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{
"id": "jvasp-9920",
"created_at": "2022-09-04T14:38:05.896130Z",
"updated_at": "2022-09-04T14:38:05.896157Z",
"structure_string": "Ca2 Bi4 O8\n1.0\n3.400426 0.000000 0.000000\n-1.700213 5.730999 0.000000\n-0.000000 -0.000000 11.351154\nCa Bi O\n2 4 8\ndirect\n0.384240 0.768479 0.750000 Ca\n0.615762 0.231522 0.250000 Ca\n0.868007 0.736014 0.077558 Bi\n0.131995 0.263987 0.922442 Bi\n0.868007 0.736014 0.422442 Bi\n0.131995 0.263987 0.577557 Bi\n0.224488 0.448978 0.378336 O\n0.775514 0.551023 0.621663 O\n0.775514 0.551023 0.878336 O\n0.224488 0.448978 0.121663 O\n0.974983 0.949964 0.250000 O\n0.025019 0.050037 0.750000 O\n0.500001 -0.000000 0.000000 O\n0.500001 -0.000000 0.500000 O\n",
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{
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"structure_string": "Al8 Si4 O20\n1.0\n5.290964 0.060637 0.645096\n-1.275523 7.981473 -2.659840\n0.897797 -0.253950 8.471036\nAl Si O\n8 4 20\ndirect\n0.783678 0.830006 0.313056 Al\n0.262331 0.993532 0.944225 Al\n0.672051 0.190027 0.808338 Al\n0.327950 0.809973 0.191663 Al\n0.875973 0.817931 0.670764 Al\n0.737670 0.006468 0.055776 Al\n0.124027 0.182069 0.329237 Al\n0.216323 0.169994 0.686945 Al\n0.576906 0.392120 0.574395 Si\n0.011504 0.455156 0.674076 Si\n0.423094 0.607880 0.425606 Si\n0.988497 0.544844 0.325925 Si\n0.878484 0.295997 0.509752 O\n0.788143 0.574299 0.686833 O\n0.909784 0.041167 0.678297 O\n0.211858 0.425701 0.313168 O\n0.950268 0.872052 0.878943 O\n0.649448 0.770021 0.515416 O\n0.680760 0.463415 0.380140 O\n0.090216 0.958833 0.321704 O\n0.319241 0.536585 0.619861 O\n0.411559 0.846781 0.991253 O\n0.121516 0.704003 0.490249 O\n0.499059 0.331198 0.752534 O\n0.500941 0.668802 0.247467 O\n0.049732 0.127948 0.121057 O\n0.375744 0.040675 0.748949 O\n0.350552 0.229979 0.484585 O\n0.588441 0.153219 0.008748 O\n0.008532 0.646729 0.193728 O\n-0.008531 0.353270 0.806272 O\n0.624256 0.959325 0.251052 O\n",
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"volume": 350.25207374930966,
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"formula_full": "Al8 Si4 O20",
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"spacegroup": 2
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{
"id": "jvasp-99191",
"created_at": "2022-09-04T14:36:35.661021Z",
"updated_at": "2022-09-04T14:36:35.661048Z",
"structure_string": "K4 P4 Pb4 S16\n1.0\n6.613306 0.000000 0.000000\n0.000000 6.643420 0.000000\n0.000000 0.000000 16.562063\nK P Pb S\n4 4 4 16\ndirect\n0.976434 0.250000 0.788767 K\n0.523567 0.250000 0.288767 K\n0.023567 0.750000 0.211233 K\n0.476434 0.750000 0.711232 K\n0.721967 0.750000 0.402617 P\n0.778034 0.750000 0.902617 P\n0.221967 0.250000 0.097383 P\n0.278033 0.250000 0.597383 P\n0.718410 0.250000 0.023527 Pb\n0.281591 0.750000 0.976473 Pb\n0.781591 0.250000 0.523527 Pb\n0.218410 0.750000 0.476473 Pb\n0.398798 0.002528 0.121800 S\n0.527660 0.250000 0.670697 S\n0.972341 0.250000 0.170697 S\n0.852145 0.750000 0.024336 S\n0.601203 0.502528 0.878200 S\n0.647856 0.750000 0.524336 S\n0.898798 0.502528 0.378200 S\n0.472340 0.750000 0.329303 S\n0.601203 0.997472 0.878200 S\n0.398798 0.497472 0.121800 S\n0.101202 0.497472 0.621800 S\n0.352145 0.250000 0.475664 S\n0.898798 0.997472 0.378200 S\n0.147855 0.250000 0.975664 S\n0.101202 0.002528 0.621800 S\n0.027660 0.750000 0.829302 S\n",
