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=4469",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4467",
"results": [
{
"id": "jvasp-117042",
"created_at": "2022-09-04T14:38:48.177924Z",
"updated_at": "2022-09-04T14:38:48.177946Z",
"structure_string": "Hf4 Cr4 Cu4 S16\n1.0\n6.031273 0.004852 -0.013333\n-0.016587 7.102939 -1.064425\n0.009222 -1.703453 12.434205\nHf Cr Cu S\n4 4 4 16\ndirect\n0.004345 0.520053 0.751736 Hf\n0.498751 0.250149 0.249396 Hf\n0.497182 0.749575 0.249142 Hf\n0.502799 0.233363 0.750223 Hf\n0.997448 -0.001024 0.248907 Cr\n-0.000319 -0.001179 0.752175 Cr\n0.000708 0.501378 0.250675 Cr\n0.502260 0.753187 0.749874 Cr\n0.926572 0.508190 0.992674 Cu\n0.072295 0.986945 0.501034 Cu\n0.593845 0.481698 0.493226 Cu\n0.407984 0.020052 0.008496 Cu\n0.322223 0.932035 0.633119 S\n0.322247 0.057955 0.370346 S\n0.348907 0.448549 0.631987 S\n0.327998 0.561767 0.370881 S\n0.670825 0.045028 0.868443 S\n0.670709 0.938209 0.128695 S\n0.847983 0.187612 0.633441 S\n0.823354 0.699881 0.631574 S\n0.178003 0.823989 0.869148 S\n0.146854 0.190541 0.134269 S\n0.157213 0.296392 0.869064 S\n0.147459 0.695891 0.133907 S\n0.676935 0.441696 0.128421 S\n0.850502 0.311735 0.366455 S\n0.848069 0.802994 0.363671 S\n0.656829 0.563349 0.869036 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Hf",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Hf-S",
"density": 5.3760662114095,
"density_atomic": 0.053666169056828986,
"volume": 521.743968166422,
"volume_molar": 11.221484346354114,
"formula_full": "Hf4 Cr4 Cu4 S16",
"formula_reduced": "HfCrCuS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.6937572642857157,
"spacegroup": 1
},
{
"id": "jvasp-40417",
"created_at": "2022-09-04T14:37:50.006120Z",
"updated_at": "2022-09-04T14:37:50.006140Z",
"structure_string": "Pr6 Mn2 Al2 S14\n1.0\n0.000000 9.877131 0.000053\n6.175422 0.000000 0.000000\n0.000000 -4.938435 -8.553943\nPr Mn Al S\n6 2 2 14\ndirect\n0.840201 0.774339 0.215116 Pr\n0.159798 0.274339 0.784884 Pr\n0.374911 0.774334 0.159797 Pr\n0.784887 0.774334 0.625091 Pr\n0.215112 0.274334 0.374909 Pr\n0.625088 0.274335 0.840203 Pr\n0.000000 0.942270 0.000000 Mn\n-0.000000 0.442270 -0.000000 Mn\n0.666668 0.349044 0.333335 Al\n0.333332 0.849044 0.666665 Al\n0.909269 0.488334 0.474367 S\n0.525633 0.488340 0.434898 S\n0.434897 0.988333 0.909265 S\n0.565103 0.488333 0.090735 S\n0.783297 0.687954 0.906254 S\n0.122952 0.687953 0.216701 S\n0.333335 0.489812 0.666662 S\n0.216702 0.187954 0.093746 S\n0.093749 0.687952 0.877047 S\n0.906251 0.187952 0.122953 S\n0.090730 0.988334 0.525633 S\n0.666664 0.989812 0.333338 S\n0.877048 0.187953 0.783299 S\n0.474367 0.988340 0.565102 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Pr",
"Mn",
"Al",
"S"
],
"chemical_system": "Al-Mn-Pr-S",
