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=269",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=267",
"results": [
{
"id": "jvasp-20933",
"created_at": "2022-09-04T14:38:20.185007Z",
"updated_at": "2022-09-04T14:38:20.185034Z",
"structure_string": "Li24 Ga8 N16\n1.0\n7.836417 -0.000000 -2.770591\n-3.918208 6.786535 -2.770591\n0.000000 -0.000000 8.311774\nLi Ga N\n24 8 16\ndirect\n0.994617 0.470099 0.233455 Li\n0.970099 0.975482 0.236645 Li\n0.733455 0.263356 0.238837 Li\n0.529902 0.766546 0.005384 Li\n0.494617 0.261163 0.524519 Li\n0.238837 0.733455 0.263356 Li\n0.766546 0.005383 0.529902 Li\n0.524519 0.494617 0.261163 Li\n0.261163 0.524519 0.494617 Li\n0.236645 0.970099 0.975481 Li\n0.263356 0.238837 0.733454 Li\n0.005383 0.529902 0.766545 Li\n0.975482 0.236645 0.970098 Li\n0.029902 0.024519 0.763355 Li\n0.736645 0.761164 0.266546 Li\n0.738837 0.475482 0.505383 Li\n0.475482 0.505384 0.738837 Li\n0.233455 0.994617 0.470098 Li\n0.763356 0.029902 0.024519 Li\n0.024519 0.763356 0.029902 Li\n0.470098 0.233455 0.994617 Li\n0.266546 0.736645 0.761163 Li\n0.761164 0.266546 0.736645 Li\n0.505383 0.738837 0.475482 Li\n0.237830 0.237830 0.237830 Ga\n0.000000 0.737830 0.500000 Ga\n0.762171 0.762171 0.762170 Ga\n0.262170 0.500000 0.000000 Ga\n0.500000 0.000000 0.262170 Ga\n0.000000 0.262171 0.500000 Ga\n0.737830 0.500000 0.000000 Ga\n0.500000 0.000000 0.737829 Ga\n0.480326 0.230326 0.250000 N\n0.980326 0.730326 0.250000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.250000 0.480326 0.230326 N\n0.019675 0.269675 0.750000 N\n0.000000 0.000000 0.000000 N\n0.750000 0.519675 0.769675 N\n0.230325 0.250000 0.480325 N\n0.730326 0.250000 0.980325 N\n0.519675 0.769675 0.750000 N\n0.769675 0.750001 0.519675 N\n0.250000 0.980326 0.730325 N\n0.750000 0.019675 0.269675 N\n0.269675 0.750001 0.019675 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Ga",
"N"
],
"chemical_system": "Ga-Li-N",
"density": 3.5629991590440424,
"density_atomic": 0.10858801143193988,
"volume": 442.0377476945062,
"volume_molar": 5.545861537186837,
"formula_full": "Li24 Ga8 N16",
"formula_reduced": "Li3GaN2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.0971681375,
"spacegroup": 206
},
{
"id": "jvasp-18999",
"created_at": "2022-09-04T14:37:07.419307Z",
"updated_at": "2022-09-04T14:37:07.419324Z",
"structure_string": "Tm8 S12\n1.0\n0.000000 10.863336 0.009604\n3.866278 0.000000 0.000000\n0.000000 -3.602043 -10.527484\nTm S\n8 12\ndirect\n0.817710 0.250000 0.996921 Tm\n0.182291 0.750000 0.003079 Tm\n0.456065 0.250000 0.809154 Tm\n0.543935 0.750000 0.190846 Tm\n0.067726 0.250000 0.668181 Tm\n0.932275 0.750000 0.331819 Tm\n0.339047 0.250000 0.416679 Tm\n0.660954 0.750000 0.583321 Tm\n0.246003 0.750000 0.776762 S\n0.753998 0.250000 0.223238 S\n0.418490 0.750000 0.598884 S\n0.581511 0.250000 0.401116 S\n0.897173 0.750000 0.562991 S\n0.978719 0.750000 0.114279 S\n0.308016 0.750000 0.250536 S\n0.691984 0.250000 0.749464 S\n0.389310 0.250000 0.036940 S\n0.021282 0.250000 0.885721 S\n0.102827 0.250000 0.437009 S\n0.610691 0.750000 0.963060 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Tm",
