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=4639",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4637",
"results": [
{
"id": "jvasp-98071",
"created_at": "2022-09-04T14:35:54.048326Z",
"updated_at": "2022-09-04T14:35:54.048352Z",
"structure_string": "Zn16 Te8 Br16 O24\n1.0\n7.718891 -0.000000 0.000000\n-0.000000 10.596583 0.000000\n0.000000 0.000000 16.069833\nZn Te Br O\n16 8 16 24\ndirect\n0.401822 0.236824 0.977266 Zn\n0.098178 0.736824 0.022734 Zn\n0.160411 0.491920 0.608867 Zn\n0.901822 0.236824 0.522734 Zn\n0.098178 0.763175 0.477266 Zn\n0.339589 0.508080 0.108867 Zn\n0.160411 0.008080 0.891133 Zn\n0.839589 0.991919 0.108867 Zn\n0.901822 0.263175 0.977266 Zn\n0.839589 0.508080 0.391133 Zn\n0.401822 0.263175 0.522734 Zn\n0.598178 0.763175 0.022734 Zn\n0.660411 0.008080 0.608867 Zn\n0.660411 0.491920 0.891133 Zn\n0.339589 0.991919 0.391133 Zn\n0.598178 0.736824 0.477266 Zn\n0.710018 0.027934 0.904784 Te\n0.210018 0.027934 0.595216 Te\n0.789982 0.527934 0.095216 Te\n0.289982 0.972065 0.095216 Te\n0.710018 0.472066 0.595216 Te\n0.289982 0.527934 0.404784 Te\n0.789982 0.972065 0.404784 Te\n0.210018 0.472066 0.904784 Te\n0.650441 0.914245 0.214307 Br\n0.557832 0.790798 0.630867 Br\n0.057832 0.790798 0.869133 Br\n0.849559 0.085755 0.714307 Br\n0.442168 0.209201 0.369133 Br\n0.849559 0.414245 0.785693 Br\n0.349559 0.085755 0.785693 Br\n0.942168 0.209201 0.130867 Br\n0.650441 0.585754 0.285693 Br\n0.057832 0.709201 0.630867 Br\n0.442168 0.290798 0.130867 Br\n0.150441 0.914245 0.285693 Br\n0.557832 0.709201 0.869133 Br\n0.150441 0.585754 0.214307 Br\n0.942168 0.290798 0.369133 Br\n0.349559 0.414245 0.714307 Br\n0.940854 0.411546 0.577739 O\n0.559145 0.588453 0.077739 O\n0.059145 0.911546 0.077739 O\n0.808660 0.057576 0.511476 O\n0.853544 0.690213 0.054286 O\n0.059145 0.588453 0.422261 O\n0.146455 0.309787 0.945714 O\n0.308660 0.057576 0.988523 O\n0.808660 0.442424 0.988523 O\n0.308660 0.442424 0.511476 O\n0.646455 0.309787 0.554286 O\n0.559145 0.911546 0.422261 O\n0.146455 0.190213 0.554286 O\n0.440855 0.411546 0.922261 O\n0.353544 0.809786 0.054286 O\n0.191340 0.557575 0.011477 O\n0.440855 0.088454 0.577739 O\n0.191340 0.942424 0.488523 O\n0.691340 0.557575 0.488523 O\n0.646455 0.190213 0.945714 O\n0.353544 0.690213 0.445714 O\n0.853544 0.809786 0.445714 O\n0.691340 0.942424 0.011477 O\n0.940854 0.088454 0.922261 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Zn",
"Te",
"Br",
"O"
],
"chemical_system": "Br-O-Te-Zn",
"density": 4.711962016803473,
"density_atomic": 0.04869090627345415,
"volume": 1314.4138176555616,
"volume_molar": 12.368101604391821,
"formula_full": "Zn16 Te8 Br16 O24",
"formula_reduced": "Zn2TeBr2O3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.5524096595833333,
"spacegroup": 56
},
{
"id": "jvasp-22035",
"created_at": "2022-09-04T14:37:36.072589Z",
"updated_at": "2022-09-04T14:37:36.072614Z",
