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{
"id": "jvasp-24616",
"created_at": "2022-09-04T14:37:17.876434Z",
"updated_at": "2022-09-04T14:37:17.876460Z",
"structure_string": "Sr2 Be6 O8\n1.0\n2.310992 -4.002756 0.000000\n2.310992 4.002756 -0.000000\n0.000000 0.000000 8.975221\nSr Be O\n2 6 8\ndirect\n0.666667 0.333332 0.250000 Sr\n0.333332 0.666667 0.750000 Sr\n0.000000 0.000000 0.000000 Be\n0.000000 0.000000 0.500000 Be\n0.333332 0.666667 0.428923 Be\n0.333332 0.666667 0.071077 Be\n0.666667 0.333332 0.571077 Be\n0.666667 0.333332 0.928923 Be\n0.665228 0.665228 0.500000 O\n0.334771 -0.000000 0.000000 O\n0.666667 0.333332 0.750000 O\n0.333332 0.666667 0.250000 O\n0.665228 0.665228 0.000000 O\n0.334771 -0.000000 0.500000 O\n-0.000000 0.334771 0.500000 O\n-0.000000 0.334771 0.000000 O\n",
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{
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"structure_string": "Li4 Ni2 Sn2 O8\n1.0\n6.060154 -0.104947 -0.038320\n0.264113 6.055306 -0.038320\n-3.187312 -2.998870 4.379833\nLi Ni Sn O\n4 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.499999 0.500000 0.500000 Li\n0.500000 -0.000000 -0.000000 Li\n0.499999 0.500000 -0.000000 Li\n-0.000000 0.500000 -0.000000 Ni\n0.500000 -0.000001 0.500000 Ni\n-0.000000 -0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.242902 0.757080 0.013046 O\n0.238737 0.240126 0.489443 O\n0.242919 0.757098 0.486954 O\n0.759872 0.761262 0.010557 O\n0.240126 0.238737 0.989443 O\n0.757079 0.242902 0.513045 O\n0.761261 0.759873 0.510556 O\n0.757097 0.242919 0.986954 O\n",
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"density_atomic": 0.10036024920817423,
"volume": 159.4256702851712,
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"formula_full": "Li4 Ni2 Sn2 O8",
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"formula_anonymous": "ABC2D4",
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},
{
"id": "jvasp-57374",
"created_at": "2022-09-04T14:37:09.176859Z",
"updated_at": "2022-09-04T14:37:09.176879Z",
"structure_string": "K6 V2 S2 O6\n1.0\n0.000000 6.507659 0.004940\n5.892230 0.000000 0.000000\n0.000000 -1.887790 -8.563010\nK V S O\n6 2 2 6\ndirect\n0.681241 0.750000 0.532077 K\n0.255018 0.250000 0.994390 K\n0.318759 0.250000 0.467923 K\n0.744982 0.750000 0.005610 K\n0.790837 0.250000 0.278631 K\n0.209163 0.750000 0.721369 K\n0.301730 0.750000 0.207320 V\n0.698270 0.250000 0.792680 V\n0.056372 0.750000 0.350771 S\n0.943628 0.250000 0.649229 S\n0.816236 0.250000 0.987213 O\n0.183764 0.750000 0.012787 O\n0.456702 0.985805 0.254324 O\n0.543298 0.014195 0.745676 O\n0.456702 0.514195 0.254324 O\n0.543298 0.485805 0.745676 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.04873733057518382,
"volume": 328.2904461769376,
"volume_molar": 12.356320481504515,
"formula_full": "K6 V2 S2 O6",
"formula_reduced": "K3VSO3",
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"spacegroup": 11
},
{
"id": "jvasp-32759",
"created_at": "2022-09-04T14:37:30.581750Z",
"updated_at": "2022-09-04T14:37:30.581766Z",