"density": 4.64090054126266,
"density_atomic": 0.04599904133698836,
"volume": 521.7500039658723,
"volume_molar": 13.091883189221006,
"formula_full": "Pr6 Mn2 Al2 S14",
"formula_reduced": "Pr3MnAlS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.323059965948276,
"spacegroup": 173
},
{
"id": "jvasp-117328",
"created_at": "2022-09-04T14:38:26.128219Z",
"updated_at": "2022-09-04T14:38:26.128247Z",
"structure_string": "Tb6 Ni1 Br10\n1.0\n7.173240 -0.014649 -0.902904\n-2.892420 8.061175 -2.903176\n-0.017298 -0.016241 9.039724\nTb Ni Br\n6 1 10\ndirect\n0.120055 0.039499 0.750387 Tb\n0.879945 0.960502 0.249613 Tb\n0.977078 0.301293 0.095468 Tb\n0.022922 0.698708 0.904532 Tb\n0.365426 0.139309 0.179667 Tb\n0.634574 0.860691 0.820333 Tb\n0.000000 0.000000 0.000000 Ni\n0.200544 0.727934 0.637514 Br\n0.799456 0.272067 0.362486 Br\n0.730012 0.915121 0.535401 Br\n0.269988 0.084879 0.464598 Br\n0.448692 0.816886 0.089069 Br\n0.373621 0.470784 0.276988 Br\n0.089141 0.369531 0.818487 Br\n0.551308 0.183114 0.910931 Br\n0.626379 0.529217 0.723012 Br\n0.910859 0.630469 0.181513 Br\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"Br"
],
"chemical_system": "Br-Ni-Tb",
"density": 5.763780698409911,
"density_atomic": 0.03257769565808606,
"volume": 521.8294190731215,
"volume_molar": 18.485471849219802,
"formula_full": "Tb6 Ni1 Br10",
"formula_reduced": "Tb6NiBr10",
"formula_anonymous": "AB6C10",
"energy_above_hull": 0.5488502264705881,
"spacegroup": 2
},
{
"id": "jvasp-30754",
"created_at": "2022-09-04T14:38:05.092588Z",
"updated_at": "2022-09-04T14:38:05.092616Z",
"structure_string": "Ti4 Zn4 Ge8 O24\n1.0\n5.114001 0.000000 -1.539493\n0.000000 8.524215 0.000000\n-0.101285 0.000000 12.001818\nTi Zn Ge O\n4 4 8 24\ndirect\n0.935035 0.656466 0.284087 Ti\n0.564964 0.156466 0.715913 Ti\n0.064964 0.343534 0.715913 Ti\n0.435035 0.843534 0.284087 Ti\n0.403827 0.451522 0.236818 Zn\n0.096172 0.951523 0.763183 Zn\n0.596172 0.548478 0.763183 Zn\n0.903827 0.048478 0.236818 Zn\n0.713425 0.154097 0.462476 Ge\n0.786574 0.654097 0.537524 Ge\n0.213425 0.345903 0.462476 Ge\n0.286574 0.845903 0.537524 Ge\n0.232788 0.635104 0.932224 Ge\n0.732788 0.864897 0.932224 Ge\n0.767211 0.364896 0.067777 Ge\n0.267211 0.135104 0.067776 Ge\n0.232212 0.004719 0.198581 O\n0.159332 0.839097 0.384473 O\n0.340667 0.339097 0.615527 O\n0.294590 0.162765 0.785979 O\n0.205409 0.662765 0.214021 O\n0.705409 0.837236 0.214021 O\n0.794590 0.337235 0.785979 O\n0.732212 0.495281 0.198581 O\n0.767787 0.995282 0.801419 O\n0.267787 0.504719 0.801419 O\n0.133943 0.537352 0.416897 O\n0.963199 0.202939 0.393407 O\n0.866056 0.462649 0.583103 O\n0.633943 0.962649 0.416897 O\n0.634335 0.186610 0.138402 O\n0.865664 0.686610 0.861599 O\n0.365664 0.813391 0.861599 O\n0.134335 0.313390 0.138402 O\n0.659331 0.660903 0.384473 O\n0.536800 0.702939 0.606593 O\n0.036800 0.797062 0.606593 O\n0.463199 0.297061 0.393407 O\n0.366056 0.037351 0.583103 O\n0.840667 0.160903 0.615527 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"Ge",
