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{
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"results": [
{
"id": "jvasp-112843",
"created_at": "2022-09-04T14:38:42.946065Z",
"updated_at": "2022-09-04T14:38:42.946104Z",
"structure_string": "V4 O3 F9\n1.0\n5.098776 -0.000000 0.000000\n0.000000 7.066217 -0.439006\n-0.000000 -0.073956 5.335786\nV O F\n4 3 9\ndirect\n0.502562 0.499452 0.500785 V\n0.502562 0.000548 0.499216 V\n0.008773 0.509947 0.000166 V\n0.008773 0.990053 -0.000167 V\n0.583912 0.250000 0.500000 O\n0.417769 0.750000 0.500000 O\n0.091764 0.750000 -0.000001 O\n0.880556 0.250000 -0.000000 F\n0.820026 0.551767 0.314765 F\n0.820026 0.948233 0.685234 F\n0.687258 0.945011 0.182285 F\n0.687258 0.554989 0.817714 F\n0.311526 0.438820 0.183688 F\n0.311526 0.061180 0.816312 F\n0.182856 0.057861 0.312673 F\n0.182856 0.442139 0.687327 F\n",
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{
"id": "jvasp-121802",
"created_at": "2022-09-04T14:38:55.583076Z",
"updated_at": "2022-09-04T14:38:55.583104Z",
"structure_string": "Sb2 Pb2 F14\n1.0\n4.628096 -0.007450 -0.986834\n-0.526135 7.133059 -2.087868\n0.005039 -0.037733 7.659213\nSb Pb F\n2 2 14\ndirect\n0.351827 0.182919 0.282969 Sb\n0.648176 0.817082 0.717031 Sb\n0.830658 0.647424 0.203933 Pb\n0.169344 0.352577 0.796067 Pb\n0.791831 0.582476 0.599076 F\n0.208171 0.417525 0.400925 F\n0.344569 0.684997 0.774052 F\n0.655433 0.315004 0.225949 F\n0.413166 0.800952 0.475175 F\n0.586836 0.199048 0.524825 F\n0.484524 0.945810 0.168735 F\n0.112238 0.185232 0.046552 F\n0.951585 0.947282 0.659109 F\n0.048418 0.052718 0.340891 F\n0.281533 0.565222 0.093002 F\n0.718469 0.434779 0.906998 F\n0.515478 0.054190 0.831265 F\n0.887764 0.814769 0.953448 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.076612339546273,
"density_atomic": 0.07129532922652185,
"volume": 252.47095700771382,
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"formula_full": "Sb2 Pb2 F14",
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"formula_anonymous": "ABC7",
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"spacegroup": 2
},
{
"id": "jvasp-122109",
"created_at": "2022-09-04T14:38:55.357740Z",
"updated_at": "2022-09-04T14:38:55.357767Z",
"structure_string": "Na2 Tb2 Cl8\n1.0\n6.522036 0.077183 -0.209760\n-1.249839 6.551798 0.031602\n0.023756 -0.009754 6.945305\nTb Na Cl\n2 2 8\ndirect\n0.788768 0.700012 0.942944 Tb\n0.211233 0.299988 0.057055 Tb\n0.225678 0.810847 0.457335 Na\n0.774323 0.189154 0.542664 Na\n0.604642 0.779711 0.622626 Cl\n0.395359 0.220289 0.377373 Cl\n0.089760 0.001471 0.786253 Cl\n0.910242 -0.001471 0.213746 Cl\n0.056269 0.500150 0.750834 Cl\n0.943733 0.499851 0.249165 Cl\n0.575820 0.302166 0.886162 Cl\n0.424181 0.697835 0.113837 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.6140727168403988,
"density_atomic": 0.04033851968957569,
"volume": 297.482408683952,
"volume_molar": 14.929007822655045,
"formula_full": "Na2 Tb2 Cl8",
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"formula_anonymous": "ABC4",
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"spacegroup": 2
},
{
"id": "jvasp-121794",
"created_at": "2022-09-04T14:38:55.162475Z",
"updated_at": "2022-09-04T14:38:55.162501Z",