"nsites": 28,
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"elements": [
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"volume": 727.653730220133,
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{
"id": "jvasp-99190",
"created_at": "2022-09-04T14:36:32.172566Z",
"updated_at": "2022-09-04T14:36:32.172591Z",
"structure_string": "Na12 V4 S12 O4\n1.0\n5.905700 -0.000000 0.000000\n0.000000 9.640331 0.000000\n0.000000 0.000000 11.844491\nNa V S O\n12 4 12 4\ndirect\n0.249080 0.456039 0.130276 Na\n0.233980 0.750000 0.369614 Na\n0.250920 0.956039 0.630276 Na\n0.749081 0.043961 0.369723 Na\n0.266020 0.250000 0.869614 Na\n0.249080 0.043961 0.130276 Na\n0.250920 0.543961 0.630276 Na\n0.733980 0.750000 0.130386 Na\n0.749081 0.456039 0.369723 Na\n0.750920 0.956039 0.869723 Na\n0.766020 0.250000 0.630386 Na\n0.750920 0.543961 0.869723 Na\n0.655802 0.750000 0.547078 V\n0.844198 0.250000 0.047079 V\n0.344198 0.250000 0.452921 V\n0.155802 0.750000 0.952921 V\n0.749879 0.750000 0.367852 S\n0.272242 0.559167 0.873893 S\n0.272242 0.940832 0.873893 S\n0.772242 0.940832 0.626107 S\n0.727758 0.059168 0.126107 S\n0.772242 0.559167 0.626107 S\n0.750122 0.250000 0.867851 S\n0.227758 0.440832 0.373893 S\n0.250122 0.250000 0.632149 S\n0.227758 0.059168 0.373893 S\n0.249879 0.750000 0.132148 S\n0.727758 0.440832 0.126107 S\n0.870130 0.750000 0.947223 O\n0.629870 0.250000 0.447223 O\n0.370130 0.750000 0.552777 O\n0.129870 0.250000 0.052777 O\n",
"nsites": 32,
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"O"
],
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"density_atomic": 0.047453718393796786,
"volume": 674.3412546609432,
"volume_molar": 12.690556112010018,
"formula_full": "Na12 V4 S12 O4",
"formula_reduced": "Na3VS3O",
"formula_anonymous": "ABC3D3",
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"spacegroup": 62
},
{
"id": "jvasp-9919",
"created_at": "2022-09-04T14:38:09.598787Z",
"updated_at": "2022-09-04T14:38:09.598809Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n5.962776 0.002032 0.003819\n-2.856947 5.233793 -0.003481\n-2.857692 -1.844159 4.897494\nMn Zn O\n4 2 8\ndirect\n0.499999 0.500001 0.499998 Mn\n0.000002 0.000000 0.500000 Mn\n0.499994 0.499997 -0.000002 Mn\n-0.000002 0.500002 0.499999 Mn\n0.749992 0.125004 0.874990 Zn\n0.250009 0.874996 0.125012 Zn\n0.483772 0.282053 0.234090 O\n0.952037 0.701706 0.717945 O\n0.547969 0.765902 0.249693 O\n0.983777 0.249677 0.701716 O\n0.452028 0.234094 0.750306 O\n0.047963 0.298293 0.282055 O\n0.016227 0.750323 0.298286 O\n0.516229 0.717946 0.765908 O\n",
"nsites": 14,
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"elements": [
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"density": 5.197086116646446,
"density_atomic": 0.09155826902051174,
"volume": 152.90808956713227,
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"formula_full": "Mn4 Zn2 O8",
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"spacegroup": 88
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{
"id": "jvasp-99185",
"created_at": "2022-09-04T14:36:34.097808Z",