"structure_string": "Sr8 Ga16 S32\n1.0\n11.598408 0.015575 -3.104224\n-6.741207 9.438190 -3.104224\n-0.020966 -0.040807 12.123452\nSr Ga S\n8 16 32\ndirect\n0.875000 0.124999 0.250000 Sr\n0.873064 0.623064 0.246131 Sr\n0.376935 0.126935 0.253870 Sr\n0.126935 0.376935 0.753869 Sr\n0.124999 0.875000 0.750000 Sr\n0.624999 0.374999 0.750000 Sr\n0.375000 0.625000 0.250000 Sr\n0.623064 0.873064 0.746131 Sr\n0.888141 0.863131 0.998955 Ga\n0.864177 0.389187 0.501045 Ga\n0.136868 0.111858 0.501045 Ga\n0.610812 0.135822 0.998955 Ga\n0.111858 0.136868 0.001045 Ga\n0.135822 0.610812 0.498955 Ga\n0.389187 0.864178 0.001045 Ga\n0.863131 0.888141 0.498956 Ga\n0.360064 0.467926 0.500368 Ga\n0.967558 0.359696 0.999632 Ga\n0.467927 0.360064 0.000368 Ga\n0.359696 0.967559 0.499633 Ga\n0.639935 0.532073 0.499632 Ga\n0.032441 0.640303 0.000368 Ga\n0.532072 0.639935 0.999632 Ga\n0.640303 0.032440 0.500368 Ga\n0.084476 0.583780 0.665881 S\n0.081404 0.082101 0.665881 S\n0.416219 0.915523 0.834119 S\n0.917898 0.918595 0.834119 S\n0.812432 0.154590 0.997839 S\n0.082101 0.081404 0.165881 S\n0.156751 0.314594 0.502161 S\n0.845409 0.187566 0.502161 S\n0.685404 0.843248 0.997839 S\n0.187567 0.845410 0.002161 S\n0.843248 0.685405 0.497839 S\n0.154590 0.812433 0.497839 S\n0.314595 0.156751 0.002161 S\n0.152390 0.341622 0.002171 S\n0.339450 0.650219 0.497829 S\n0.658378 0.847609 0.497829 S\n0.349780 0.660549 0.002171 S\n0.583780 0.084476 0.165881 S\n0.847609 0.658378 0.997829 S\n0.341621 0.152390 0.502171 S\n0.650219 0.339450 0.997829 S\n0.582159 0.082245 0.666502 S\n0.415742 0.415656 0.833497 S\n0.917754 0.417840 0.833498 S\n0.584342 0.584256 0.666503 S\n0.417840 0.917754 0.333498 S\n0.584257 0.584343 0.166503 S\n0.082245 0.582159 0.166503 S\n0.415657 0.415743 0.333498 S\n0.915523 0.416219 0.334119 S\n0.660549 0.349780 0.502171 S\n0.918595 0.917899 0.334120 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"S"
],
"chemical_system": "Ga-S-Sr",
"density": 3.5612084212466573,
"density_atomic": 0.04224928341044348,
"volume": 1325.4662678173972,
"volume_molar": 14.253829352550401,
"formula_full": "Sr8 Ga16 S32",
"formula_reduced": "Sr(GaS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.81797728,
"spacegroup": 70
},
{
"id": "jvasp-79710",
"created_at": "2022-09-04T14:37:17.283291Z",
"updated_at": "2022-09-04T14:37:17.283316Z",
"structure_string": "Na2 Hg1 Bi1\n1.0\n-10.675519 0.010709 -6.146026\n-10.688190 -0.069316 6.167226\n-7.093824 10.097086 -0.058397\nNa Hg Bi\n2 1 1\ndirect\n0.741790 0.000087 0.000088 Na\n0.258210 0.999912 0.999912 Na\n-0.000000 -0.000000 0.000000 Hg\n0.500000 -0.000000 0.000000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Hg",
"Bi"
],
"chemical_system": "Bi-Hg-Na",
"density": 0.5685282849483444,
"density_atomic": 0.0030062630411111847,
"volume": 1330.5555586118994,
"volume_molar": 200.31982157403223,
"formula_full": "Na2 Hg1 Bi1",
"formula_reduced": "Na2HgBi",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0453139124999999,
"spacegroup": 71
},
{
"id": "jvasp-98080",
"created_at": "2022-09-04T14:36:19.468519Z",
"updated_at": "2022-09-04T14:36:19.468536Z",