"S"
],
"chemical_system": "S-Tm",
"density": 6.522480454654464,
"density_atomic": 0.04524603272933257,
"volume": 442.02770482978036,
"volume_molar": 13.309765291523346,
"formula_full": "Tm8 S12",
"formula_reduced": "Tm2S3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.3402137,
"spacegroup": 11
},
{
"id": "jvasp-19083",
"created_at": "2022-09-04T14:36:58.942724Z",
"updated_at": "2022-09-04T14:36:58.942735Z",
"structure_string": "Ba4 Y8 O16\n1.0\n3.473355 -0.000000 0.000000\n0.000000 10.454846 0.000000\n0.000000 0.000000 12.171336\nBa Y O\n4 8 16\ndirect\n0.250000 0.252933 0.149458 Ba\n0.749999 0.747067 0.850543 Ba\n0.250000 0.752933 0.350543 Ba\n0.749999 0.247067 0.649458 Ba\n0.250000 0.922418 0.609043 Y\n0.749999 0.077582 0.390957 Y\n0.749999 0.577582 0.109043 Y\n0.250000 0.422418 0.890958 Y\n0.250000 0.425857 0.389237 Y\n0.749999 0.074143 0.889238 Y\n0.250000 0.925857 0.110763 Y\n0.749999 0.574143 0.610763 Y\n0.749999 0.481890 0.782725 O\n0.250000 0.429807 0.574366 O\n0.749999 0.570193 0.425634 O\n0.250000 0.018110 0.282725 O\n0.749999 0.981891 0.717276 O\n0.250000 0.518110 0.217276 O\n0.250000 0.615944 0.982452 O\n0.250000 0.209864 0.840636 O\n0.250000 0.115944 0.517549 O\n0.749999 0.884056 0.482452 O\n0.250000 0.709864 0.659365 O\n0.749999 0.290136 0.340636 O\n0.749999 0.070193 0.074366 O\n0.749999 0.790137 0.159365 O\n0.749999 0.384056 0.017549 O\n0.250000 0.929807 0.925634 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Y",
"O"
],
"chemical_system": "Ba-O-Y",
"density": 5.697697540599443,
"density_atomic": 0.06335092584507812,
"volume": 441.9824908079916,
"volume_molar": 9.50600276107547,
"formula_full": "Ba4 Y8 O16",
"formula_reduced": "BaY2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.9692401242857136,
"spacegroup": 62
},
{
"id": "jvasp-52130",
"created_at": "2022-09-04T14:37:15.968851Z",
"updated_at": "2022-09-04T14:37:15.968861Z",
"structure_string": "Rh6 Se16\n1.0\n0.000000 6.038469 0.006352\n6.042638 0.000000 0.000000\n0.000000 -5.892559 -12.118017\nRh Se\n6 16\ndirect\n0.257536 0.985340 0.251009 Rh\n0.742464 0.014661 0.748991 Rh\n0.500000 0.000000 0.000000 Rh\n0.742464 0.485339 0.248991 Rh\n0.257536 0.514661 0.751010 Rh\n0.500000 0.500000 0.500000 Rh\n0.808577 0.875029 0.191358 Se\n0.824948 0.886781 0.939888 Se\n0.808577 0.624971 0.691358 Se\n0.824948 0.613219 0.439888 Se\n0.323867 0.619817 0.943606 Se\n0.308391 0.607906 0.187642 Se\n0.191423 0.375029 0.308642 Se\n0.676133 0.380183 0.056394 Se\n0.691610 0.392094 0.812358 Se\n0.308391 0.892094 0.687643 Se\n0.676133 0.119817 0.556394 Se\n0.175053 0.113219 0.060112 Se\n0.691610 0.107906 0.312358 Se\n0.191423 0.124971 0.808642 Se\n0.175053 0.386781 0.560112 Se\n0.323867 0.880184 0.443606 Se\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Rh",
"Se"
],
"chemical_system": "Rh-Se",
"density": 7.066873624883313,
"density_atomic": 0.04978057498999025,
"volume": 441.9394513708149,