"structure_string": "Ta2 In6 O14\n1.0\n6.270974 -0.008776 0.049087\n-0.897912 5.950297 -1.800689\n0.028873 0.034057 7.466050\nTa In O\n2 6 14\ndirect\n0.000000 0.000000 0.000000 Ta\n-0.000000 0.000000 0.500000 Ta\n0.728040 0.469315 0.118846 In\n0.738814 0.454770 0.604856 In\n0.534355 0.993681 0.754215 In\n0.465645 0.006319 0.245785 In\n0.261185 0.545231 0.395144 In\n0.271959 0.530685 0.881154 In\n0.290048 0.909526 0.941697 O\n0.068087 0.356969 0.611286 O\n0.093365 0.048521 0.263255 O\n0.438418 0.659755 0.168356 O\n0.478530 0.644085 0.661232 O\n0.521470 0.355915 0.338769 O\n0.709951 0.090474 0.058303 O\n0.906635 0.951480 0.736745 O\n0.931913 0.643031 0.388714 O\n0.100099 0.322250 0.033703 O\n0.899900 0.677750 0.966297 O\n0.707952 0.056668 0.470107 O\n0.561582 0.340246 0.831644 O\n0.292048 0.943333 0.529893 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 278.90563070522,
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"formula_full": "Ta2 In6 O14",
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"formula_anonymous": "AB3C7",
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},
{
"id": "jvasp-122032",
"created_at": "2022-09-04T14:38:54.812887Z",
"updated_at": "2022-09-04T14:38:54.812912Z",
"structure_string": "Pd6 Cl12\n1.0\n4.776606 -0.312408 0.468250\n1.245283 9.707716 0.904892\n0.051339 -0.218193 9.085076\nPd Cl\n6 12\ndirect\n0.534693 0.823011 0.076658 Pd\n0.014975 0.291607 0.170407 Pd\n0.256469 0.434721 0.621479 Pd\n0.465307 0.176989 0.923342 Pd\n0.985025 0.708394 0.829593 Pd\n0.743532 0.565279 0.378521 Pd\n0.349937 0.533741 0.839091 Cl\n0.146532 0.040559 0.554999 Cl\n0.029294 0.359761 0.418123 Cl\n0.650063 0.466259 0.160909 Cl\n0.475891 0.766952 0.332112 Cl\n0.524109 0.233049 0.667888 Cl\n0.616999 0.877994 0.820111 Cl\n0.970706 0.640240 0.581878 Cl\n0.045805 0.783466 0.068102 Cl\n0.383001 0.122006 0.179889 Cl\n-0.045806 0.216534 -0.068102 Cl\n0.853469 0.959442 0.445001 Cl\n",
"nsites": 18,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Pd",
"density": 4.153354247554608,
"density_atomic": 0.042315425679643213,
"volume": 425.3767913448949,
"volume_molar": 14.231549519533928,
"formula_full": "Pd6 Cl12",
"formula_reduced": "PdCl2",
"formula_anonymous": "AB2",
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"spacegroup": 2
},
{
"id": "jvasp-122516",
"created_at": "2022-09-04T14:38:54.825997Z",
"updated_at": "2022-09-04T14:38:54.826024Z",
"structure_string": "Li4 Ti2 V4 O12\n1.0\n5.716267 0.008733 -1.306951\n-0.291727 5.774299 -1.423220\n0.015629 -0.046038 6.580616\nLi Ti V O\n4 2 4 12\ndirect\n0.335082 0.849777 0.344399 Li\n0.835089 0.849778 0.344392 Li\n0.498246 0.483556 0.988936 Li\n0.998240 0.483553 0.988943 Li\n0.666669 0.666687 0.666675 Ti\n0.166660 0.666646 0.666663 Ti\n0.489486 0.010542 0.993183 V\n0.343843 0.322787 0.340154 V\n0.989538 0.010544 0.993192 V\n0.843792 0.322787 0.340147 V\n0.083547 0.088593 0.315810 O\n0.583535 0.088553 0.315812 O\n0.917361 0.890113 0.670945 O\n0.417342 0.890113 0.670948 O\n0.915969 0.443220 0.662391 O\n0.741957 0.767115 0.988142 O\n0.091371 0.566219 0.345194 O\n0.591371 0.566249 0.345189 O\n0.241957 0.767084 0.988146 O\n0.249794 0.244781 0.017523 O\n0.415987 0.443220 0.662388 O\n0.749781 0.244741 0.017525 O\n",
"nsites": 22,
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"elements": [
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"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.9743698425772567,
"density_atomic": 0.1014050700764149,
"volume": 216.9516769074925,
"volume_molar": 5.938697892977097,
"formula_full": "Li4 Ti2 V4 O12",
"formula_reduced": "Li2TiV2O6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.883676157575757,
"spacegroup": 2
},
{
"id": "jvasp-122004",
"created_at": "2022-09-04T14:38:54.672926Z",