"updated_at": "2022-09-04T14:36:34.097820Z",
"structure_string": "Ba8 H16 O16\n1.0\n9.009845 0.000000 -0.961050\n0.000000 8.102666 0.000000\n-0.034668 0.000000 6.944317\nBa H O\n8 16 16\ndirect\n0.899086 0.125246 0.256650 Ba\n0.399085 0.374755 0.756650 Ba\n0.100915 0.874755 0.743350 Ba\n0.600915 0.625246 0.243350 Ba\n0.334116 0.031074 0.247074 Ba\n0.834116 0.468926 0.747074 Ba\n0.665884 0.968927 0.752926 Ba\n0.165884 0.531074 0.252926 Ba\n0.096608 0.241618 0.559085 H\n0.596609 0.258382 0.059085 H\n0.903392 0.758383 0.440915 H\n0.403392 0.741618 0.940916 H\n0.129247 0.268891 0.948843 H\n0.370753 0.768891 0.551158 H\n0.870753 0.731110 0.051158 H\n0.629247 0.231109 0.448842 H\n0.969091 0.159328 0.779630 H\n0.530909 0.659329 0.720371 H\n0.030909 0.840672 0.220371 H\n0.792841 0.402494 0.105868 H\n0.292840 0.097507 0.605868 H\n0.207160 0.597507 0.894133 H\n0.707160 0.902494 0.394133 H\n0.469091 0.340672 0.279629 H\n0.824166 0.748559 0.527020 O\n0.324166 0.751442 0.027019 O\n0.601877 0.342632 0.487600 O\n0.101876 0.157368 0.987601 O\n0.398124 0.657368 0.512400 O\n0.898124 0.842632 0.012400 O\n0.409191 0.350158 0.150348 O\n0.870397 0.478165 0.167436 O\n0.590809 0.649843 0.849652 O\n0.090809 0.850158 0.349652 O\n0.370397 0.021836 0.667436 O\n0.129603 0.521836 0.832565 O\n0.629603 0.978165 0.332564 O\n0.675834 0.248559 0.972981 O\n0.909191 0.149843 0.650349 O\n0.175834 0.251442 0.472981 O\n",
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"elements": [
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],
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"density": 4.49219539730163,
"density_atomic": 0.07894352679780937,
"volume": 506.691322550717,
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"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 14
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{
"id": "jvasp-9918",
"created_at": "2022-09-04T14:38:08.032412Z",
"updated_at": "2022-09-04T14:38:08.032430Z",
"structure_string": "Zn2 Sb4 O8\n1.0\n3.379191 -0.000000 -0.000000\n-1.689595 5.041301 -0.000000\n0.000000 0.000000 14.585931\nZn Sb O\n2 4 8\ndirect\n0.417395 0.834792 0.750000 Zn\n0.582603 0.165208 0.250000 Zn\n0.862783 0.725569 0.062703 Sb\n0.137215 0.274431 0.937297 Sb\n0.862783 0.725569 0.437297 Sb\n0.137215 0.274431 0.562703 Sb\n0.220476 0.440953 0.434028 O\n0.779522 0.559047 0.565972 O\n0.779522 0.559047 0.934028 O\n0.220476 0.440953 0.065972 O\n0.034708 0.069417 0.250000 O\n-0.034708 -0.069417 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
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"density": 4.984400508732156,
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"volume": 248.47890420901498,
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"formula_full": "Zn2 Sb4 O8",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 1.6797837999999998,
"spacegroup": 63
},
{
"id": "jvasp-9917",
"created_at": "2022-09-04T14:38:32.920480Z",
"updated_at": "2022-09-04T14:38:32.920506Z",