"volume_molar": 12.097370834328283,
"formula_full": "Rh6 Se16",
"formula_reduced": "Rh3Se8",
"formula_anonymous": "A3B8",
"energy_above_hull": 2.1440541757575757,
"spacegroup": 14
},
{
"id": "jvasp-34190",
"created_at": "2022-09-04T14:37:08.530154Z",
"updated_at": "2022-09-04T14:37:08.530173Z",
"structure_string": "Rh6 Se16\n1.0\n0.000000 6.038465 0.006282\n6.042754 0.000000 0.000000\n0.000000 -5.892413 -12.117721\nRh Se\n6 16\ndirect\n0.257545 0.985376 0.251013 Rh\n0.742455 0.014623 0.748987 Rh\n0.500000 0.000000 0.000000 Rh\n0.742455 0.485377 0.248987 Rh\n0.257545 0.514623 0.751013 Rh\n0.500000 0.500000 0.500000 Rh\n0.808576 0.875064 0.191353 Se\n0.824961 0.886762 0.939891 Se\n0.808576 0.624935 0.691352 Se\n0.824961 0.613237 0.439891 Se\n0.323865 0.619812 0.943603 Se\n0.308378 0.607929 0.187646 Se\n0.191423 0.375064 0.308648 Se\n0.676135 0.380187 0.056397 Se\n0.691622 0.392071 0.812354 Se\n0.308378 0.892070 0.687646 Se\n0.676136 0.119813 0.556397 Se\n0.175038 0.113237 0.060109 Se\n0.691622 0.107929 0.312354 Se\n0.191424 0.124936 0.808648 Se\n0.175039 0.386762 0.560109 Se\n0.323864 0.880187 0.443604 Se\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Rh",
"Se"
],
"chemical_system": "Rh-Se",
"density": 7.066875411206551,
"density_atomic": 0.04978058757323464,
"volume": 441.93933965995745,
"volume_molar": 12.097367776425973,
"formula_full": "Rh6 Se16",
"formula_reduced": "Rh3Se8",
"formula_anonymous": "A3B8",
"energy_above_hull": 2.1440541757575757,
"spacegroup": 14
},
{
"id": "jvasp-117038",
"created_at": "2022-09-04T14:38:45.086572Z",
"updated_at": "2022-09-04T14:38:45.086598Z",
"structure_string": "Ba6 Ho2 Ru2 Ir2 O18\n1.0\n5.915939 0.000000 0.000000\n-2.957970 5.123353 0.000000\n-0.000000 -0.000000 14.580156\nBa Ho Ru Ir O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.749754 Ba\n0.000000 0.000000 0.249754 Ba\n0.666667 0.333333 0.408169 Ba\n0.333333 0.666666 0.594048 Ba\n0.333333 0.666666 0.908169 Ba\n0.666667 0.333333 0.094047 Ba\n0.000000 0.000000 0.500232 Ho\n0.000000 0.000000 0.000232 Ho\n0.666667 0.333333 0.836945 Ru\n0.333333 0.666666 0.336945 Ru\n0.333333 0.666666 0.164376 Ir\n0.666667 0.333333 0.664376 Ir\n0.491145 0.982289 0.251271 O\n0.982290 0.491145 0.751271 O\n0.508855 0.491145 0.751271 O\n0.508855 0.017710 0.751271 O\n0.350663 0.175331 0.585597 O\n0.824669 0.175331 0.585597 O\n0.824668 0.649337 0.585597 O\n0.647533 0.823766 0.411967 O\n0.352467 0.176233 0.911967 O\n0.176233 0.352467 0.411967 O\n0.649337 0.824668 0.085597 O\n0.175331 0.824668 0.085597 O\n0.175331 0.350663 0.085597 O\n0.491145 0.508855 0.251271 O\n0.823767 0.176233 0.911967 O\n0.823766 0.647533 0.911967 O\n0.176233 0.823766 0.411967 O\n0.017710 0.508855 0.251271 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Ho",
"Ru",
"Ir",
"O"
],
"chemical_system": "Ba-Ho-Ir-O-Ru",
"density": 7.621834770040842,
"density_atomic": 0.0678861402185348,
"volume": 441.9164192193853,
"volume_molar": 8.87094293564769,
"formula_full": "Ba6 Ho2 Ru2 Ir2 O18",
"formula_reduced": "Ba3HoIrRuO9",
"formula_anonymous": "ABCD3E9",