"O"
],
"chemical_system": "Ge-O-Ti-Zn",
"density": 4.512653586951718,
"density_atomic": 0.07664828981875042,
"volume": 521.8642202531546,
"volume_molar": 7.85684947993035,
"formula_full": "Ti4 Zn4 Ge8 O24",
"formula_reduced": "TiZn(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.9900271633333333,
"spacegroup": 14
},
{
"id": "jvasp-104101",
"created_at": "2022-09-04T14:37:06.461007Z",
"updated_at": "2022-09-04T14:37:06.461033Z",
"structure_string": "H40 C20 S4\n1.0\n7.398371 0.000000 -2.602618\n0.000000 8.919117 0.000000\n-0.106037 0.000000 7.947053\nH C S\n40 20 4\ndirect\n0.374691 0.123538 0.465145 H\n0.870150 0.631958 0.789784 H\n0.129849 0.368042 0.210215 H\n0.125961 0.123978 0.035309 H\n0.874038 0.876022 0.964690 H\n0.874038 0.623978 0.464691 H\n0.125961 0.376022 0.535308 H\n0.368436 0.126901 0.119289 H\n0.631563 0.873099 0.880711 H\n0.631563 0.626901 0.380711 H\n0.368526 0.886602 0.948853 H\n0.631474 0.113398 0.051146 H\n0.631473 0.386602 0.551146 H\n0.368526 0.613398 0.448853 H\n0.129596 0.887582 0.866794 H\n0.870404 0.112418 0.133205 H\n0.870403 0.387582 0.633205 H\n0.129596 0.612418 0.366794 H\n0.870150 0.868042 0.289784 H\n0.129849 0.131958 0.710215 H\n0.368436 0.373099 0.619288 H\n0.629163 0.631517 0.709788 H\n0.370837 0.368483 0.290212 H\n0.625308 0.876462 0.534854 H\n0.625308 0.623538 0.034855 H\n0.374691 0.376462 0.965145 H\n0.132238 0.127324 0.381106 H\n0.867762 0.627324 0.118893 H\n0.132237 0.372677 0.881106 H\n0.369683 0.887081 0.633165 H\n0.867762 0.872677 0.618893 H\n0.630316 0.387081 0.866834 H\n0.369684 0.612920 0.133166 H\n0.130766 0.887088 0.551089 H\n0.869233 0.112912 0.448910 H\n0.869233 0.387088 0.948910 H\n0.130766 0.612913 0.051090 H\n0.370836 0.131517 0.790211 H\n0.630316 0.112920 0.366834 H\n0.629163 0.868483 0.209788 H\n0.249503 0.538451 0.409329 C\n0.248485 0.053555 0.071173 C\n0.751515 0.946445 0.928827 C\n0.751515 0.553555 0.428827 C\n0.750497 0.461549 0.590670 C\n0.249502 0.961549 0.909329 C\n0.750497 0.038451 0.090670 C\n0.250145 0.441693 0.250148 C\n0.248484 0.446445 0.571172 C\n0.749854 0.558307 0.749851 C\n0.748199 0.553550 0.070882 C\n0.250145 0.058307 0.750148 C\n0.250233 0.538449 0.090777 C\n0.749766 0.461551 0.909222 C\n0.749766 0.038449 0.409222 C\n0.250233 0.961551 0.590777 C\n0.251800 0.446451 0.929117 C\n0.748199 0.946451 0.570882 C\n0.251800 0.053550 0.429118 C\n0.749854 0.941693 0.249851 C\n0.750182 0.424532 0.249966 S\n0.249817 0.924532 0.250034 S\n0.750182 0.075468 0.749965 S\n0.249817 0.575468 0.750034 S\n",