"updated_at": "2022-09-04T14:38:54.672942Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n2.889975 0.008588 -0.687491\n-0.813750 5.699144 -1.339327\n0.028266 0.014701 6.390171\nLi Mn Co O\n3 2 1 6\ndirect\n-0.000000 0.500000 -0.000000 Li\n0.659373 0.834499 0.328896 Li\n0.340627 0.165500 0.671103 Li\n0.678469 0.323949 0.332505 Mn\n0.321531 0.676051 0.667494 Mn\n0.000000 0.000000 0.000000 Co\n0.466903 0.773950 0.987119 O\n0.199933 0.083147 0.321280 O\n0.857892 0.421933 0.657446 O\n0.533096 0.226050 0.012881 O\n0.142107 0.578067 0.342553 O\n0.800067 0.916852 0.678719 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.497042691438435,
"density_atomic": 0.11377774932204893,
"volume": 105.46877637765442,
"volume_molar": 5.292898476093316,
"formula_full": "Li3 Mn2 Co1 O6",
"formula_reduced": "Li3Mn2CoO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.720763031896552,
"spacegroup": 2
},
{
"id": "jvasp-121989",
"created_at": "2022-09-04T14:38:54.250809Z",
"updated_at": "2022-09-04T14:38:54.250826Z",
"structure_string": "Co1 Mo4 O15\n1.0\n5.264158 -0.065159 1.196512\n0.045206 6.596842 0.107427\n-0.088819 0.058621 7.469793\nCo Mo O\n1 4 15\ndirect\n0.000000 0.000000 0.000000 Co\n0.550609 0.303089 0.813779 Mo\n0.449392 0.696910 0.186221 Mo\n0.880960 0.327663 0.384364 Mo\n0.119041 0.672336 0.615636 Mo\n0.048539 0.830452 0.803988 O\n0.951462 0.169548 0.196011 O\n0.665945 0.500847 0.308763 O\n0.334056 0.499152 0.691236 O\n0.164184 0.499429 0.351057 O\n0.835817 0.500570 0.648943 O\n0.500001 0.500000 -0.000000 O\n0.626047 0.190601 0.567130 O\n0.064041 0.141897 0.536045 O\n0.717968 0.848567 0.106654 O\n0.282033 0.151432 0.893345 O\n0.212223 0.833588 0.104214 O\n0.787778 0.166411 0.895786 O\n0.373954 0.809398 0.432869 O\n0.935960 0.858103 0.463954 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.358484556005605,
"density_atomic": 0.07689472730688426,
"volume": 260.09585703036146,
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"formula_full": "Co1 Mo4 O15",
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"spacegroup": 2
},
{
"id": "jvasp-119735",
"created_at": "2022-09-04T14:38:54.193553Z",
"updated_at": "2022-09-04T14:38:54.193571Z",
"structure_string": "Li6 Ti4 Mn2 O12\n1.0\n5.209751 -0.000036 -2.573963\n2.053114 6.198380 0.894688\n-0.017749 0.230501 6.548860\nLi Ti Mn O\n6 4 2 12\ndirect\n0.749989 0.333350 0.166643 Li\n0.250027 0.333296 0.166691 Li\n0.741648 0.005975 0.488238 Li\n0.244857 0.001309 0.488233 Li\n0.758385 0.660690 0.845094 Li\n0.255130 0.665358 0.845096 Li\n-0.025729 0.021512 -0.025227 Ti\n0.486517 0.026903 0.972028 Ti\n0.525722 0.645156 0.358550 Ti\n0.013477 0.639764 0.361298 Ti\n0.982199 0.360346 0.644033 Mn\n0.517792 0.306319 0.689295 Mn\n0.872019 0.337707 0.904753 O\n0.623703 -0.011257 0.745417 O\n0.120780 0.017587 0.750453 O\n0.876291 0.677927 0.587908 O\n0.379216 0.649081 0.582872 O\n0.632312 0.675901 0.102842 O\n0.134168 0.677059 0.106992 O\n0.867685 0.990769 0.230480 O\n0.365834 0.989605 0.226340 O\n0.627979 0.328956 0.428565 O\n0.135532 0.326180 0.428330 O\n0.364457 0.340486 0.904999 O\n",
"nsites": 24,
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],
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"density_atomic": 0.11488712034496805,
"volume": 208.90070120946484,
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"formula_full": "Li6 Ti4 Mn2 O12",
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"formula_anonymous": "AB2C3D6",
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{
"id": "jvasp-121977",
