19.388447Z",
"structure_string": "Ca4 Mo20 O32\n1.0\n7.117117 0.000000 -2.601842\n0.000000 9.111452 0.000000\n-0.010052 0.000000 10.024170\nCa Mo O\n4 20 32\ndirect\n0.266444 0.504119 0.523883 Ca\n0.733556 0.004119 0.976117 Ca\n0.733556 0.495881 0.476117 Ca\n0.266444 0.995881 0.023884 Ca\n0.000006 0.622843 0.086820 Mo\n0.383435 0.614833 0.181566 Mo\n0.188469 0.134258 0.699113 Mo\n0.188469 0.365742 0.199112 Mo\n0.811531 0.865742 0.300888 Mo\n0.175962 0.627376 0.886658 Mo\n0.824039 0.372624 0.113343 Mo\n0.824039 0.127376 0.613343 Mo\n0.811531 0.634258 0.800888 Mo\n0.616565 0.114833 0.318434 Mo\n0.616567 0.385167 0.818434 Mo\n0.383435 0.885167 0.681566 Mo\n0.609938 0.614830 0.984213 Mo\n0.390063 0.114829 0.515787 Mo\n0.390063 0.385171 0.015787 Mo\n0.609938 0.885170 0.484213 Mo\n0.000006 0.877157 0.586820 Mo\n-0.000006 0.377156 0.913180 Mo\n0.175962 0.872623 0.386657 Mo\n-0.000006 0.122843 0.413180 Mo\n0.007689 0.720363 0.438119 O\n0.007689 0.779637 0.938118 O\n0.992311 0.220364 0.061881 O\n0.992313 0.279636 0.561882 O\n0.382068 0.501789 0.830635 O\n0.599903 0.508322 0.657061 O\n0.617932 0.001788 0.669365 O\n0.617932 0.498212 0.169365 O\n0.382068 -0.001789 0.330635 O\n0.607426 0.734273 0.331936 O\n0.392576 0.234273 0.168065 O\n0.392576 0.265726 0.668065 O\n0.607426 0.765726 0.831935 O\n0.206313 0.748708 0.719405 O\n0.793687 0.248709 0.780596 O\n0.793687 0.251291 0.280595 O\n0.206313 0.751292 0.219404 O\n0.599903 -0.008322 0.157062 O\n0.799980 0.746131 0.617936 O\n0.200022 0.253869 0.382065 O\n0.799979 0.753869 0.117935 O\n0.399818 0.751514 0.521319 O\n0.600183 0.251513 0.978682 O\n0.600183 0.248486 0.478681 O\n0.399818 0.748486 0.021319 O\n0.984953 0.499527 0.735180 O\n0.015049 -0.000473 0.764821 O\n0.015048 0.500472 0.264821 O\n0.984953 0.000473 0.235180 O\n0.400097 0.008323 0.842939 O\n0.200022 0.246132 0.882066 O\n0.400097 0.491678 0.342939 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Mo",
"O"
],
"chemical_system": "Ca-Mo-O",
"density": 6.62142069818437,
"density_atomic": 0.08618012984358298,
"volume": 649.8017594269127,
"volume_molar": 6.987852966722366,
"formula_full": "Ca4 Mo20 O32",
"formula_reduced": "CaMo5O8",
"formula_anonymous": "AB5C8",
"energy_above_hull": 4.15152628,
"spacegroup": 14
},
{
"id": "jvasp-97446",
"created_at": "2022-09-04T14:36:10.762021Z",
"updated_at": "2022-09-04T14:36:10.762047Z",
"structure_string": "Si6 Ag18 O21\n1.0\n7.903286 0.025612 1.781428\n1.784183 7.699303 1.781428\n-0.061802 -0.049281 10.661588\nSi Ag O\n6 18 21\ndirect\n0.894917 0.894916 0.126490 Si\n0.105083 0.105083 0.873510 Si\n0.800950 0.800949 0.611960 Si\n0.344677 0.344676 0.875782 Si\n0.199050 0.199050 0.388041 Si\n0.655324 0.655323 0.124218 Si\n0.995250 0.636478 0.866479 Ag\n0.147272 0.840824 0.341642 Ag\n0.450593 0.098911 0.627180 Ag\n0.276211 0.559128 0.144689 Ag\n0.461310 0.461310 0.370259 Ag\n0.004751 0.363521 0.133521 Ag\n0.723790 0.440871 0.855311 Ag\n0.901089 0.549407 0.372821 Ag\n0.840825 0.147271 0.341642 Ag\n0.363522 0.004751 0.133521 Ag\n0.852729 0.159175 0.658359 Ag\n0.559129 0.276211 0.144689 Ag\n0.098911 