"nsites": 64,
"nelements": 3,
"elements": [
"H",
"C",
"S"
],
"chemical_system": "C-H-S",
"density": 1.3005596628660363,
"density_atomic": 0.12261940191356638,
"volume": 521.940239482763,
"volume_molar": 4.911246235114544,
"formula_full": "H40 C20 S4",
"formula_reduced": "H10C5S",
"formula_anonymous": "AB5C10",
"energy_above_hull": 4.498833749999999,
"spacegroup": 15
},
{
"id": "jvasp-95332",
"created_at": "2022-09-04T14:36:32.921252Z",
"updated_at": "2022-09-04T14:36:32.921271Z",
"structure_string": "Zn4 Pb8 F24\n1.0\n5.708149 -0.000000 -0.000000\n-0.000000 5.708149 -0.000000\n-0.000000 0.000000 16.022523\nZn Pb F\n4 8 24\ndirect\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.008814 0.008814 0.844136 Pb\n0.991186 0.991186 0.155864 Pb\n0.508814 0.508814 0.155864 Pb\n0.008814 0.491186 0.344136 Pb\n0.491186 0.008814 0.344136 Pb\n0.991186 0.508814 0.655864 Pb\n0.491186 0.491186 0.844136 Pb\n0.508814 0.991186 0.655864 Pb\n0.556847 0.556847 0.622008 F\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.000000 F\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.000000 F\n0.943153 0.943153 0.622008 F\n0.750000 0.750000 0.759707 F\n0.556847 0.943153 0.122008 F\n0.750000 0.750000 0.259707 F\n0.250000 0.250000 0.740293 F\n0.250000 0.250000 0.240293 F\n0.750000 0.250000 0.250000 F\n0.250000 0.750000 0.750000 F\n0.250000 0.750000 0.250000 F\n0.943153 0.556847 0.122008 F\n0.750000 0.250000 0.750000 F\n0.750000 0.750000 0.462138 F\n0.250000 0.250000 0.537862 F\n0.250000 0.250000 0.037862 F\n0.056847 0.056847 0.377992 F\n0.443153 0.056847 0.877992 F\n0.056847 0.443153 0.877992 F\n0.750000 0.750000 0.962138 F\n0.443153 0.443153 0.377992 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Zn",
"Pb",
"F"
],
"chemical_system": "F-Pb-Zn",
"density": 7.554876192187101,
"density_atomic": 0.06895741854659858,
"volume": 522.0613062200506,
"volume_molar": 8.733129642796134,
"formula_full": "Zn4 Pb8 F24",
"formula_reduced": "ZnPb2F6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 138
},
{
"id": "jvasp-30935",
"created_at": "2022-09-04T14:38:31.726175Z",
"updated_at": "2022-09-04T14:38:31.726192Z",
"structure_string": "Sr8 Bi6\n1.0\n8.283417 0.000000 -2.928630\n-4.141708 7.173649 -2.928630\n-0.000000 -0.000000 8.785890\nSr Bi\n8 6\ndirect\n0.645881 0.645881 0.645881 Sr\n0.354120 0.500000 0.000000 Sr\n0.500000 0.000000 0.354120 Sr\n-0.000000 0.354120 0.500000 Sr\n0.500000 0.000000 0.854120 Sr\n-0.000000 0.854120 0.500000 Sr\n0.145880 0.145880 0.145880 Sr\n0.854120 0.500000 0.000000 Sr\n0.750000 0.875000 0.125000 Bi\n0.625000 0.375000 0.250000 Bi\n0.875000 0.125000 0.750000 Bi\n0.125000 0.750000 0.875000 Bi\n0.375000 0.250000 0.625000 Bi\n0.250000 0.625000 0.375000 Bi\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Sr",
"Bi"
],
