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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=895",
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"results": [
{
"id": "jvasp-30883",
"created_at": "2022-09-04T14:38:31.969922Z",
"updated_at": "2022-09-04T14:38:31.969952Z",
"structure_string": "Zr4 Ga6\n1.0\n5.406916 0.001566 -1.027988\n-2.960709 4.524262 -1.027988\n-0.005543 -0.010255 7.435434\nZr Ga\n4 6\ndirect\n0.113510 0.751627 0.895656 Zr\n0.855974 0.217855 0.104343 Zr\n0.001628 0.863511 0.395656 Zr\n0.467855 0.605972 0.604342 Zr\n0.603441 0.603441 -0.000000 Ga\n0.853442 0.353441 0.499999 Ga\n0.519364 0.158232 0.730520 Ga\n0.427712 0.788842 0.269479 Ga\n0.408233 0.269364 0.230520 Ga\n0.038842 0.177711 0.769479 Ga\n",
"nsites": 10,
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"density": 7.153635716601114,
"density_atomic": 0.05500297643619017,
"volume": 181.80834289215528,
"volume_molar": 10.948754322389048,
"formula_full": "Zr4 Ga6",
"formula_reduced": "Zr2Ga3",
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{
"id": "jvasp-27283",
"created_at": "2022-09-04T14:38:31.878639Z",
"updated_at": "2022-09-04T14:38:31.878666Z",
"structure_string": "Ta4 Hg6 S2 O8 F20\n1.0\n8.919697 -0.114385 -2.032008\n-5.216729 7.236008 -2.032008\n0.055730 0.107181 10.197432\nTa Hg S O F\n4 6 2 8 20\ndirect\n0.374590 0.755384 0.109353 Ta\n0.646031 0.265236 0.890646 Ta\n0.505384 0.624589 0.609353 Ta\n0.015237 0.896031 0.390647 Ta\n0.565122 0.294172 0.299821 Hg\n0.989648 0.989648 -0.000001 Hg\n0.044172 0.815122 0.799821 Hg\n0.015300 0.244351 0.200178 Hg\n0.739648 0.239648 0.500000 Hg\n-0.005649 0.265300 0.700178 Hg\n0.150218 0.650218 0.500000 S\n0.400218 0.400218 -0.000000 S\n0.154233 0.778963 0.428368 O\n0.071452 0.652244 0.609698 O\n0.042544 0.461752 0.390301 O\n0.475865 0.600594 0.071631 O\n0.528963 0.404233 0.928368 O\n0.350594 0.725864 0.571631 O\n0.211752 0.292544 0.890301 O\n0.402244 0.321452 0.109699 O\n0.804004 0.678419 0.389675 F\n0.891307 0.009421 0.369151 F\n0.640271 0.522157 0.630848 F\n0.759421 0.141307 0.869151 F\n0.272157 0.890271 0.130848 F\n0.234783 0.095292 0.386448 F\n0.708844 0.848335 0.613551 F\n0.251754 0.660954 0.900101 F\n0.760853 0.351652 0.099898 F\n0.410955 0.501754 0.400101 F\n0.101652 0.010853 0.599898 F\n0.490653 0.838517 0.316713 F\n0.521802 0.173939 0.683286 F\n0.588517 0.740652 0.816713 F\n0.923939 0.771802 0.183286 F\n0.164329 0.538744 0.110324 F\n0.428419 0.054004 0.889675 F\n0.288744 0.414328 0.610324 F\n0.845292 0.484782 0.886447 F\n0.598335 0.958844 0.113552 F\n",
"nsites": 40,
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"Hg",
"S",
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"F"
],
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"density": 6.326826784330803,
"density_atomic": 0.060975696034460326,
"volume": 655.9990717841754,
"volume_molar": 9.876296871784122,
"formula_full": "Ta4 Hg6 S2 O8 F20",
"formula_reduced": "Ta2Hg3S(O2F5)2",
"formula_anonymous": "AB2C3D4E10",
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"spacegroup": 43