0.450592 0.627180 Ag\n0.440872 0.723789 0.855311 Ag\n0.636479 0.995249 0.866479 Ag\n0.549408 0.901088 0.372821 Ag\n0.159176 0.852728 0.658359 Ag\n0.538690 0.538690 0.629741 Ag\n0.000000 0.000000 0.000000 O\n0.248336 0.527370 0.931271 O\n0.026338 0.752696 0.214963 O\n0.373489 0.373489 0.715674 O\n0.210104 0.210104 0.935273 O\n0.754173 0.754172 0.774854 O\n0.702034 0.702033 0.540632 O\n0.789896 0.789895 0.064728 O\n0.261885 0.986913 0.435909 O\n0.752697 0.026338 0.214962 O\n0.297967 0.297966 0.459368 O\n0.973663 0.247303 0.785038 O\n0.472630 0.751664 0.068730 O\n0.013087 0.738115 0.564092 O\n0.751664 0.472630 0.068730 O\n0.626511 0.626511 0.284327 O\n0.527370 0.248336 0.931271 O\n0.245827 0.245827 0.225146 O\n0.738115 0.013087 0.564092 O\n0.247304 0.973662 0.785038 O\n0.986914 0.261885 0.435909 O\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-O-Si",
"density": 6.252427307020985,
"density_atomic": 0.06926803832997323,
"volume": 649.650272837709,
"volume_molar": 8.693967528446864,
"formula_full": "Si6 Ag18 O21",
"formula_reduced": "Si2Ag6O7",
"formula_anonymous": "A2B6C7",
"energy_above_hull": 1.698551684,
"spacegroup": 12
},
{
"id": "jvasp-59085",
"created_at": "2022-09-04T14:38:36.162002Z",
"updated_at": "2022-09-04T14:38:36.162029Z",
"structure_string": "Ba4 Pd4 Cl16\n1.0\n6.882565 0.000000 0.000000\n0.000000 7.487739 0.000000\n0.000000 0.000000 12.604766\nBa Pd Cl\n4 4 16\ndirect\n0.500000 0.750000 0.147849 Ba\n0.000000 0.250000 0.352152 Ba\n0.500000 0.250000 0.852152 Ba\n0.000000 0.750000 0.647849 Ba\n0.000000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.705245 0.891965 0.935357 Cl\n0.205244 0.108035 0.564644 Cl\n0.205244 0.608035 0.435357 Cl\n0.705245 0.391965 0.064644 Cl\n0.294756 0.108035 0.064644 Cl\n0.794756 0.891965 0.435357 Cl\n0.890484 0.967820 0.173837 Cl\n0.109517 0.032180 0.826164 Cl\n0.609517 0.467820 0.326164 Cl\n0.109517 0.532180 0.173837 Cl\n0.294756 0.608035 0.935357 Cl\n0.609517 0.967820 0.673837 Cl\n0.390484 0.532180 0.673837 Cl\n0.890484 0.467820 0.826164 Cl\n0.390484 0.032180 0.326164 Cl\n0.794756 0.391965 0.564644 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Pd",
"Cl"
],
"chemical_system": "Ba-Cl-Pd",
"density": 3.9424312342456025,
"density_atomic": 0.036946681318478725,
"volume": 649.5847297656069,
"volume_molar": 16.29954449247936,
"formula_full": "Ba4 Pd4 Cl16",
"formula_reduced": "BaPdCl4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0726779899999999,
"spacegroup": 60
},
{
"id": "jvasp-96764",
"created_at": "2022-09-04T14:36:33.060351Z",
"updated_at": "2022-09-04T14:36:33.060378Z",
"structure_string": "S14 N12 O16\n1.0\n4.834222 -0.000000 -0.000000\n-0.000000 11.589268 0.000000\n0.000000 -0.000000 11.589268\nS N O\n14 12 16\ndirect\n0.301804 0.766174 0.733826 S\n0.698196 0.266174 0.766174 S\n0.301804 0.233826 0.266174 S\n0.573659 0.000000 0.500000 S\n0.109435 0.280968 0.039381 S\n0.890565 0.039381 0.719032 S\n0.890565 0.960619 0.280968 S\n0.109435 0.719032 0.960619 S\n0.890565 0.780968 0.460619 S\n0.890565 0.219032 0.539381 S\n0.109435 0.460619 0.219032 S\n0.109435 0.539381 