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{
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"results": [
{
"id": "jvasp-86554",
"created_at": "2022-09-04T14:36:05.409346Z",
"updated_at": "2022-09-04T14:36:05.409376Z",
"structure_string": "Hg2 C2 S2 O6 F6\n1.0\n5.064907 -0.026199 -0.647031\n-0.398761 5.217588 -0.397606\n-0.082654 0.334347 9.885966\nHg C S O F\n2 2 2 6 6\ndirect\n0.168093 0.133114 0.587221 Hg\n0.831909 0.866887 0.412779 Hg\n0.335437 0.238775 0.126898 C\n0.664565 0.761226 0.873102 C\n0.355334 0.434288 0.290232 S\n0.644668 0.565712 0.709768 S\n0.083196 0.476414 0.304748 O\n0.916805 0.523587 0.695252 O\n0.507758 0.719841 0.607670 O\n0.515613 0.669031 0.262307 O\n0.484389 0.330969 0.737693 O\n0.492243 0.280160 0.392331 O\n0.169277 0.028676 0.132815 F\n0.579289 0.167214 0.112272 F\n0.243435 0.370958 0.019435 F\n0.830725 -0.028676 0.867186 F\n0.756567 0.629043 0.980565 F\n0.420713 0.832787 0.887728 F\n",
"nsites": 18,
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"elements": [
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],
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},
{
"id": "jvasp-86948",
"created_at": "2022-09-04T14:36:10.274257Z",
"updated_at": "2022-09-04T14:36:10.274286Z",
"structure_string": "Rb2 C2 S2 O6 F6\n1.0\n5.032536 0.000000 -1.186590\n0.000000 5.905411 0.000000\n-0.058000 0.000000 9.270478\nRb C S O F\n2 2 2 6 6\ndirect\n0.038607 0.830646 0.158571 Rb\n-0.038607 0.330646 0.841429 Rb\n0.368725 0.951703 0.627786 C\n0.631276 0.451703 0.372214 C\n0.593632 0.313510 0.188294 S\n0.406369 0.813510 0.811706 S\n0.480190 0.582752 0.785421 O\n0.519811 0.082752 0.214579 O\n0.387627 0.451298 0.094761 O\n0.143613 0.837015 0.842638 O\n0.856388 0.337015 0.157362 O\n0.612373 0.951298 0.905239 O\n0.396695 0.450545 0.413218 F\n0.817166 0.348697 0.479872 F\n0.603306 0.950545 0.586782 F\n0.293871 0.171232 0.635795 F\n0.706130 0.671232 0.364205 F\n0.182835 0.848697 0.520128 F\n",
"nsites": 18,
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"elements": [
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"S",
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"F"
],
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"density_atomic": 0.06542963328055565,
"volume": 275.10470558222175,
"volume_molar": 9.20399589308054,
"formula_full": "Rb2 C2 S2 O6 F6",
"formula_reduced": "RbCS(OF)3",
"formula_anonymous": "ABCD3E3",
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"spacegroup": 4
},
{
"id": "jvasp-96791",
"created_at": "2022-09-04T14:36:16.345077Z",
"updated_at": "2022-09-04T14:36:16.345106Z",
"structure_string": "H40 C12 N4 Cl4 O4\n1.0\n5.244877 0.000000 0.000000\n-0.000000 7.394971 0.000000\n0.000000 0.000000 14.130869\nH C N Cl O\n40 12 4 4 4\ndirect\n0.794246 0.872777 0.563376 H\n0.273800 0.916712 0.077813 H\n0.773800 0.416712 0.422187 H\n0.726201 0.416712 0.922187 H\n0.032643 0.465764 0.145456 H\n0.226200 0.916712 0.577813 H\n0.967357 0.534236 0.854544 H\n0.967357 0.965764 0.854544 H\n0.939939 0.750000 0.994820 H\n0.205754 0.127223 0.436624 H\n0.560062 0.750000 0.494820 H\n0.216262 0.911085 0.705533 H\n0.060062 0.250000 0.005180 H\n0.783738 0.411085 0.294467 H\n0.447700 0.250000 0.218286 H\n0.705755 0.872777 0.063376 H\n0.947700 0.750000 0.281714 H\n0.283738 0.911085 0.205533 H\n0.294246 0.127223 