},
{
"id": "jvasp-31963",
"created_at": "2022-09-04T14:38:35.092674Z",
"updated_at": "2022-09-04T14:38:35.092696Z",
"structure_string": "Re2 Se4 Cl24\n1.0\n8.067667 0.027235 -2.718029\n-1.729017 7.880260 -2.718029\n-0.022787 -0.028428 12.096931\nRe Se Cl\n2 4 24\ndirect\n0.419635 0.919635 0.839271 Re\n0.669635 0.669635 0.339271 Re\n0.215316 0.273899 0.006450 Se\n0.791133 0.732550 0.006450 Se\n0.023899 0.465316 0.506450 Se\n0.482551 0.041133 0.506450 Se\n0.694128 0.040296 -0.000732 Cl\n0.219153 0.035716 0.499362 Cl\n0.454976 0.125781 0.346577 Cl\n0.544971 0.882124 0.686377 Cl\n0.141407 0.804253 0.686377 Cl\n0.614566 0.292324 0.659981 Cl\n0.970796 0.141601 0.846577 Cl\n0.942612 0.633884 0.339048 Cl\n0.280209 0.463646 0.499362 Cl\n0.875781 0.704975 0.846577 Cl\n0.117656 0.295414 0.159981 Cl\n0.785716 0.469153 0.999362 Cl\n0.790297 0.944127 0.499267 Cl\n0.213646 0.530208 0.999362 Cl\n0.383885 0.192612 0.839048 Cl\n0.554254 0.391407 0.186377 Cl\n0.305140 0.958971 -0.000732 Cl\n0.042325 0.864566 0.159981 Cl\n0.396434 0.705163 0.339048 Cl\n0.632125 0.794971 0.186377 Cl\n0.708971 0.555140 0.499267 Cl\n0.891601 0.220796 0.346577 Cl\n0.045414 0.367656 0.659981 Cl\n0.455163 0.646434 0.839048 Cl\n",
"nsites": 30,
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"elements": [
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"Se",
"Cl"
],
"chemical_system": "Cl-Re-Se",
"density": 3.3261372994182516,
"density_atomic": 0.03904254819508945,
"volume": 768.3924689058393,
"volume_molar": 15.424558688916292,
"formula_full": "Re2 Se4 Cl24",
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"spacegroup": 43
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{
"id": "jvasp-119712",
"created_at": "2022-09-04T14:38:36.861464Z",
"updated_at": "2022-09-04T14:38:36.861484Z",
"structure_string": "V4 Cd2 P4 O20\n1.0\n8.574641 -0.015232 4.878680\n6.405753 5.697762 1.913549\n0.001541 -0.004059 6.792228\nV Cd P O\n4 2 4 20\ndirect\n0.636170 0.626689 0.088414 V\n0.161586 0.601273 0.613830 V\n0.648727 0.088414 0.626689 V\n0.623311 0.613830 0.601273 V\n0.001208 0.998792 0.998793 Cd\n0.251208 0.248792 0.248792 Cd\n0.213786 0.202450 0.785900 P\n0.464100 0.452136 0.036215 P\n0.797864 0.785899 0.202451 P\n0.047549 0.036214 0.452136 P\n0.248305 0.558289 0.278937 O\n0.013515 0.688649 0.965155 O\n0.082464 0.888460 0.637688 O\n0.428252 0.407261 0.575811 O\n0.561350 0.236484 0.917320 O\n0.902785 0.062752 0.382954 O\n0.187248 0.347215 0.598492 O\n0.588674 0.575811 0.407262 O\n0.691710 0.001695 0.335532 O\n0.332681 0.965154 0.688650 O\n0.651508 0.382953 0.062752 O\n0.674189 0.661325 0.821748 O\n0.914468 0.278937 0.558290 O\n0.612312 0.858611 0.167537 O\n0.971063 0.335532 0.001695 O\n0.361540 0.167536 0.858611 O\n0.391389 0.637687 0.888460 O\n0.867046 0.598492 0.347215 O\n0.842738 0.821748 0.661326 O\n0.284845 0.917319 0.236485 O\n",
"nsites": 30,
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"elements": [
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"Cd",
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"O"