"structure_string": "Bi8 Br8\n1.0\n4.260515 0.000012 0.482609\n2.106291 6.754354 0.453266\n-0.067624 0.079003 19.638013\nBi Br\n8 8\ndirect\n0.831462 0.340808 0.996260 Bi\n0.168538 0.659191 0.003740 Bi\n0.827814 0.839772 0.504600 Bi\n0.794873 0.257677 0.152607 Bi\n0.205128 0.742321 0.847393 Bi\n0.172186 0.160227 0.495400 Bi\n0.930107 0.791982 0.347777 Bi\n0.069893 0.208017 0.652223 Bi\n0.862545 0.460959 0.813918 Br\n0.561626 0.501642 0.375067 Br\n0.548033 0.021031 0.882864 Br\n0.451968 0.978968 0.117136 Br\n0.438374 0.498357 0.624933 Br\n0.304656 0.077781 0.312897 Br\n0.695344 0.922218 0.687104 Br\n0.137455 0.539039 0.186082 Br\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.789006715500562,
"density_atomic": 0.028304992637510653,
"volume": 565.2713005406794,
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"formula_full": "Bi8 Br8",
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"spacegroup": 12
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{
"id": "jvasp-11019",
"created_at": "2022-09-04T14:37:17.735666Z",
"updated_at": "2022-09-04T14:37:17.735687Z",
"structure_string": "Mn4 Zn2 O10\n1.0\n3.465551 0.000000 0.000000\n0.000000 4.505183 0.000000\n0.000000 0.000000 11.562543\nMn Zn O\n4 2 10\ndirect\n0.500000 0.536007 0.350552 Mn\n0.000000 0.463993 0.149448 Mn\n0.000000 0.463993 0.850552 Mn\n0.500000 0.536007 0.649447 Mn\n0.000000 0.045511 0.500000 Zn\n0.500000 0.954488 0.000000 Zn\n0.000000 0.607086 0.000000 O\n0.500000 0.392914 0.500000 O\n0.000000 0.428501 0.322507 O\n0.500000 0.571498 0.177493 O\n0.000000 0.428501 0.677493 O\n0.500000 0.571498 0.822506 O\n0.500000 0.910183 0.614433 O\n0.000000 0.089816 0.885566 O\n0.000000 0.089816 0.114433 O\n0.500000 0.910183 0.385567 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.696359649187528,
"density_atomic": 0.08863023293726627,
"volume": 180.52530688173894,
"volume_molar": 6.794680054900179,
"formula_full": "Mn4 Zn2 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 59
},
{
"id": "jvasp-56220",
"created_at": "2022-09-04T14:37:30.495502Z",
"updated_at": "2022-09-04T14:37:30.495526Z",
"structure_string": "Al2 V8 C6\n1.0\n1.464623 -2.536801 -0.000000\n1.464623 2.536801 -0.000000\n0.000000 -0.000000 22.791560\nAl V C\n2 8 6\ndirect\n0.666666 0.333332 0.250000 Al\n0.333332 0.666666 0.750000 Al\n0.000000 0.000000 0.654755 V\n0.000000 0.000000 0.345245 V\n0.000000 0.000000 0.845245 V\n0.333332 0.666666 0.554335 V\n0.666666 0.333332 0.054335 V\n0.000000 0.000000 0.154755 V\n0.666666 0.333332 0.445665 V\n0.333332 0.666666 0.945665 V\n0.333332 0.666666 0.107954 C\n0.666666 0.333332 0.607954 C\n0.000000 0.000000 0.000000 C\n0.333332 0.666666 0.392046 C\n0.666666 0.333332 0.892046 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 16,
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"elements": [
"Al",
"V",
"C"
],
"chemical_system": "Al-C-V",
"density": 5.23137045328577,
"density_atomic": 0.09447212512500658,
"volume": 169.36212643495233,
"volume_molar": 6.374516030026249,
"formula_full": "Al2 V8 C6",
"formula_reduced": "AlV4C3",
"formula_anonymous": "AB3C4",
"energy_above_hull": 5.349473700000001,
"spacegroup": 194
},
{
"id": "jvasp-9737",
"created_at": "2022-09-04T14:37:17.725302Z",
"updated_at": "2022-09-04T14:37:17.725331Z",