"chemical_system": "Bi-Sr",
"density": 6.217638067424463,
"density_atomic": 0.026815915344165765,
"volume": 522.0780204710009,
"volume_molar": 22.457338049846634,
"formula_full": "Sr8 Bi6",
"formula_reduced": "Sr4Bi3",
"formula_anonymous": "A3B4",
"energy_above_hull": 0.2312591857142857,
"spacegroup": 220
},
{
"id": "jvasp-5650",
"created_at": "2022-09-04T14:36:48.435663Z",
"updated_at": "2022-09-04T14:36:48.435680Z",
"structure_string": "Re6 Pb3 O24\n1.0\n5.716389 -9.901074 -0.000000\n5.716389 9.901074 -0.000000\n-0.000000 -0.000000 4.612786\nRe Pb O\n6 3 24\ndirect\n0.000000 0.377515 0.985106 Re\n0.622485 0.622485 0.985106 Re\n0.377515 0.000000 0.985106 Re\n0.710616 0.000000 0.493730 Re\n0.289384 0.289384 0.493730 Re\n0.000000 0.710616 0.493730 Re\n0.000000 0.000000 0.019004 Pb\n0.333333 0.666667 0.461538 Pb\n0.666667 0.333333 0.461538 Pb\n0.624521 0.475654 0.097906 O\n0.524346 0.148866 0.097906 O\n0.475654 0.624521 0.097906 O\n0.148866 0.524346 0.097906 O\n0.853583 0.564312 0.611488 O\n0.000000 0.710617 0.117018 O\n0.289383 0.289383 0.117018 O\n0.710617 0.000000 0.117018 O\n0.851134 0.375480 0.097906 O\n0.375480 0.851134 0.097906 O\n0.229945 0.000000 0.092791 O\n0.146417 0.710729 0.611488 O\n0.000000 0.229945 0.092791 O\n0.289271 0.435688 0.611488 O\n0.435688 0.289271 0.611488 O\n0.564312 0.853583 0.611488 O\n0.000000 0.858428 0.603737 O\n0.141572 0.141572 0.603737 O\n0.858428 0.000000 0.603737 O\n0.000000 0.381391 0.608176 O\n0.618609 0.618609 0.608176 O\n0.381391 0.000000 0.608176 O\n0.770055 0.770055 0.092791 O\n0.710729 0.146417 0.611488 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Re",
"Pb",
"O"
],
"chemical_system": "O-Pb-Re",
"density": 6.75097405736243,
"density_atomic": 0.06319992399767263,
"volume": 522.1525266583428,
"volume_molar": 9.528715193109676,
"formula_full": "Re6 Pb3 O24",
"formula_reduced": "Re2PbO8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.5215404381818187,
"spacegroup": 157
},
{
"id": "jvasp-101369",
"created_at": "2022-09-04T14:36:22.359018Z",
"updated_at": "2022-09-04T14:36:22.359042Z",
"structure_string": "Mn4 Si2 P8 O28\n1.0\n5.037461 0.000043 -0.000015\n-2.518946 8.331063 -2.016575\n0.000028 -0.010024 12.447651\nMn Si P O\n4 2 8 28\ndirect\n0.092221 0.491566 0.631280 Mn\n0.400814 0.491573 0.131276 Mn\n0.599930 0.507091 0.867870 Mn\n0.908537 0.507083 0.367883 Mn\n0.157813 0.999337 0.749589 Si\n0.842928 0.999323 0.249577 Si\n0.692828 0.730205 0.586639 P\n0.038825 0.730210 0.086634 P\n0.488337 0.240795 0.629541 P\n0.753859 0.240796 0.129550 P\n0.512437 0.757851 0.369617 P\n0.246866 0.757869 0.869615 P\n0.307941 0.268437 0.412523 P\n0.961894 0.268446 0.912526 P\n0.484039 0.275101 0.114310 O\n0.130788 0.818124 0.987241 O\n0.312001 0.180522 0.511915 O\n0.609420 0.621618 