"structure_string": "Ca2 Sb4 O8\n1.0\n3.332910 -0.000000 0.000000\n-1.666456 5.589285 -0.000000\n-0.000000 0.000000 11.150973\nCa Sb O\n2 4 8\ndirect\n0.383412 0.766826 0.750000 Ca\n0.616586 0.233174 0.250000 Ca\n0.868216 0.736435 0.078479 Sb\n0.131783 0.263565 0.921521 Sb\n0.868216 0.736435 0.421521 Sb\n0.131783 0.263565 0.578479 Sb\n0.228919 0.457840 0.376854 O\n0.771079 0.542160 0.623146 O\n0.771079 0.542160 0.876854 O\n0.228919 0.457840 0.123146 O\n0.965432 0.930868 0.250000 O\n0.034566 0.069131 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
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"density": 5.557260534773063,
"density_atomic": 0.06739620304276901,
"volume": 207.72683575535743,
"volume_molar": 8.935430318201167,
"formula_full": "Ca2 Sb4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
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{
"id": "jvasp-99163",
"created_at": "2022-09-04T14:36:31.634889Z",
"updated_at": "2022-09-04T14:36:31.634928Z",
"structure_string": "Li12 Br6 N2\n1.0\n6.180680 0.000000 -0.033418\n0.000000 6.281096 0.000000\n-0.020883 0.000000 8.975145\nLi Br N\n12 6 2\ndirect\n0.398977 0.430292 0.695829 Li\n0.337170 0.264225 0.422454 Li\n0.837170 0.235775 0.922454 Li\n0.601024 0.569709 0.304171 Li\n0.662831 0.735775 0.577546 Li\n0.101024 0.930292 0.804172 Li\n0.898976 0.069709 0.195828 Li\n0.750484 0.330121 0.535649 Li\n0.249517 0.669879 0.464351 Li\n0.250483 0.169879 0.035649 Li\n0.749517 0.830121 0.964351 Li\n0.162831 0.764226 0.077546 Li\n0.007113 0.480590 0.256667 Br\n0.992888 0.519410 0.743333 Br\n0.507113 0.019410 0.756667 Br\n0.492887 0.980591 0.243333 Br\n0.500000 0.500000 -0.000000 Br\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 20,
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"elements": [
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"Br",
"N"
],
"chemical_system": "Br-Li-N",
"density": 2.8153343756028373,
"density_atomic": 0.05740137498558918,
"volume": 348.4237094498359,
"volume_molar": 10.49128311214127,
"formula_full": "Li12 Br6 N2",
"formula_reduced": "Li6Br3N",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.9655645565,
"spacegroup": 14
},
{
"id": "jvasp-99160",
"created_at": "2022-09-04T14:36:32.211697Z",
"updated_at": "2022-09-04T14:36:32.211727Z",
"structure_string": "Al4 Tl4 Br16\n1.0\n7.407741 0.000000 0.000000\n0.000000 8.221310 -2.502630\n0.000000 0.146377 13.267560\nAl Tl Br\n4 4 16\ndirect\n0.783332 0.289113 0.546677 Al\n0.216668 0.710888 0.453323 Al\n0.783332 0.710888 0.953323 Al\n0.216668 0.289112 0.046677 Al\n0.107111 0.000000 0.250000 Tl\n0.358739 0.500000 0.750000 Tl\n0.641261 0.500000 0.250000 Tl\n0.892889 0.000000 0.750000 Tl\n0.256319 0.202298 0.864971 Br\n0.733071 0.434295 0.893122 Br\n0.743681 0.202298 0.364971 Br\n0.425964 0.847023 0.377609 Br\n0.743681 0.797703 0.135030 Br\n0.071082 0.782299 0.911665 Br\n0.256319 0.797703 0.635030 Br\n0.071082 0.217702 0.588335 Br\n0.425964 0.152977 0.122391 Br\n0.266929 0.565705 0.106878 Br\n0.928918 0.782299 0.411665 Br\n0.928918 0.217702 0.088335 Br\n0.266929 0.434295 0.393122 Br\n0.574036 0.847023 0.877609 Br\n0.574036 0.152977 0.622391 Br\n0.733071 0.565706 0.606878 Br\n",
"nsites": 24,
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"elements": [
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"Tl",
"Br"
],
"chemical_system": "Al-Br-Tl",
"density": 4.514104438264317,
"density_atomic": 0.029603104613623334,
"volume": 810.7257773549607,