"energy_above_hull": 2.444714438444444,
"spacegroup": 186
},
{
"id": "jvasp-29416",
"created_at": "2022-09-04T14:37:51.099329Z",
"updated_at": "2022-09-04T14:37:51.099360Z",
"structure_string": "Mn4 Sb4 S8 Cl4\n1.0\n3.823740 0.000000 0.000000\n0.000000 9.432167 0.000000\n0.000000 0.000000 12.252403\nMn Sb S Cl\n4 4 8 4\ndirect\n0.250000 0.997301 0.263189 Mn\n0.750000 0.002700 0.736811 Mn\n0.250000 0.497301 0.236811 Mn\n0.750000 0.502700 0.763189 Mn\n0.750000 0.306456 0.465658 Sb\n0.750000 0.806456 0.034342 Sb\n0.250000 0.193545 0.965658 Sb\n0.250000 0.693545 0.534342 Sb\n0.250000 0.948401 0.883045 S\n0.750000 0.051600 0.116955 S\n0.250000 0.253176 0.323187 S\n0.250000 0.448401 0.616955 S\n0.750000 0.246824 0.823187 S\n0.750000 0.551600 0.383045 S\n0.250000 0.753176 0.176813 S\n0.750000 0.746824 0.676813 S\n0.250000 0.563941 0.887612 Cl\n0.750000 0.436059 0.112388 Cl\n0.750000 0.936059 0.387612 Cl\n0.250000 0.063941 0.612388 Cl\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Sb",
"S",
"Cl"
],
"chemical_system": "Cl-Mn-S-Sb",
"density": 4.152781394416589,
"density_atomic": 0.04525940987252352,
"volume": 441.89705646475466,
"volume_molar": 13.305831377302102,
"formula_full": "Mn4 Sb4 S8 Cl4",
"formula_reduced": "MnSbS2Cl",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.949743481775862,
"spacegroup": 62
},
{
"id": "jvasp-91329",
"created_at": "2022-09-04T14:35:55.286256Z",
"updated_at": "2022-09-04T14:35:55.286282Z",
"structure_string": "Li4 Cr4 Ge8 O24\n1.0\n5.235513 0.000000 -1.222929\n0.000000 8.760474 0.000000\n0.011868 0.000000 9.630994\nLi Cr Ge O\n4 4 8 24\ndirect\n0.541420 0.489229 0.257938 Li\n0.958580 0.989229 0.742061 Li\n0.458580 0.510770 0.742061 Li\n0.041420 0.010771 0.257939 Li\n0.455744 0.159537 0.748543 Cr\n0.544256 0.840463 0.251456 Cr\n0.955743 0.340463 0.748543 Cr\n0.044256 0.659537 0.251457 Cr\n0.671190 0.158250 0.445356 Ge\n0.773327 0.344889 0.046468 Ge\n0.726672 0.844889 0.953531 Ge\n0.328810 0.841749 0.554644 Ge\n0.273328 0.155111 0.046468 Ge\n0.171190 0.341750 0.445356 Ge\n0.828809 0.658250 0.554643 Ge\n0.226673 0.655111 0.953531 Ge\n0.677506 0.334210 0.855603 O\n0.763069 0.667404 0.362790 O\n0.668153 0.818225 0.613204 O\n0.831846 0.318225 0.386796 O\n0.331847 0.181774 0.386796 O\n0.168154 0.681774 0.613204 O\n0.738423 0.494667 0.633842 O\n0.761577 0.994667 0.366157 O\n0.261577 0.505332 0.366157 O\n0.238423 0.005332 0.633842 O\n0.834803 0.529015 0.112960 O\n0.263070 0.832596 0.362790 O\n0.496027 0.703278 0.881052 O\n0.996027 0.796721 0.881052 O\n0.503973 0.296721 0.118947 O\n0.334803 0.970984 0.112960 O\n0.003973 0.203279 0.118947 O\n0.665197 0.029015 0.887039 O\n0.165197 0.470985 0.887039 O\n0.736931 0.167404 0.637209 O\n0.322493 0.665790 0.144396 O\n0.822493 0.834210 0.144396 O\n0.236931 0.332596 0.637209 O\n0.177507 0.165790 0.855603 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ge",
"O"
],
"chemical_system": "Cr-Ge-Li-O",
"density": 4.5129067344767195,
"density_atomic": 0.09052677378319984,
"volume": 441.85822965253277,