0.299641 O\n-0.012916 0.377039 0.199516 O\n0.391361 0.377039 0.699506 O\n0.013643 0.621635 0.799641 O\n0.033307 0.130816 0.826702 O\n0.792462 0.275102 0.614301 O\n0.901888 0.867822 0.672463 O\n0.967394 0.867831 0.172458 O\n0.098885 0.130817 0.326698 O\n0.779578 0.591204 0.046544 O\n0.187712 0.407443 0.452615 O\n0.221151 0.407446 0.952610 O\n0.813057 0.591197 0.546551 O\n0.282828 0.695168 0.132949 O\n0.586983 0.303477 0.366204 O\n0.717899 0.303492 0.866206 O\n0.413783 0.695168 0.632955 O\n0.869919 0.180538 0.011921 O\n0.688789 0.818112 0.487241 O\n0.387292 0.081697 0.672158 O\n0.304957 0.916985 0.827017 O\n0.613464 0.916959 0.327010 O\n0.695793 0.081684 0.172154 O\n0.516676 0.723555 0.884861 O\n0.208316 0.723535 0.384867 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Mn",
"Si",
"P",
"O"
],
"chemical_system": "Mn-O-P-Si",
"density": 3.0893260653867665,
"density_atomic": 0.08041430520536995,
"volume": 522.2951301106971,
"volume_molar": 7.488892361402695,
"formula_full": "Mn4 Si2 P8 O28",
"formula_reduced": "Mn2Si(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy_above_hull": 3.350836861083744,
"spacegroup": 15
},
{
"id": "jvasp-29572",
"created_at": "2022-09-04T14:37:31.935975Z",
"updated_at": "2022-09-04T14:37:31.935999Z",
"structure_string": "Ag2 Bi2 P4 Se12\n1.0\n6.522120 -0.002664 12.260264\n3.056082 5.761807 12.260264\n-0.004433 -0.002665 13.887120\nAg Bi P Se\n2 2 4 12\ndirect\n0.595742 0.595743 0.595742 Ag\n0.404258 0.404258 0.404257 Ag\n0.088154 0.088154 0.088154 Bi\n0.911846 0.911847 0.911846 Bi\n0.722044 0.722045 0.722044 P\n0.779575 0.779575 0.779575 P\n0.220425 0.220425 0.220425 P\n0.277956 0.277956 0.277955 P\n0.497826 0.867651 0.250984 Se\n0.272885 0.993769 0.620576 Se\n0.502174 0.132349 0.749015 Se\n0.620576 0.272885 0.993769 Se\n0.006231 0.379424 0.727115 Se\n0.727115 0.006231 0.379424 Se\n0.379424 0.727116 0.006231 Se\n0.993769 0.620577 0.272884 Se\n0.867651 0.250985 0.497826 Se\n0.749015 0.502174 0.132349 Se\n0.132349 0.749016 0.502173 Se\n0.250985 0.497826 0.867651 Se\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ag",
"Bi",
"P",
"Se"
],
"chemical_system": "Ag-Bi-P-Se",
"density": 5.4199286098795305,
"density_atomic": 0.03828436872400579,
"volume": 522.4064198153859,
"volume_molar": 15.730024970279535,
"formula_full": "Ag2 Bi2 P4 Se12",
"formula_reduced": "AgBi(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.7718192760000002,
"spacegroup": 148
},
{
"id": "jvasp-114445",
"created_at": "2022-09-04T14:38:40.982868Z",
"updated_at": "2022-09-04T14:38:40.982894Z",
"structure_string": "Ba1 Au1 Cl1\n1.0\n7.572333 0.000000 0.000000\n0.000000 7.572333 -0.000000\n0.000000 -0.000000 9.112906\nBa Au Cl\n1 1 1\ndirect\n0.000000 0.000000 -0.000722 Ba\n0.000000 0.000000 0.321326 Au\n0.000000 0.000000 0.691429 Cl\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Au",