0.936624 H\n0.794246 0.627223 0.563376 H\n0.205754 0.372777 0.436624 H\n0.032643 0.034236 0.145456 H\n0.294246 0.372777 0.936624 H\n0.726201 0.083288 0.922187 H\n0.052301 0.250000 0.718286 H\n0.226200 0.583288 0.577813 H\n0.467357 0.465764 0.645456 H\n0.532643 0.534236 0.354544 H\n0.773800 0.083288 0.422187 H\n0.783738 0.088915 0.294467 H\n0.439939 0.250000 0.505180 H\n0.552301 0.750000 0.781714 H\n0.216262 0.588915 0.705533 H\n0.716263 0.088915 0.794467 H\n0.705755 0.627223 0.063376 H\n0.467357 0.034236 0.645456 H\n0.273800 0.583288 0.077813 H\n0.283738 0.588915 0.205533 H\n0.716263 0.411085 0.794467 H\n0.532643 0.965764 0.354544 H\n0.160179 0.916663 0.143076 C\n0.322054 0.250000 0.440983 C\n0.839821 0.416663 0.856924 C\n0.160179 0.583337 0.143076 C\n0.660179 0.416663 0.356924 C\n0.177947 0.250000 0.940983 C\n0.822054 0.750000 0.059017 C\n0.839821 0.083337 0.856924 C\n0.660179 0.083337 0.356924 C\n0.677947 0.750000 0.559017 C\n0.339821 0.583337 0.643076 C\n0.339821 0.916663 0.643076 C\n0.501924 0.750000 0.642108 N\n0.998077 0.750000 0.142108 N\n0.001924 0.250000 0.857892 N\n0.498076 0.250000 0.357892 N\n0.856736 0.250000 0.602798 Cl\n0.356736 0.750000 0.897202 Cl\n0.643265 0.250000 0.102798 Cl\n0.143265 0.750000 0.397202 Cl\n0.331689 0.250000 0.277010 O\n0.831689 0.750000 0.222990 O\n0.668312 0.750000 0.722990 O\n0.168311 0.250000 0.777010 O\n",
"nsites": 64,
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"elements": [
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"C",
"N",
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],
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"density": 1.352129238494554,
"density_atomic": 0.11677216188120904,
"volume": 548.0758339055712,
"volume_molar": 5.157171592083953,
"formula_full": "H40 C12 N4 Cl4 O4",
"formula_reduced": "H10C3NClO",
"formula_anonymous": "ABCD3E10",
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"spacegroup": 62
},
{
"id": "jvasp-98108",
"created_at": "2022-09-04T14:36:02.150917Z",
"updated_at": "2022-09-04T14:36:02.150944Z",
"structure_string": "Rb2 Pr2 P6 H2 O20\n1.0\n6.835510 -0.006821 1.928812\n0.386454 7.367973 2.160738\n0.004015 0.011222 8.709748\nRb Pr P H O\n2 2 6 2 20\ndirect\n0.296887 0.303216 0.971959 Rb\n0.703113 0.696783 0.028041 Rb\n0.728551 0.633691 0.508658 Pr\n0.271449 0.366308 0.491342 Pr\n0.821856 0.298678 0.346198 P\n0.831685 0.227540 0.818437 P\n0.168315 0.772460 0.181564 P\n0.356882 0.964248 0.353510 P\n0.178144 0.701321 0.653802 P\n0.643119 0.035751 0.646491 P\n0.811589 0.186250 0.083338 H\n0.188411 0.813749 0.916662 H\n0.632557 0.421850 0.372298 O\n0.041743 0.640526 0.570818 O\n0.701803 0.394163 0.766786 O\n0.298197 0.605836 0.233214 O\n0.905994 0.288237 0.170918 O\n0.950290 0.749662 0.236271 O\n0.374739 0.166106 0.311513 O\n0.788279 0.064172 0.748582 O\n0.539002 0.843749 0.328904 O\n0.367443 0.578149 0.627703 O\n0.094006 0.711763 0.829082 O\n0.211721 0.935827 0.251418 O\n0.766766 0.091140 0.455624 O\n0.625261 0.833894 0.688488 O\n0.049710 0.250338 0.763729 O\n0.460998 0.156250 0.671096 O\n0.958257 0.359474 0.429182 O\n0.758324 0.133674 0.008200 O\n0.233234 0.908860 0.544376 O\n0.241675 0.866326 -0.008200 O\n",
"nsites": 32,
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],
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"density": 3.6379407480103776,