"volume_molar": 20.342936454133305,
"formula_full": "Al4 Tl4 Br16",
"formula_reduced": "AlTlBr4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 13
},
{
"id": "jvasp-99151",
"created_at": "2022-09-04T14:36:31.063320Z",
"updated_at": "2022-09-04T14:36:31.063341Z",
"structure_string": "Li4 Fe4 Se8 O24\n1.0\n8.379714 0.006090 -2.690483\n-4.454312 7.097703 -2.690511\n-0.003367 -0.006127 8.801068\nLi Fe Se O\n4 4 8 24\ndirect\n0.374997 0.689964 0.814956 Li\n0.310040 0.124997 0.685040 Li\n0.874991 0.560035 0.185033 Li\n0.439961 0.624999 0.314959 Li\n0.165867 0.625000 0.040866 Fe\n0.875000 0.834135 0.459136 Fe\n0.375000 0.415864 0.540865 Fe\n0.584134 0.124999 0.959135 Fe\n0.130680 0.962364 0.274870 Se\n0.062505 0.287633 0.668315 Se\n0.605810 0.937500 0.225128 Se\n0.037628 0.312503 0.168310 Se\n0.712369 0.380678 0.774873 Se\n0.144191 0.869318 0.831690 Se\n0.619317 0.394188 0.331685 Se\n0.687498 0.855812 0.725130 Se\n0.263127 0.880539 0.212177 O\n0.697289 0.572284 0.272259 O\n0.630539 0.513122 0.712174 O\n0.175036 0.550024 0.227741 O\n0.949048 0.736876 0.617416 O\n0.486873 0.199047 0.117413 O\n0.685953 0.840795 0.520296 O\n0.429499 0.409204 0.345158 O\n0.081635 0.369461 0.882585 O\n0.800951 0.918367 0.287829 O\n0.574967 0.302706 0.874991 O\n0.052704 0.824963 0.374990 O\n0.834343 0.314052 0.154841 O\n0.159209 0.679503 0.845161 O\n0.668365 0.050952 0.787827 O\n0.064051 0.084343 0.654843 O\n0.590790 0.935950 0.020294 O\n0.915657 0.570494 0.979706 O\n0.449977 0.677715 0.625008 O\n0.119461 0.331634 0.382582 O\n0.320497 0.165657 0.479707 O\n0.322281 0.947289 0.772259 O\n0.427718 0.699979 0.125012 O\n0.300026 0.425037 0.727741 O\n",
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"elements": [
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"Fe",
"Se",
"O"
],
"chemical_system": "Fe-Li-O-Se",
"density": 4.018914790817116,
"density_atomic": 0.07642023104690866,
"volume": 523.4216051433683,
"volume_molar": 7.880296457496262,
"formula_full": "Li4 Fe4 Se8 O24",
"formula_reduced": "LiFe(SeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.4415253233333334,
"spacegroup": 122
},
{
"id": "jvasp-99149",
"created_at": "2022-09-04T14:36:20.869766Z",
"updated_at": "2022-09-04T14:36:20.869795Z",
"structure_string": "Cr4 Bi4 O12\n1.0\n5.435592 0.000000 0.000000\n-0.000000 5.612892 0.000000\n0.000000 0.000000 7.773248\nCr Bi O\n4 4 12\ndirect\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.009538 0.948667 0.750000 Bi\n0.990461 0.051333 0.250000 Bi\n0.509538 0.551333 0.250000 Bi\n0.490461 0.448667 0.750000 Bi\n0.087925 0.475668 0.250000 O\n0.199845 0.203313 0.957027 O\n0.199845 0.203313 0.542973 O\n0.800155 0.796686 0.042973 O\n0.300155 0.703313 0.542973 O\n0.800155 0.796686 0.457027 O\n0.699844 0.296687 0.457027 O\n0.699844 0.296687 0.042973 O\n0.587925 0.024332 0.750000 O\n0.912075 0.524332 0.750000 O\n0.412075 0.975668 0.250000 O\n0.300155 0.703313 0.957027 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-O",
"density": 8.65358268254148,
"density_atomic": 0.08433229809847273,
"volume": 237.15706142202478,
"volume_molar": 7.140966030556995,
"formula_full": "Cr4 Bi4 O12",
"formula_reduced": "CrBiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.4027704399999994,
"spacegroup": 62
}
]
}