"Cl"
],
"chemical_system": "Au-Ba-Cl",
"density": 1.1749975235310315,
"density_atomic": 0.005741230135769507,
"volume": 522.5360992427636,
"volume_molar": 104.89286472737506,
"formula_full": "Ba1 Au1 Cl1",
"formula_reduced": "BaAuCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.3554499999999999,
"spacegroup": 99
},
{
"id": "jvasp-95239",
"created_at": "2022-09-04T14:36:19.769643Z",
"updated_at": "2022-09-04T14:36:19.769671Z",
"structure_string": "Zr4 H24 N4 O4 F20\n1.0\n10.051389 0.000000 2.288374\n0.000000 7.641161 0.000000\n0.053005 0.000000 6.816414\nZr H N O F\n4 24 4 4 20\ndirect\n0.542438 0.553624 0.734373 Zr\n0.042438 0.946376 0.234374 Zr\n0.457562 0.446376 0.265626 Zr\n0.957563 0.053624 0.765625 Zr\n0.712673 0.879313 0.304032 H\n0.787327 0.379313 0.195967 H\n0.287327 0.120687 0.695966 H\n0.053995 0.650285 0.776787 H\n0.553995 0.849715 0.276787 H\n0.946006 0.349715 0.223212 H\n0.446006 0.150285 0.723212 H\n0.109020 0.444735 0.812470 H\n0.609020 0.055265 0.312470 H\n0.890981 0.555265 0.187528 H\n0.390981 0.944735 0.687528 H\n0.212674 0.620687 0.804032 H\n0.668670 0.957254 0.095529 H\n0.168670 0.542746 0.595529 H\n0.809954 0.444206 0.738125 H\n0.309954 0.055794 0.238126 H\n0.690046 0.944206 0.761872 H\n0.814701 0.650864 0.700154 H\n0.190046 0.555794 0.261873 H\n0.185300 0.349136 0.299845 H\n0.685300 0.150864 0.799844 H\n0.331331 0.042746 0.904470 H\n0.831330 0.457254 0.404470 H\n0.314701 0.849136 0.200155 H\n0.135092 0.566268 0.749617 N\n0.364908 0.066268 0.750382 N\n0.864908 0.433732 0.250382 N\n0.635092 0.933732 0.249617 N\n0.228507 0.459094 0.331644 O\n0.728507 0.040905 0.831644 O\n0.771493 0.540905 0.668354 O\n0.271493 0.959094 0.168355 O\n0.088169 0.899119 0.516176 F\n0.588169 0.600881 0.016176 F\n0.125352 0.201369 0.680849 F\n0.625351 0.298631 0.180849 F\n0.874649 0.798631 0.319150 F\n0.374649 0.701368 0.819150 F\n0.890063 0.307688 0.827315 F\n0.390063 0.192311 0.327315 F\n0.109937 0.692311 0.172684 F\n0.609938 0.807688 0.672683 F\n0.397825 0.707172 0.307023 F\n0.102176 0.207172 0.192976 F\n0.602176 0.292828 0.692975 F\n0.897937 0.067616 0.088351 F\n0.397937 0.432384 0.588350 F\n0.102064 0.932384 0.911648 F\n0.602064 0.567616 0.411648 F\n0.411831 0.399119 0.983822 F\n0.897825 0.792827 0.807023 F\n0.911831 0.100881 0.483822 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Zr",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-Zr",
"density": 2.8249945201348217,
"density_atomic": 0.10715592144395748,
"volume": 522.602943872663,
"volume_molar": 5.619979445699208,
"formula_full": "Zr4 H24 N4 O4 F20",
"formula_reduced": "ZrH6NOF5",
"formula_anonymous": "ABCD5E6",
"energy_above_hull": 2.201429475892857,
"spacegroup": 14
}
]
}