"structure_string": "Pr16 B40 O84\n1.0\n7.157170 0.011181 0.000000\n-0.532128 9.553768 0.000000\n0.000000 0.000000 19.643236\nPr B O\n16 40 84\ndirect\n0.860120 0.336176 0.082949 Pr\n0.603637 0.675895 0.793777 Pr\n0.103637 0.175895 0.706223 Pr\n0.156408 0.156931 0.919253 Pr\n0.360120 0.836176 0.417051 Pr\n0.139880 0.663824 0.917051 Pr\n0.639880 0.163824 0.582949 Pr\n0.656408 0.656931 0.580747 Pr\n0.396363 0.324105 0.206223 Pr\n0.626444 0.161755 0.799406 Pr\n0.373555 0.838245 0.200594 Pr\n0.343592 0.343069 0.419253 Pr\n0.873556 0.338245 0.299406 Pr\n0.843592 0.843069 0.080747 Pr\n0.896363 0.824106 0.293777 Pr\n0.126444 0.661755 0.700594 Pr\n0.202681 0.601722 0.523882 B\n0.181839 0.118885 0.296952 B\n0.526213 0.056065 0.095031 B\n0.015519 0.054597 0.405911 B\n0.818161 0.881115 0.703048 B\n0.681839 0.618885 0.203048 B\n0.290847 0.879099 0.792781 B\n0.297319 0.898278 0.023882 B\n0.299322 0.361002 0.577179 B\n0.484480 0.445403 0.905912 B\n0.194270 0.633211 0.071438 B\n0.545877 0.545005 0.312521 B\n0.062966 0.545327 0.177031 B\n0.973787 0.443935 0.595031 B\n0.692518 0.604132 0.978717 B\n0.515519 0.554597 0.094089 B\n0.192519 0.104132 0.521283 B\n0.305729 0.866789 0.571438 B\n0.805730 0.366789 0.928562 B\n0.797319 0.398278 0.476118 B\n0.984480 0.945404 0.594089 B\n0.209153 0.620901 0.292781 B\n0.437033 0.954673 0.677031 B\n0.200677 0.138998 0.077179 B\n0.045877 0.045005 0.187479 B\n0.026213 0.556065 0.404969 B\n0.307481 0.395868 0.021283 B\n0.807481 0.895868 0.478717 B\n0.318161 0.381115 0.796953 B\n0.700677 0.638998 0.422821 B\n0.954123 0.954995 0.812521 B\n0.473787 0.943935 0.904969 B\n0.562966 0.045327 0.322969 B\n0.694270 0.133211 0.428562 B\n0.454123 0.454995 0.687479 B\n0.709153 0.120901 0.207219 B\n0.790847 0.379099 0.707220 B\n0.937033 0.454673 0.822969 B\n0.799322 0.861002 0.922822 B\n0.702681 0.101722 0.976118 B\n0.956939 0.914195 0.428557 O\n0.125465 0.356754 0.613991 O\n0.625464 0.856754 0.886010 O\n0.128018 0.017914 0.343305 O\n0.295981 0.972464 0.518209 O\n0.835609 0.226984 0.958225 O\n0.043061 0.085805 0.571443 O\n0.226998 0.080314 0.230494 O\n0.335609 0.726984 0.541775 O\n0.374535 0.143246 0.113990 O\n0.704018 0.027536 0.481791 O\n0.852213 0.132197 0.381320 O\n0.670361 0.775208 0.460272 O\n0.147787 0.867803 0.618680 O\n0.429621 0.094805 0.687146 O\n0.961306 0.873574 0.874809 O\n0.450679 0.603579 0.677293 O\n0.829639 0.724793 0.960272 O\n0.132610 0.139512 0.451887 O\n0.273002 0.419686 0.730494 O\n0.186945 0.025503 0.026366 O\n0.038694 0.126426 0.125192 O\n0.842239 0.372491 0.548009 O\n0.694957 0.756637 0.188096 O\n0.544790 0.085591 0.928083 O\n0.456939 0.414195 0.071443 O\n0.783300 0.236413 0.684304 O\n0.329639 0.224792 0.539729 O\n0.013161 0.597867 0.112927 O\n0.070379 0.405195 0.187146 O\n0.870143 0.481963 0.658918 O\n0.129857 0.518037 0.341083 O\n0.044790 0.585591 0.571918 O\n0.587308 0.138473 0.270338 O\n0.647787 0.367803 0.881320 O\n0.632609 0.639512 0.048113 O\n0.391046 0.579324 0.265168 O\n0.371982 0.482086 0.843305 O\n0.455209 0.914409 0.071917 O\n0.342239 0.872491 0.951992 O\n0.813055 0.974497 0.973634 O\n0.513162 0.097867 0.387073 O\n0.871982 0.982086 0.656695 O\n0.955210 0.414409 0.428083 O\n0.283300 0.736413 0.815697 O\n0.194957 0.256637 0.311904 O\n0.087308 0.638473 0.229663 O\n0.305042 0.243363 0.811904 O\n0.664390 0.273016 0.458225 O\n0.313055 0.474497 0.526367 O\n0.170361 0.275208 0.039729 O\n0.716700 0.263587 0.184304 O\n0.795982 0.472464 0.981791 O\n0.805042 0.743363 0.688096 O\n0.543061 0.585805 0.928557 O\n0.108954 0.920677 0.765168 O\n0.486838 0.902133 0.612927 O\n0.049321 0.896421 0.177293 O\n0.461306 0.373574 0.625192 O\n0.412691 