],
"chemical_system": "Cd-O-P-V",
"density": 4.3584880539527955,
"density_atomic": 0.09025203288150634,
"volume": 332.40248493225175,
"volume_molar": 6.67258184411933,
"formula_full": "V4 Cd2 P4 O20",
"formula_reduced": "V2Cd(PO5)2",
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"spacegroup": 43
},
{
"id": "jvasp-120451",
"created_at": "2022-09-04T14:38:38.052101Z",
"updated_at": "2022-09-04T14:38:38.052110Z",
"structure_string": "Ag4 Te2 H8 O12\n1.0\n9.724212 0.040434 3.632690\n8.297594 5.086616 1.892416\n-0.008393 0.029688 5.525106\nAg Te H O\n4 2 8 12\ndirect\n0.666919 0.178121 0.874296 Ag\n0.874295 0.280664 0.666920 Ag\n0.071878 0.583082 0.969337 Ag\n0.969335 0.375705 0.071879 Ag\n0.245083 0.754916 0.245085 Te\n0.495084 0.004916 0.495084 Te\n0.447293 0.791059 0.443320 H\n0.458940 0.802707 0.931673 H\n0.931671 0.806682 0.458942 H\n0.443318 0.318329 0.447295 H\n0.501278 0.017863 0.024088 H\n0.793228 0.225912 0.232137 H\n0.232136 0.748723 0.793229 H\n0.024088 0.456772 0.501279 H\n0.387972 0.279933 0.593593 O\n0.525840 0.387476 0.253884 O\n0.253883 0.832801 0.525841 O\n0.862523 0.724160 0.417201 O\n0.417200 -0.003884 0.862524 O\n0.206761 0.700453 0.963496 O\n0.963495 0.129291 0.206762 O\n0.549548 0.043238 0.120708 O\n0.120708 0.286506 0.549548 O\n0.970067 0.862028 0.511498 O\n0.511496 0.656409 0.970069 O\n0.593591 0.738503 0.387974 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 5.414618472156333,
"density_atomic": 0.09560952051733021,
"volume": 271.9394455627171,
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"formula_full": "Ag4 Te2 H8 O12",
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{
"id": "jvasp-112383",
"created_at": "2022-09-04T14:38:40.170870Z",
"updated_at": "2022-09-04T14:38:40.170889Z",
"structure_string": "Ag2 Hg2 As2 O8\n1.0\n6.756439 0.163230 4.529772\n4.592867 5.022784 1.560869\n-0.049446 0.111060 6.090641\nAg Hg As O\n2 2 2 8\ndirect\n0.699728 0.800272 0.699727 Ag\n0.449728 0.550272 0.449727 Ag\n0.055259 0.444741 0.055259 Hg\n0.805259 0.194741 0.805258 Hg\n0.377935 0.122065 0.377935 As\n0.127936 0.872064 0.127934 As\n0.048079 0.291909 0.491581 O\n0.388074 0.262137 0.564345 O\n0.491582 0.168431 0.048078 O\n0.564346 0.785443 0.388073 O\n0.464556 0.685655 0.987863 O\n0.081569 0.758418 0.958091 O\n0.987864 0.861925 0.464555 O\n0.958091 0.201921 0.081568 O\n",
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"elements": [
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],
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"density": 7.269726666121199,
"density_atomic": 0.06850038043867573,
"volume": 204.37842695681607,
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"formula_full": "Ag2 Hg2 As2 O8",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-120613",
"created_at": "2022-09-04T14:38:47.857017Z",
"updated_at": "2022-09-04T14:38:47.857047Z",