0.780968 S\n0.426340 0.500000 0.000000 S\n0.698196 0.733826 0.233826 S\n0.244044 0.639611 0.699141 N\n0.244044 0.199141 0.139610 N\n0.211357 0.418770 0.081230 N\n0.788643 0.081230 0.581230 N\n0.788643 0.918770 0.418770 N\n0.211357 0.581230 0.918770 N\n0.244044 0.360390 0.300859 N\n0.755956 0.300859 0.639611 N\n0.755956 0.699141 0.360390 N\n0.244044 0.800859 0.860390 N\n0.755956 0.860390 0.199141 N\n0.755956 0.139610 0.800859 N\n0.756906 0.932701 0.742484 O\n0.243093 0.432701 0.757516 O\n0.814724 0.548137 0.775047 O\n0.185275 0.775047 0.451864 O\n0.814724 0.724954 0.951864 O\n0.185275 0.951864 0.275046 O\n0.185275 0.048137 0.724954 O\n0.814724 0.275046 0.048137 O\n0.185275 0.224954 0.548137 O\n0.243093 0.257516 0.932701 O\n0.756906 0.242484 0.432701 O\n0.756906 0.757516 0.567299 O\n0.243093 0.742484 0.067299 O\n0.756906 0.067299 0.257516 O\n0.814724 0.451864 0.224954 O\n0.243093 0.567299 0.242484 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"S",
"N",
"O"
],
"chemical_system": "N-O-S",
"density": 2.2326219344837366,
"density_atomic": 0.0646860583227923,
"volume": 649.2898329098094,
"volume_molar": 9.309797066237506,
"formula_full": "S14 N12 O16",
"formula_reduced": "S7(N3O4)2",
"formula_anonymous": "A6B7C8",
"energy_above_hull": 3.8200194047619047,
"spacegroup": 113
},
{
"id": "jvasp-22856",
"created_at": "2022-09-04T14:37:32.173520Z",
"updated_at": "2022-09-04T14:37:32.173539Z",
"structure_string": "Be6 Cd8 Si6 Te2 O24\n1.0\n8.659008 -0.000000 -0.000000\n0.000000 8.659008 0.000000\n-0.000000 -0.000000 8.659008\nBe Cd Si Te O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.684066 0.684066 0.684066 Cd\n0.815934 0.184066 0.815934 Cd\n0.184066 0.815934 0.815934 Cd\n0.815934 0.815934 0.184066 Cd\n0.315934 0.315934 0.684066 Cd\n0.315934 0.684066 0.315934 Cd\n0.184066 0.184066 0.184066 Cd\n0.684066 0.315934 0.315934 Cd\n0.000000 0.500000 0.750000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.354126 0.645744 0.063707 O\n0.354256 0.063707 0.645874 O\n0.063707 0.354126 0.645744 O\n0.063707 0.645874 0.354256 O\n0.645744 0.936294 0.645874 O\n0.936294 0.645874 0.645744 O\n0.645744 0.063707 0.354126 O\n0.354256 0.936294 0.354126 O\n0.936294 0.354126 0.354256 O\n0.145744 0.854126 0.563707 O\n0.854256 0.145874 0.563707 O\n0.854126 0.436294 0.854256 O\n0.563707 0.145744 0.854126 O\n0.145874 0.563707 0.854256 O\n0.145874 0.436294 0.145744 O\n0.354126 0.354256 0.936294 O\n0.145744 0.145874 0.436294 O\n0.854256 0.854126 0.436294 O\n0.563707 0.854256 0.145874 O\n0.436294 0.854256 0.854126 O\n0.854126 0.563707 0.145744 O\n0.645874 0.354256 0.063707 O\n0.436294 0.145744 0.145874 O\n0.645874 0.645744 0.936294 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Be",
"Cd",
"Si",
"Te",
"O"
],
"chemical_system": "Be-Cd-O-Si-Te",
"density": 4.504211257072743,
"density_atomic": 0.07085221128115808,
"volume": 649.2387346594065,
"volume_molar": 8.499580536876602,
"formula_full": "Be6 Cd8 Si6 Te2 O24",
"formula_reduced": "Be3Cd4Si3TeO12",
"formula_anonymous": "AB3C3D4E12",
"energy_above_hull": 1.9551153420289855,
"spacegroup": 218
}
]
}