0.861527 0.729663 O\n0.370143 0.981963 0.841083 O\n0.367390 0.360489 0.951887 O\n0.204018 0.527536 0.018209 O\n0.867390 0.860489 0.548113 O\n0.538694 0.626426 0.374808 O\n0.874535 0.643246 0.386010 O\n0.986838 0.402133 0.887073 O\n0.773001 0.919686 0.769506 O\n0.891046 0.079324 0.234832 O\n0.628018 0.517914 0.156695 O\n0.912691 0.361527 0.770338 O\n0.629857 0.018037 0.158917 O\n0.929621 0.594805 0.812854 O\n0.657760 0.127509 0.048009 O\n0.164390 0.773016 0.041775 O\n0.352213 0.632197 0.118680 O\n0.950679 0.103579 0.822707 O\n0.726998 0.580314 0.269506 O\n0.216699 0.763587 0.315697 O\n0.157760 0.627509 0.451992 O\n0.686944 0.525503 0.473634 O\n0.608954 0.420676 0.734832 O\n0.570379 0.905195 0.312854 O\n0.549321 0.396421 0.322707 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Pr",
"B",
"O"
],
"chemical_system": "B-O-Pr",
"density": 4.982938981408574,
"density_atomic": 0.10422242891153416,
"volume": 1343.280918148957,
"volume_molar": 5.778161978082184,
"formula_full": "Pr16 B40 O84",
"formula_reduced": "Pr4B10O21",
"formula_anonymous": "A4B10C21",
"energy_above_hull": 3.688649963809525,
"spacegroup": 14
},
{
"id": "jvasp-97915",
"created_at": "2022-09-04T14:35:41.052566Z",
"updated_at": "2022-09-04T14:35:41.052599Z",
"structure_string": "Ba14 Na14 Li1 N6\n1.0\n10.725912 0.000000 6.192608\n3.575304 10.112487 6.192608\n0.000000 0.000000 12.385216\nBa Na Li N\n14 14 1 6\ndirect\n0.315446 0.894851 0.894852 Ba\n0.105149 0.684554 0.105149 Ba\n0.105149 0.105149 0.684554 Ba\n0.684553 0.105149 0.105149 Ba\n0.105149 0.105149 0.105149 Ba\n0.706876 0.293124 0.293124 Ba\n0.894851 0.894851 0.315447 Ba\n0.706876 0.293124 0.706877 Ba\n0.894851 0.315447 0.894852 Ba\n0.293123 0.293124 0.706877 Ba\n0.293123 0.706877 0.293124 Ba\n0.293123 0.706877 0.706877 Ba\n0.894851 0.894851 0.894852 Ba\n0.706876 0.706877 0.293124 Ba\n-0.000000 0.500000 0.500000 Na\n-0.000000 -0.000000 0.500000 Na\n0.500000 -0.000000 0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.328950 0.328951 0.328951 Na\n0.013148 0.328951 0.328951 Na\n0.328951 0.013148 0.328951 Na\n0.986852 0.671050 0.671050 Na\n0.671049 0.671050 0.671050 Na\n0.500000 -0.000000 0.500000 Na\n0.328950 0.328951 0.013148 Na\n0.671049 0.986852 0.671050 Na\n0.671049 0.671050 0.986853 Na\n0.000000 0.000000 0.000000 Li\n0.149745 0.149745 0.850255 N\n0.850254 0.149745 0.149746 N\n0.850254 0.850255 0.149746 N\n0.850254 0.149745 0.850255 N\n0.149745 0.850255 0.850255 N\n0.149745 0.850255 0.149746 N\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Li",
"N"
],
"chemical_system": "Ba-Li-N-Na",
"density": 2.886805686751919,
"density_atomic": 0.026053870692881943,
"volume": 1343.3704501175016,
"volume_molar": 23.114188409806154,
"formula_full": "Ba14 Na14 Li1 N6",
"formula_reduced": "Ba14Na14LiN6",
"formula_anonymous": "AB6C14D14",
"energy_above_hull": 0.6668185451428571,
"spacegroup": 225
},
{
"id": "jvasp-31825",
"created_at": "2022-09-04T14:37:59.133094Z",
"updated_at": "2022-09-04T14:37:59.133125Z",