"volume_molar": 6.652331137329896,
"formula_full": "Li4 Cr4 Ge8 O24",
"formula_reduced": "LiCr(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.3872130300000007,
"spacegroup": 14
},
{
"id": "jvasp-27155",
"created_at": "2022-09-04T14:38:33.467407Z",
"updated_at": "2022-09-04T14:38:33.467436Z",
"structure_string": "K2 Ta2 Ge6 O18\n1.0\n3.514766 -6.087753 0.000000\n3.514766 6.087753 -0.000000\n0.000000 0.000000 10.324909\nK Ta Ge O\n2 2 6 18\ndirect\n0.666667 0.333334 0.000000 K\n0.666667 0.333334 0.500000 K\n0.333334 0.666667 0.000000 Ta\n0.333334 0.666667 0.500000 Ta\n0.070604 0.291196 0.250000 Ge\n0.708805 0.779408 0.250000 Ge\n0.220593 0.929396 0.250000 Ge\n0.220593 0.291196 0.750000 Ge\n0.070605 0.779408 0.750000 Ge\n0.708805 0.929397 0.750000 Ge\n0.559141 0.906893 0.890802 O\n0.093108 0.440861 0.390802 O\n0.347753 0.906893 0.390802 O\n0.093108 0.440861 0.109198 O\n0.347753 0.906893 0.109198 O\n0.559140 0.652248 0.109198 O\n0.347753 0.440861 0.890802 O\n0.559141 0.906893 0.609198 O\n0.796069 0.065230 0.250000 O\n0.093108 0.652248 0.890802 O\n0.269161 0.203932 0.250000 O\n0.934771 0.730840 0.250000 O\n0.093108 0.652248 0.609198 O\n0.796069 0.730840 0.750000 O\n0.934771 0.203932 0.750000 O\n0.269161 0.065230 0.750000 O\n0.347753 0.440861 0.609198 O\n0.559140 0.652248 0.390802 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Ta",
"Ge",
"O"
],
"chemical_system": "Ge-K-O-Ta",
"density": 4.3742453833719095,
"density_atomic": 0.06337067937321963,
"volume": 441.84471867651723,
"volume_molar": 9.5030396069021,
"formula_full": "K2 Ta2 Ge6 O18",
"formula_reduced": "KTa(GeO3)3",
"formula_anonymous": "ABC3D9",
"energy_above_hull": 2.486024753571429,
"spacegroup": 188
},
{
"id": "jvasp-21107",
"created_at": "2022-09-04T14:37:17.757133Z",
"updated_at": "2022-09-04T14:37:17.757152Z",
"structure_string": "Mn3 P6 Pd20\n1.0\n7.403708 -0.000000 4.274533\n2.467903 6.980283 4.274533\n0.000000 0.000000 8.549065\nMn P Pd\n3 6 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.266124 0.266123 0.733877 P\n0.266123 0.733876 0.733877 P\n0.266123 0.733876 0.266124 P\n0.733877 0.733876 0.266123 P\n0.733877 0.266123 0.266123 P\n0.733877 0.266123 0.733877 P\n-0.000000 0.657988 0.000000 Pd\n0.619512 0.619512 0.141464 Pd\n0.141464 0.619512 0.619512 Pd\n0.619512 0.141464 0.619512 Pd\n0.858536 0.380488 0.380488 Pd\n0.657989 0.000000 -0.000000 Pd\n0.000000 0.000000 0.657989 Pd\n0.657989 0.000000 0.342011 Pd\n0.657989 0.342011 -0.000000 Pd\n0.380488 0.380488 0.858536 Pd\n-0.000000 0.342011 0.000000 Pd\n-0.000000 0.657988 0.342012 Pd\n0.380488 0.380488 0.380488 Pd\n0.342011 0.657988 -0.000000 Pd\n0.000000 0.000000 0.342012 Pd\n0.342011 0.000000 -0.000000 Pd\n0.619512 0.619512 0.619512 Pd\n0.380488 0.858536 0.380488 Pd\n0.342011 0.000000 0.657989 Pd\n-0.000000 0.342011 0.657989 Pd\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mn",
"P",
"Pd"
],
"chemical_system": "Mn-P-Pd",
"density": 9.317397568804564,
"density_atomic": 0.06563826097959413,
"volume": 441.8154833354837,