"structure_string": "Ta4 H8 O14\n1.0\n6.725749 -0.067292 4.301887\n2.953680 6.111962 3.045072\n-0.060461 0.099045 7.346958\nTa H O\n4 8 14\ndirect\n0.276603 0.505531 0.789942 Ta\n0.744469 0.973396 0.822076 Ta\n0.789942 0.427924 0.276603 Ta\n0.822076 0.460058 0.744469 Ta\n0.980601 0.019399 0.980601 H\n0.230601 0.269399 0.230601 H\n0.211480 0.792139 0.005517 H\n0.005517 -0.009137 0.211480 H\n0.259137 0.244482 0.457861 H\n0.457861 0.038520 0.259137 H\n0.611786 0.888214 0.611786 H\n0.361786 0.638214 0.361786 H\n0.776540 0.530917 0.486041 O\n0.384686 0.607330 0.873456 O\n0.873456 0.134528 0.384686 O\n0.829507 0.170493 0.829507 O\n0.448883 0.551117 0.448883 O\n0.486042 0.206501 0.776540 O\n0.043499 0.763958 0.719083 O\n0.642670 0.865314 0.115472 O\n0.698883 0.801117 0.698883 O\n0.079506 0.420494 0.079506 O\n0.719083 0.473460 0.043498 O\n0.320927 0.179073 0.320927 O\n0.115473 0.376543 0.642670 O\n0.070927 0.929073 0.070927 O\n",
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"formula_full": "Ta4 H8 O14",
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{
"id": "jvasp-116869",
"created_at": "2022-09-04T14:38:46.017553Z",
"updated_at": "2022-09-04T14:38:46.017580Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.817048 0.000142 2.476994\n-2.414046 5.568852 1.469493\n-0.011345 0.000543 5.417085\nLi Fe P O\n2 2 2 8\ndirect\n0.437095 0.249976 0.436971 Li\n0.187095 0.750021 0.186933 Li\n0.808247 0.249994 0.808198 Fe\n0.558253 0.750004 0.558195 Fe\n0.129492 0.250010 0.129512 P\n0.879488 0.749988 0.879526 P\n0.797735 0.090977 0.245908 O\n0.322551 0.103675 0.133980 O\n0.737769 0.603720 0.218889 O\n0.836728 0.590899 0.706931 O\n0.134052 0.396292 0.322587 O\n0.245822 0.409085 0.797819 O\n0.706788 0.909039 0.836874 O\n0.218886 0.896309 0.737666 O\n",
"nsites": 14,
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"formula_full": "Li2 Fe2 P2 O8",
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"spacegroup": 43
},
{
"id": "jvasp-119550",
"created_at": "2022-09-04T14:38:51.334850Z",
"updated_at": "2022-09-04T14:38:51.334878Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n4.975093 -0.043298 -1.524932\n-2.455224 5.610883 0.721330\n-0.077006 0.067218 8.691316\nLi V C O\n4 2 4 12\ndirect\n0.209997 0.466147 0.162464 Li\n0.798500 0.966208 0.337783 Li\n0.499620 0.045433 0.662341 Li\n0.588216 0.545606 0.837709 Li\n0.864096 0.506201 0.500225 V\n0.113826 0.005781 0.000207 V\n0.844337 0.604823 0.202396 C\n0.392146 0.104965 0.298143 C\n-0.004462 0.907098 0.702422 C\n0.042854 0.406891 0.798159 C\n0.784333 0.904694 0.755202 O\n0.965443 0.866035 0.554304 O\n0.246923 0.950932 0.809953 O\n0.187150 0.450692 0.691225 O\n0.551304 0.146433 0.446384 O\n0.492486 0.061280 0.191127 O\n0.129921 0.106798 0.244665 O\n0.855103 0.645882 0.054238 O\n0.051978 0.561078 0.309863 O\n0.160216 0.365281 0.946424 O\n0.635609 0.607140 0.255291 O\n0.778800 0.405060 0.744565 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.09126918962619478,
"volume": 241.04519926279562,
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"formula_full": "Li4 V2 C4 O12",
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{
"id": "jvasp-122064",
"created_at": "2022-09-04T14:38:54.338859Z",