"structure_string": "Al6 Br24\n1.0\n12.409016 0.000000 -0.000000\n6.204508 10.746522 -0.000000\n6.204508 3.582174 10.131918\nAl Br\n6 24\ndirect\n0.250000 0.250000 0.750000 Al\n0.750001 0.250000 0.750000 Al\n0.750001 0.750000 0.250000 Al\n0.250001 0.749999 0.750000 Al\n0.250000 0.750000 0.250000 Al\n0.750000 0.250000 0.250000 Al\n0.286756 0.067019 0.713245 Br\n0.786756 0.213244 0.567020 Br\n0.786756 0.567019 0.432981 Br\n0.713245 0.286755 0.067020 Br\n0.213245 0.432980 0.567020 Br\n0.432981 0.786755 0.567020 Br\n0.067020 0.713244 0.286755 Br\n0.432981 0.567019 0.213245 Br\n0.567020 0.786755 0.213245 Br\n0.213245 0.567019 0.786756 Br\n0.432981 0.213244 0.786756 Br\n0.713245 0.067019 0.932981 Br\n0.713245 0.932980 0.286755 Br\n0.567020 0.432980 0.786756 Br\n0.786756 0.432980 0.213245 Br\n0.286756 0.713244 0.932981 Br\n0.067020 0.932980 0.713245 Br\n0.286756 0.932980 0.067020 Br\n0.067020 0.286755 0.932981 Br\n0.932981 0.286755 0.713245 Br\n0.932981 0.713244 0.067020 Br\n0.932981 0.067019 0.286755 Br\n0.213245 0.786755 0.432981 Br\n0.567020 0.213244 0.432981 Br\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Al",
"Br"
],
"chemical_system": "Al-Br",
"density": 2.5558118483215737,
"density_atomic": 0.02220364687839022,
"volume": 1351.1293961893084,
"volume_molar": 27.122304696086076,
"formula_full": "Al6 Br24",
"formula_reduced": "AlBr4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.144219844,
"spacegroup": 226
},
{
"id": "jvasp-5677",
"created_at": "2022-09-04T14:36:45.389458Z",
"updated_at": "2022-09-04T14:36:45.389467Z",
"structure_string": "Al16 Te24\n1.0\n0.000000 7.266691 -0.020945\n12.947807 0.000000 0.000000\n0.000000 0.024808 -14.375663\nAl Te\n16 24\ndirect\n0.418392 0.249668 0.686538 Al\n0.569076 0.431784 0.317572 Al\n0.430925 0.931784 0.182428 Al\n0.569076 0.068216 0.817572 Al\n0.920232 0.092273 0.193848 Al\n0.079768 0.592273 0.306152 Al\n0.079768 0.907727 0.806152 Al\n0.920232 0.407727 0.693848 Al\n0.430925 0.568216 0.682428 Al\n0.069199 0.908778 0.325975 Al\n0.069199 0.591222 0.825975 Al\n0.930801 0.091222 0.674025 Al\n0.418392 0.250332 0.186538 Al\n0.581608 0.750332 0.313462 Al\n0.581608 0.749668 0.813462 Al\n0.930801 0.408778 0.174025 Al\n0.088409 0.918807 0.626917 Te\n0.088409 0.581193 0.126917 Te\n0.911591 0.081193 0.373084 Te\n0.595156 0.405805 0.602545 Te\n0.573567 0.072067 0.629071 Te\n0.404844 0.594195 0.397455 Te\n0.595156 0.094195 0.102545 Te\n0.426434 0.572067 0.870929 Te\n0.911591 0.418807 0.873083 Te\n0.404844 0.905805 0.897455 Te\n0.926270 0.413822 0.362261 Te\n0.090654 0.242957 0.098725 Te\n0.073730 0.586178 0.637740 Te\n0.926270 0.086178 0.862260 Te\n0.416634 0.258372 0.365548 Te\n0.583366 0.758372 0.134452 Te\n0.583367 0.741629 0.634452 Te\n0.416634 0.241628 0.865548 Te\n0.426433 0.927933 0.370929 Te\n0.909346 0.742957 0.401275 Te\n0.909346 0.757043 0.901275 Te\n0.090655 0.257043 0.598725 Te\n0.073730 0.913822 0.137740 Te\n0.573567 0.427933 0.129071 Te\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"Te"
],
"chemical_system": "Al-Te",
"density": 4.289694540130683,
"density_atomic": 0.029573406837190664,
"volume": 1352.5665210034967,
"volume_molar": 20.363364941866386,
"formula_full": "Al16 Te24",
"formula_reduced": "Al2Te3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.2046777800000004,
"spacegroup": 14
},
{
"id": "jvasp-77127",
"created_at": "2022-09-04T14:37:14.281319Z",
"updated_at": "2022-09-04T14:37:14.281328Z",