"created_at": "2022-09-04T14:38:54.164486Z",
"updated_at": "2022-09-04T14:38:54.164521Z",
"structure_string": "Fe1 Cu1 As2 Pb1 O10\n1.0\n5.152600 -0.024901 -0.405313\n-2.257641 4.897731 -1.836764\n0.218500 -0.069695 7.788304\nFe Cu As Pb O\n1 1 2 1 10\ndirect\n-0.000000 -0.000001 0.500000 Fe\n0.500000 0.500000 0.500000 Cu\n0.597045 0.236055 0.775985 As\n0.402954 0.763944 0.224015 As\n0.000000 0.000000 0.000000 Pb\n0.852648 0.645398 0.435633 O\n0.147352 0.354601 0.564367 O\n0.700531 -0.009955 0.629463 O\n0.299469 0.009954 0.370537 O\n0.773300 0.952333 0.276016 O\n0.226700 0.047666 0.723984 O\n0.307794 0.469517 0.271893 O\n0.692205 0.530482 0.728107 O\n0.711879 0.295735 -0.001019 O\n0.288121 0.704265 0.001020 O\n",
"nsites": 15,
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"elements": [
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"O"
],
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"density": 5.396628390587993,
"density_atomic": 0.07659761731668444,
"volume": 195.82854565807378,
"volume_molar": 7.862047111860048,
"formula_full": "Fe1 Cu1 As2 Pb1 O10",
"formula_reduced": "FeCuAs2PbO10",
"formula_anonymous": "ABCD2E10",
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"spacegroup": 2
},
{
"id": "jvasp-122427",
"created_at": "2022-09-04T14:38:54.116514Z",
"updated_at": "2022-09-04T14:38:54.116533Z",
"structure_string": "Na4 B2 S2 O8 F6\n1.0\n5.985551 0.010846 2.658626\n0.456879 6.525221 0.629888\n0.030266 -0.018113 6.584028\nNa B S O F\n4 2 2 8 6\ndirect\n0.730066 0.850746 0.392774 Na\n0.269934 0.149255 0.607227 Na\n0.729914 0.407488 0.762207 Na\n0.270087 0.592513 0.237794 Na\n0.829780 0.882628 0.863441 B\n0.170220 0.117373 0.136560 B\n0.226049 0.644810 0.728534 S\n0.773951 0.355191 0.271467 S\n0.648854 0.206037 0.449614 O\n0.351147 0.793964 0.550387 O\n0.858465 0.507190 0.363487 O\n0.141535 0.492811 0.636514 O\n0.350112 0.552242 0.858373 O\n0.981837 0.234510 0.097826 O\n0.018164 0.765491 0.902175 O\n0.649889 0.447759 0.141628 O\n0.662019 0.917899 0.075581 F\n0.751091 0.774160 0.737349 F\n0.248909 0.225841 0.262652 F\n0.900391 0.073846 0.743719 F\n0.099609 0.926155 0.256282 F\n0.337982 0.082102 0.924420 F\n",
"nsites": 22,
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],
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"density_atomic": 0.08572269879174722,
"volume": 256.6414766460666,
"volume_molar": 7.025141350985754,
"formula_full": "Na4 B2 S2 O8 F6",
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},
{
"id": "jvasp-111905",
"created_at": "2022-09-04T14:38:54.127680Z",
"updated_at": "2022-09-04T14:38:54.127724Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n4.800121 0.015249 -1.466286\n-1.116801 4.638549 -1.703681\n0.016163 -0.029373 7.095636\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.439761 0.126479 0.764684 P\n0.560239 0.873522 0.235316 P\n0.231539 0.791445 0.120401 O\n0.706278 0.847229 0.068618 O\n0.658026 0.181854 0.412286 O\n0.646174 0.652723 0.333522 O\n0.293721 0.152772 0.931383 O\n0.341973 0.818147 0.587714 O\n0.353825 0.347277 0.666479 O\n0.768460 0.208556 0.879599 O\n0.142425 0.317154 0.270070 F\n0.857575 0.682847 0.729930 F\n",
"nsites": 14,
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"elements": [
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],
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"volume": 157.93061050727692,
"volume_molar": 6.793431191339691,
"formula_full": "Mn2 P2 O8 F2",
"formula_reduced": "MnPO4F",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
}
]
}