"structure_string": "Li6 Sb2 O8\n1.0\n0.000000 5.150957 -0.022458\n6.131521 0.000000 0.000000\n0.000000 -1.630937 -4.863307\nLi Sb O\n6 2 8\ndirect\n0.250000 0.430161 0.500000 Li\n0.750000 0.569839 0.500001 Li\n0.250000 0.610875 0.000000 Li\n0.750001 0.389124 0.000000 Li\n0.750000 0.148526 0.500001 Li\n0.250000 0.851474 0.500000 Li\n0.250000 0.145527 0.000000 Sb\n0.750001 0.854473 0.000000 Sb\n0.507596 0.102934 0.773597 O\n0.521684 0.636512 0.753600 O\n0.021684 0.363488 0.753600 O\n0.478316 0.363488 0.246401 O\n0.492405 0.897066 0.226404 O\n0.007595 0.897066 0.773597 O\n0.978317 0.636512 0.246401 O\n0.992405 0.102934 0.226404 O\n",
"nsites": 16,
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"elements": [
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"Sb",
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],
"chemical_system": "Li-O-Sb",
"density": 4.460117112380335,
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"volume": 153.82338537679894,
"volume_molar": 5.789662993242555,
"formula_full": "Li6 Sb2 O8",
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"formula_anonymous": "AB3C4",
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"spacegroup": 13
},
{
"id": "jvasp-23495",
"created_at": "2022-09-04T14:37:33.811001Z",
"updated_at": "2022-09-04T14:37:33.811022Z",
"structure_string": "Ti10 Sn6\n1.0\n4.031604 -6.982943 -0.000000\n4.031604 6.982943 -0.000000\n0.000000 0.000000 5.435944\nTi Sn\n10 6\ndirect\n-0.000000 0.758481 0.749999 Ti\n0.758481 0.758481 0.250000 Ti\n0.241518 -0.000000 0.250000 Ti\n0.758481 -0.000000 0.749999 Ti\n0.241518 0.241518 0.749999 Ti\n-0.000000 0.241518 0.250000 Ti\n0.333333 0.666666 0.000000 Ti\n0.666666 0.333333 0.500000 Ti\n0.666666 0.333333 0.000000 Ti\n0.333333 0.666666 0.500000 Ti\n-0.000000 0.390639 0.749999 Sn\n0.390639 0.390639 0.250000 Sn\n0.609360 -0.000000 0.250000 Sn\n0.390639 -0.000000 0.749999 Sn\n0.609360 0.609360 0.749999 Sn\n-0.000000 0.609360 0.250000 Sn\n",
"nsites": 16,
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],
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"density": 6.461212115316199,
"density_atomic": 0.052275554535830764,
"volume": 306.07040216155457,
"volume_molar": 11.519994026791812,
"formula_full": "Ti10 Sn6",
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"formula_anonymous": "A3B5",
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"spacegroup": 193
},
{
"id": "jvasp-29748",
"created_at": "2022-09-04T14:37:06.445103Z",
"updated_at": "2022-09-04T14:37:06.445128Z",
"structure_string": "Bi4 Br12\n1.0\n6.763950 0.123816 0.000000\n-2.686117 7.598949 0.000000\n0.000000 0.000000 9.783985\nBi Br\n4 12\ndirect\n0.011738 0.139644 0.793829 Bi\n0.988262 0.360356 0.293829 Bi\n0.988262 0.860356 0.206171 Bi\n0.011737 0.639644 0.706171 Bi\n0.331191 0.958155 0.759667 Br\n0.668809 0.541845 0.259667 Br\n0.668809 0.041845 0.240332 Br\n0.774760 0.832096 0.586337 Br\n0.774760 0.332096 0.913662 Br\n0.331191 0.458155 0.740332 Br\n0.225240 0.167905 0.413663 Br\n0.216360 0.193418 0.056296 Br\n0.783640 0.306582 0.556296 Br\n0.216360 0.693419 0.443703 Br\n0.225240 0.667905 0.086337 Br\n0.783640 0.806582 0.943703 Br\n",
"nsites": 16,
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"volume": 506.1401745419689,
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"formula_full": "Bi4 Br12",