"structure_string": "Y2 Al1 Tl1\n1.0\n-10.068347 0.000003 -5.812957\n-10.584581 -0.031449 6.707098\n-6.869486 10.476425 0.272367\nY Al Tl\n2 1 1\ndirect\n0.755141 -0.000000 -0.000000 Y\n0.244859 0.000000 -0.000000 Y\n0.000000 0.000000 -0.000000 Al\n0.500000 0.000000 -0.000000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Al",
"Tl"
],
"chemical_system": "Al-Tl-Y",
"density": 0.5020349677886424,
"density_atomic": 0.0029555215984322005,
"volume": 1353.399008189234,
"volume_molar": 203.758983293999,
"formula_full": "Y2 Al1 Tl1",
"formula_reduced": "Y2AlTl",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.287636575,
"spacegroup": 71
},
{
"id": "jvasp-96952",
"created_at": "2022-09-04T14:36:34.501824Z",
"updated_at": "2022-09-04T14:36:34.501847Z",
"structure_string": "Ba16 Zn8 B16 O48\n1.0\n8.781782 0.000000 0.000000\n0.000000 10.270129 0.000000\n0.000000 0.000000 15.023030\nBa Zn B O\n16 8 16 48\ndirect\n0.131411 0.626872 0.385775 Ba\n0.325709 0.890402 0.619200 Ba\n0.868589 0.626872 0.885775 Ba\n0.686767 0.915306 0.402572 Ba\n0.313233 0.915306 0.902572 Ba\n0.325709 0.390402 0.880800 Ba\n0.313233 0.415306 0.597428 Ba\n0.674291 0.390402 0.380800 Ba\n0.210389 0.176689 0.385834 Ba\n0.674291 0.890402 0.119200 Ba\n0.868589 0.126872 0.614225 Ba\n0.686767 0.415306 0.097428 Ba\n0.789611 0.176689 0.885834 Ba\n0.210389 0.676689 0.114166 Ba\n0.131411 0.126872 0.114225 Ba\n0.789611 0.676689 0.614166 Ba\n0.504714 0.149715 0.209846 Zn\n0.495286 0.649715 0.790154 Zn\n0.495286 0.149715 0.709846 Zn\n0.989229 0.402874 0.726303 Zn\n0.989229 0.902874 0.773697 Zn\n0.010771 0.902874 0.273697 Zn\n0.504714 0.649715 0.290154 Zn\n0.010771 0.402874 0.226303 Zn\n0.009187 0.919075 0.486008 B\n0.655011 0.412002 0.734053 B\n0.344989 0.912002 0.265947 B\n0.839066 0.658290 0.248436 B\n0.440453 0.671379 0.488594 B\n0.009187 0.419075 0.013992 B\n0.440453 0.171379 0.011406 B\n0.990813 0.419075 0.513992 B\n0.344989 0.412002 0.234053 B\n0.160933 0.658290 0.748436 B\n0.160933 0.158290 0.751564 B\n0.559546 0.671379 0.988594 B\n0.990813 0.919075 0.986008 B\n0.839066 0.158290 0.251564 B\n0.559546 0.171379 0.511406 B\n0.655011 0.912002 0.765947 B\n0.698294 0.660763 0.033092 O\n0.705409 0.725867 0.266776 O\n0.874942 0.504139 0.492801 O\n0.006477 0.862034 0.901484 O\n0.341701 0.277296 0.230552 O\n0.789616 0.980412 0.754150 O\n0.548111 0.259485 0.982516 O\n0.030740 0.727230 0.725946 O\n0.874942 0.004139 0.007199 O\n0.993522 0.862034 0.401484 O\n0.843263 0.023773 0.245411 O\n0.210384 0.480412 0.245850 O\n0.705409 0.225867 0.233224 O\n0.125057 0.504139 0.992801 O\n0.156737 0.523773 0.754589 O\n0.843263 0.523773 0.254589 O\n0.294591 0.725867 0.766776 O\n0.156737 0.023773 0.745411 O\n0.969260 0.227230 0.274054 O\n0.105567 0.391034 0.454062 O\n0.548111 0.759485 0.517484 O\n0.894433 0.891034 0.545938 O\n0.894433 0.391034 0.954062 O\n0.993522 0.362034 0.098516 O\n0.464455 0.090110 0.085500 O\n0.658298 0.777296 0.769448 O\n0.341701 0.777296 0.269448 O\n0.479653 0.981754 0.274140 O\n0.969260 0.727230 0.225946 O\n0.294591 0.225867 0.733224 O\n0.535544 0.590110 0.914500 O\n0.789616 0.480412 0.745850 O\n0.520347 0.981754 0.774139 O\n0.698294 0.160763 0.466908 O\n0.105567 0.891034 0.045938 O\n0.479653 0.481754 0.225860 O\n0.125057 0.004139 0.507199 O\n0.464455 0.590110 0.414500 O\n0.535544 0.090110 0.585500 O\n0.301706 0.160763 0.966908 O\n0.030740 0.227230 0.774054 O\n0.520347 0.481754 0.725860 O\n0.451889 0.259485 0.482516 O\n0.451889 0.759485 0.017484 O\n0.301706 0.660763 0.533092 O\n0.006477 0.362034 0.598516 O\n0.210384 0.980412 0.254150 O\n0.658298 0.277296 0.730552 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"B",