"updated_at": "2022-09-04T14:38:54.338894Z",
"structure_string": "Te4 H4 O6 F8\n1.0\n10.612514 0.025370 5.321965\n9.691711 4.307797 0.901267\n0.006706 -0.031188 6.223231\nTe H O F\n4 4 6 8\ndirect\n0.692235 0.410027 0.082759 Te\n0.814978 0.082758 0.410026 Te\n0.839973 0.557764 0.435022 Te\n0.167241 0.435022 0.557764 Te\n0.437965 0.761113 0.806788 H\n0.994133 0.806788 0.761113 H\n0.488886 0.812036 0.255867 H\n0.443212 0.255866 0.812035 H\n0.526875 0.207421 0.604536 O\n0.661166 0.604537 0.207422 O\n0.042578 0.723125 0.588833 O\n0.645463 0.588833 0.723125 O\n0.537109 0.462891 0.462890 O\n0.787109 0.712891 0.712890 O\n0.565148 0.355088 0.847971 F\n0.231793 0.847972 0.355088 F\n0.894911 0.684852 0.018207 F\n0.402028 0.018206 0.684851 F\n0.211029 0.153191 0.359113 F\n0.276667 0.359114 0.153191 F\n0.096810 0.038970 0.973332 F\n0.890885 0.973334 0.038971 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.497239293085934,
"density_atomic": 0.0781498102813162,
"volume": 281.51060022803006,
"volume_molar": 7.705893000024023,
"formula_full": "Te4 H4 O6 F8",
"formula_reduced": "Te2H2O3F4",
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{
"id": "jvasp-95008",
"created_at": "2022-09-04T14:35:40.818907Z",
"updated_at": "2022-09-04T14:35:40.818925Z",
"structure_string": "K3 Cr1 F3\n1.0\n5.376961 0.602419 3.061823\n2.339625 4.890927 3.024719\n-0.015403 0.016440 6.080502\nK Cr F\n3 1 3\ndirect\n0.226228 0.275379 0.258082 K\n0.479741 0.530292 0.544885 K\n0.734680 0.783771 0.749538 K\n-0.019522 0.029504 0.041099 Cr\n0.194661 0.244057 0.828706 F\n0.978353 0.031624 0.680213 F\n0.765863 0.815376 0.257475 F\n",
"nsites": 7,
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"elements": [
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],
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"volume": 151.38992758829073,
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"formula_full": "K3 Cr1 F3",
"formula_reduced": "K3CrF3",
"formula_anonymous": "AB3C3",
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"spacegroup": 44
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{
"id": "jvasp-48133",
"created_at": "2022-09-04T14:35:43.000298Z",
"updated_at": "2022-09-04T14:35:43.000326Z",
"structure_string": "Fe4 O7 F1\n1.0\n-0.054825 4.348805 2.874746\n-0.054825 4.348805 -2.874746\n-4.348805 0.054825 -2.874746\nFe O F\n4 7 1\ndirect\n0.775224 0.750000 0.525224 Fe\n0.241490 0.250000 0.491490 Fe\n0.500495 0.489711 0.990207 Fe\n0.979916 0.010290 0.990207 Fe\n0.547826 0.250000 0.797826 O\n0.060850 0.750001 0.810851 O\n0.503108 0.801032 0.696944 O\n-0.002026 0.306166 0.696943 O\n0.503108 0.193835 0.304139 O\n-0.002026 0.698969 0.304139 O\n0.942198 0.250000 0.192198 O\n0.449853 0.750000 0.199853 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 5.412661704047361,
"density_atomic": 0.11037759651224777,
"volume": 108.71771427518311,
"volume_molar": 5.455944820588451,
"formula_full": "Fe4 O7 F1",
"formula_reduced": "Fe4O7F",
"formula_anonymous": "AB4C7",
"energy_above_hull": 2.9702005652083336,
"spacegroup": 44
}
]
}