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"spacegroup": 14
},
{
"id": "jvasp-31622",
"created_at": "2022-09-04T14:37:17.635461Z",
"updated_at": "2022-09-04T14:37:17.635477Z",
"structure_string": "Nb7 B6 C3\n1.0\n3.136762 0.000000 -0.296460\n0.000000 3.279713 0.000000\n0.004996 0.000000 16.795676\nNb B C\n7 6 3\ndirect\n0.709554 0.000000 0.419108 Nb\n0.290446 0.000000 0.580892 Nb\n0.567042 0.499999 0.134084 Nb\n0.432959 0.499999 0.865917 Nb\n0.130653 0.000000 0.261306 Nb\n0.869347 0.000000 0.738694 Nb\n0.000000 0.000000 0.000000 Nb\n0.652987 0.499999 0.305974 B\n0.347013 0.499999 0.694026 B\n0.763402 0.499999 0.526804 B\n0.236599 0.499999 0.473197 B\n0.181800 0.499999 0.363599 B\n0.818201 0.499999 0.636401 B\n0.066294 0.000000 0.132589 C\n0.500000 0.499999 0.000000 C\n0.933706 0.000000 0.867412 C\n",
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],
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"density": 7.219419700513212,
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"formula_full": "Nb7 B6 C3",
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{
"id": "jvasp-11355",
"created_at": "2022-09-04T14:37:17.606674Z",
"updated_at": "2022-09-04T14:37:17.606699Z",
"structure_string": "Zn4 Sn4 O8\n1.0\n3.418879 0.194172 0.036682\n1.203731 8.143028 -0.051920\n1.611666 0.275752 9.147775\nZn Sn O\n4 4 8\ndirect\n0.582670 0.017532 0.318780 Zn\n0.413357 0.962386 0.709422 Zn\n0.307280 0.774815 0.099731 Zn\n0.688771 0.205097 0.928470 Zn\n0.817749 0.293752 0.574943 Sn\n-0.017419 0.361073 0.183238 Sn\n0.013465 0.618845 0.844963 Sn\n0.178271 0.686168 0.453259 Sn\n0.574065 0.811735 0.539046 O\n0.114927 0.337259 0.948880 O\n0.881121 0.642656 0.079319 O\n0.421958 0.168184 0.489156 O\n0.835066 0.091520 0.740491 O\n0.589256 0.182554 0.149048 O\n0.160965 0.888397 0.287710 O\n0.406788 0.797360 0.879152 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.694129916258895,
"density_atomic": 0.06346696454116832,
"volume": 252.09965713141173,
"volume_molar": 9.48862262995687,
"formula_full": "Zn4 Sn4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-60699",
"created_at": "2022-09-04T14:37:06.734077Z",
"updated_at": "2022-09-04T14:37:06.734102Z",
"structure_string": "Co2 Sb4 Br4 O6\n1.0\n5.255174 -0.022902 0.030896\n0.992398 8.015466 0.061895\n1.123839 0.250242 7.875437\nCo Sb Br O\n2 4 4 6\ndirect\n0.528607 0.286518 0.483170 Co\n0.471392 0.713482 0.516830 Co\n0.100580 0.033715 0.299423 Sb\n0.073935 0.481887 0.291736 Sb\n0.899419 0.966285 0.700577 Sb\n0.926065 0.518113 0.708264 Sb\n0.649150 0.788383 0.213056 Br\n0.350849 0.211617 0.786945 Br\n0.752465 0.305424 0.124004 Br\n0.247535 0.694577 0.875997 Br\n0.216653 0.914011 0.517692 O\n0.770059 0.752700 0.637586 O\n0.765295 0.465805 0.484864 O\n0.234705 0.534195 0.515137 O\n0.783346 0.085989 0.482308 O\n0.229941 0.247301 0.362414 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Br-Co-O-Sb",
"density": 5.1110279380061945,
"density_atomic": 0.04825675722302385,
"volume": 331.5597839708595,
"volume_molar": 12.479373058923173,
"formula_full": "Co2 Sb4 Br4 O6",
"formula_reduced": "CoSb2Br2O3",
"formula_anonymous": "AB2C2D3",
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"spacegroup": 2
}
]
}