"volume_molar": 9.17474148480592,
"formula_full": "Mn3 P6 Pd20",
"formula_reduced": "Mn3(P3Pd10)2",
"formula_anonymous": "A3B6C20",
"energy_above_hull": 2.818035128418549,
"spacegroup": 225
},
{
"id": "jvasp-13365",
"created_at": "2022-09-04T14:36:34.641545Z",
"updated_at": "2022-09-04T14:36:34.641577Z",
"structure_string": "Ca2 Pr4 Te8\n1.0\n8.310047 0.053115 0.000000\n-2.719938 7.852492 0.000000\n-2.795054 -3.952804 6.754459\nCa Pr Te\n2 4 8\ndirect\n0.625000 0.375000 0.250000 Ca\n0.875001 0.125001 0.750000 Ca\n0.125666 0.750000 0.875666 Pr\n0.250000 0.625666 0.375666 Pr\n0.374335 0.250001 0.624334 Pr\n0.750000 0.874335 0.124334 Pr\n0.001504 0.856296 0.503498 Te\n0.998007 0.352799 0.496502 Te\n0.143704 0.147202 0.145208 Te\n0.356296 0.501504 0.003498 Te\n0.498497 0.001994 0.854792 Te\n0.647203 0.643705 0.645208 Te\n0.501994 0.998497 0.354792 Te\n0.852799 0.498008 0.996502 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Pr",
"Te"
],
"chemical_system": "Ca-Pr-Te",
"density": 6.257394000293944,
"density_atomic": 0.03169319665495375,
"volume": 441.7351822354516,
"volume_molar": 19.00136747190101,
"formula_full": "Ca2 Pr4 Te8",
"formula_reduced": "Ca(PrTe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.850755883809524,
"spacegroup": 122
},
{
"id": "jvasp-96620",
"created_at": "2022-09-04T14:36:12.656843Z",
"updated_at": "2022-09-04T14:36:12.656868Z",
"structure_string": "Zn8 As4 H4 O20\n1.0\n8.337654 -0.000004 -0.000001\n-0.000004 8.627122 -0.000003\n0.000000 -0.000002 6.140007\nZn As H O\n8 4 4 20\ndirect\n0.500000 0.500000 0.747263 Zn\n-0.000000 0.000000 0.752738 Zn\n0.500000 0.500000 0.252738 Zn\n-0.000000 0.000000 0.247263 Zn\n0.634960 0.135669 0.500000 Zn\n0.365040 0.864332 0.500001 Zn\n0.134960 0.364332 0.000000 Zn\n0.865040 0.635669 0.000000 Zn\n0.748000 0.253501 0.000000 As\n0.252000 0.746499 0.000000 As\n0.247999 0.246500 0.500000 As\n0.752001 0.753502 0.500001 As\n0.781664 0.915585 0.000001 H\n0.218336 0.084415 0.000000 H\n0.718336 0.415585 0.500001 H\n0.281664 0.584415 0.500001 H\n0.394206 0.105876 0.500000 O\n0.769411 0.133781 0.223698 O\n0.230589 0.866220 0.223699 O\n0.730588 0.633780 0.723700 O\n0.269411 0.366220 0.723698 O\n0.230589 0.866219 0.776303 O\n0.769411 0.133782 0.776302 O\n0.605795 0.894124 0.500001 O\n0.105795 0.605876 0.000000 O\n0.432350 0.647859 0.000000 O\n0.890380 0.872039 0.000001 O\n0.109619 0.127962 0.000000 O\n0.390382 0.627963 0.500001 O\n0.609619 0.372039 0.500000 O\n0.932350 0.852141 0.500001 O\n0.067651 0.147859 0.500000 O\n0.730588 0.633780 0.276303 O\n0.567650 0.352141 0.000000 O\n0.894206 0.394125 0.000000 O\n0.269412 0.366219 0.276303 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Zn",
"As",
"H",
"O"
],
"chemical_system": "As-H-O-Zn",
"density": 4.312464881214043,
"density_atomic": 0.08151242737379474,
"volume": 441.65044717553786,
"volume_molar": 7.388003221133427,
"formula_full": "Zn8 As4 H4 O20",
"formula_reduced": "Zn2AsHO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.6573155611111112,
"spacegroup": 58
}
]
}