"O"
],
"chemical_system": "B-Ba-O-Zn",
"density": 4.487311956289553,
"density_atomic": 0.06494812039239488,
"volume": 1354.927586330957,
"volume_molar": 9.272232550559176,
"formula_full": "Ba16 Zn8 B16 O48",
"formula_reduced": "Ba2Zn(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.1031180460606063,
"spacegroup": 29
},
{
"id": "jvasp-97660",
"created_at": "2022-09-04T14:35:51.074235Z",
"updated_at": "2022-09-04T14:35:51.074257Z",
"structure_string": "Ba14 Na14 Ca1 N6\n1.0\n10.763340 -0.000000 6.214217\n3.587780 10.147774 6.214217\n0.000000 0.000000 12.428434\nBa Na Ca N\n14 14 1 6\ndirect\n0.290573 0.709427 0.709428 Ba\n0.709428 0.709427 0.290573 Ba\n0.290573 0.709427 0.290573 Ba\n0.709428 0.290572 0.709428 Ba\n0.709428 0.290572 0.290573 Ba\n0.108385 0.108385 0.108385 Ba\n0.891615 0.891615 0.325155 Ba\n0.325155 0.891615 0.891615 Ba\n0.891615 0.325155 0.891615 Ba\n0.674845 0.108385 0.108385 Ba\n0.108385 0.674845 0.108385 Ba\n0.108385 0.108385 0.674845 Ba\n0.891615 0.891615 0.891615 Ba\n0.290573 0.290572 0.709427 Ba\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.670205 0.670204 0.670205 Na\n0.329795 0.329795 0.010614 Na\n0.500000 0.000000 0.000000 Na\n0.010614 0.329795 0.329795 Na\n0.670205 0.989386 0.670205 Na\n0.329795 0.010614 0.329795 Na\n0.670205 0.670204 0.989386 Na\n0.329795 0.329795 0.329795 Na\n0.000000 0.000000 0.500000 Na\n0.989386 0.670204 0.670205 Na\n0.000000 0.000000 0.000000 Ca\n0.146036 0.853964 0.853964 N\n0.146036 0.146036 0.853964 N\n0.853964 0.853964 0.146036 N\n0.146036 0.853964 0.146036 N\n0.853964 0.146036 0.853964 N\n0.853964 0.146036 0.146036 N\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Ca",
"N"
],
"chemical_system": "Ba-Ca-N-Na",
"density": 2.8973298641868506,
"density_atomic": 0.02578302015730885,
"volume": 1357.4825519452718,
"volume_molar": 23.357002877309824,
"formula_full": "Ba14 Na14 Ca1 N6",
"formula_reduced": "Ba14Na14CaN6",
"formula_anonymous": "AB6C14D14",
"energy_above_hull": 0.6243748428571428,
"spacegroup": 225
},
{
"id": "jvasp-91407",
"created_at": "2022-09-04T14:35:56.841580Z",
"updated_at": "2022-09-04T14:35:56.841604Z",
"structure_string": "Rb8 Sn8 S32\n1.0\n9.397287 0.000000 -2.878212\n0.000000 10.138545 0.000000\n-0.117193 0.000000 14.308868\nRb Sn S\n8 8 32\ndirect\n0.532076 0.225278 0.912535 Rb\n0.967925 0.725278 0.587465 Rb\n0.467925 0.774721 0.087465 Rb\n0.032075 0.274722 0.412535 Rb\n0.851034 0.132946 0.704769 Rb\n0.648967 0.632946 0.795231 Rb\n0.148966 0.867053 0.295231 Rb\n0.351034 0.367054 0.204769 Rb\n0.025679 0.173810 0.015007 Sn\n0.406695 -0.000004 0.596938 Sn\n0.906695 0.500003 0.096938 Sn\n0.593305 0.000004 0.403063 Sn\n0.525679 0.326189 0.515007 Sn\n0.974322 0.826189 0.984993 Sn\n0.474321 0.673810 0.484993 Sn\n0.093305 0.499996 0.903063 Sn\n0.490131 0.769013 0.332487 S\n0.990131 0.730986 0.832487 S\n0.509870 0.230987 0.667514 S\n0.687360 0.142712 0.190214 S\n0.812640 0.642711 0.309786 S\n0.312640 0.857288 0.809786 S\n0.306082 0.657220 0.769596 S\n0.693918 0.342780 0.230405 S\n0.806082 0.842779 0.269596 S\n0.193918 0.157220 0.730405 S\n0.646341 0.446246 0.100978 S\n0.853660 0.946245 0.399023 S\n0.009869 0.269013 0.167514 S\n0.187360 0.357288 0.690214 S\n0.007836 0.432851 0.715600 S\n0.329482 0.462878 0.419068 S\n0.992164 0.567149 0.284401 S\n0.507836 0.067149 0.215600 S\n0.140563 0.602483 0.076683 S\n0.359437 0.102483 0.423317 S\n0.859437 0.397516 0.923317 S\n0.640564 0.897516 0.576683 S\n0.353660 0.553754 0.899023 S\n0.170518 0.962878 0.080933 S\n0.670518 0.537121 0.580933 S\n0.829483 0.037121 0.919068 S\n0.714346 0.225868 0.460664 S\n0.785654 0.725868 0.039337 S\n0.285654 0.774132 0.539337 S\n0.214346 0.274132 0.960664 S\n0.492164 0.932851 0.784401 S\n0.146341 0.053754 0.600978 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"S"
],
"chemical_system": "Rb-S-Sn",
"density": 3.2475577730177587,
"density_atomic": 0.035297881363858696,
"volume": 1359.8549869099772,
"volume_molar": 17.06091280074967,
"formula_full": "Rb8 Sn8 S32",
"formula_reduced": "RbSnS4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.1962886166666669,
"spacegroup": 14
},
{
"id": "jvasp-33078",
"created_at": "2022-09-04T14:37:08.722453Z",
"updated_at": "2022-09-04T14:37:08.722473Z",
"structure_string": "Al6 Bi10 Br24\n1.0\n10.820129 0.111962 6.429685\n3.712224 10.164011 6.429685\n0.158338 0.111962 12.585347\nAl Bi Br\n6 10 24\ndirect\n0.769900 0.730100 0.250000 Al\n0.250000 0.769900 0.730100 Al\n0.230100 0.269900 0.750000 Al\n0.269900 0.750000 0.230100 Al\n0.730100 0.250000 0.769900 Al\n0.750000 0.230100 0.269900 Al\n0.250000 0.405321 0.094679 Bi\n0.094679 0.250000 0.405321 Bi\n0.405321 0.094679 0.250000 Bi\n0.750000 0.594678 0.905321 Bi\n0.327315 0.327314 0.327314 Bi\n0.594679 0.905321 0.750000 Bi\n0.827315 0.827314 0.827314 Bi\n0.672685 0.672685 0.672685 Bi\n0.172685 0.172685 0.172685 Bi\n0.905321 0.750000 0.594678 Bi\n0.309237 0.932317 0.039624 Br\n0.595648 0.771375 0.200561 Br\n0.799439 0.404352 0.228624 Br\n0.039625 0.309237 0.932318 Br\n0.690763 0.067682 0.960375 Br\n0.299439 0.728625 0.904352 Br\n0.190763 0.460375 0.567683 Br\n0.932318 0.039624 0.309237 Br\n0.904352 0.299439 0.728625 Br\n0.960375 0.690762 0.067682 Br\n0.728625 0.904352 0.299439 Br\n0.809237 0.539624 0.432317 Br\n0.567683 0.190762 0.460375 Br\n0.771375 0.200561 0.595648 Br\n0.700561 0.271375 0.095648 Br\n0.460375 0.567682 0.190762 Br\n0.539625 0.432317 0.809237 Br\n0.228625 0.799439 0.404352 Br\n0.432317 0.809237 0.539624 Br\n0.404352 0.228625 0.799439 Br\n0.067682 0.960375 0.690763 Br\n0.200561 0.595648 0.771375 Br\n0.095648 0.700561 0.271375 Br\n0.271375 0.095648 0.700561 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Bi",
"Br"
],
"chemical_system": "Al-Bi-Br",
"density": 5.077678694498043,
"density_atomic": 0.029336187287223415,
"volume": 1363.5037030671303,
"volume_molar": 20.52802806662876,
"formula_full": "Al6 Bi10 Br24",
"formula_reduced": "Al3Bi5Br12",
"formula_anonymous": "A3B5C12",
"energy_above_hull": 0.4991759579999999,
"spacegroup": 167
}
]
}