"density_atomic": 0.07298189185473979,
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"volume_molar": 8.251554744547082,
"formula_full": "Rb2 Pr2 P6 H2 O20",
"formula_reduced": "RbPrP3HO10",
"formula_anonymous": "ABCD3E10",
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"spacegroup": 2
},
{
"id": "jvasp-48240",
"created_at": "2022-09-04T14:36:17.692197Z",
"updated_at": "2022-09-04T14:36:17.692221Z",
"structure_string": "Li1 V1 P3 H1 O10\n1.0\n4.659379 4.386331 0.094946\n-4.659379 4.386331 -0.094946\n-2.564361 0.000000 5.695354\nLi V P H O\n1 1 3 1 10\ndirect\n0.179685 0.179685 0.500000 Li\n0.655270 0.655270 -0.000000 V\n0.189225 0.548074 0.098343 P\n0.559890 0.559890 0.500000 P\n0.548074 0.189225 0.901656 P\n0.229971 0.229971 0.000000 H\n0.330886 0.652540 0.941731 O\n0.655216 0.968957 0.974625 O\n0.592943 0.705441 0.655588 O\n0.305180 0.581109 0.356960 O\n0.293559 0.184985 0.848292 O\n0.184985 0.293559 0.151707 O\n0.581109 0.305180 0.643039 O\n0.705441 0.592943 0.344411 O\n0.968957 0.655216 0.025374 O\n0.652540 0.330886 0.058269 O\n",
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"elements": [
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],
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"density": 2.203872842547956,
"density_atomic": 0.06810411162007532,
"volume": 234.9344205421456,
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"formula_full": "Li1 V1 P3 H1 O10",
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{
"id": "jvasp-119322",
"created_at": "2022-09-04T14:38:50.788261Z",
"updated_at": "2022-09-04T14:38:50.788297Z",
"structure_string": "Li1 Mn1 P3 H1 O10\n1.0\n5.883186 0.173034 1.906492\n0.068207 5.885335 1.906492\n0.069843 0.071099 6.439344\nLi Mn P H O\n1 1 3 1 10\ndirect\n0.104693 -0.104694 0.500000 Li\n0.321287 0.678712 -0.000000 Mn\n0.798207 0.559586 0.087641 P\n0.417676 0.582324 0.499999 P\n0.440413 0.201793 0.912357 P\n0.770735 0.229265 -0.000000 H\n0.644694 0.672398 0.933819 O\n0.299924 0.990024 0.000676 O\n0.380667 0.757772 0.627296 O\n0.674006 0.596893 0.338636 O\n0.696898 0.165035 0.876490 O\n0.834965 0.303101 0.123509 O\n0.403106 0.325994 0.661363 O\n0.242228 0.619333 0.372703 O\n0.009975 0.700076 -0.000677 O\n0.327601 0.355305 0.066180 O\n",
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{
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"created_at": "2022-09-04T14:36:31.792529Z",
"updated_at": "2022-09-04T14:36:31.792549Z",
"structure_string": "Li1 Mn1 P3 H1 O10\n1.0\n4.660981 4.100991 -0.018650\n-4.660981 4.100991 0.018650\n-2.703889 0.000000 5.875068\nLi Mn P H O\n1 1 3 1 10\ndirect\n-0.110124 -0.110124 0.500000 Li\n0.679373 0.679373 -0.000000 Mn\n0.202683 0.560661 0.088634 P\n0.580768 0.580768 0.500000 P\n0.560661 0.202683 0.911366 P\n0.230922 0.230922 0.000000 H\n0.357236 0.673249 0.937732 O\n0.699550 0.990655 -0.001285 O\n0.618939 0.754574 0.628206 O\n0.326187 0.595520 0.339255 O\n0.305865 0.166869 0.877747 O\n0.166869 0.305865 0.122253 O\n0.595520 0.326187 0.660745 O\n0.754574 0.618939 0.371794 O\n0.990655 0.699550 0.001285 O\n0.673249 0.357236 0.062268 O\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:37:07.181732Z",
"updated_at": "2022-09-04T14:37:07.181759Z",
"structure_string": "V4 Pb4 Cl4 O12\n1.0\n5.309293 -0.000000 0.000000\n0.000000 7.178367 0.000000\n0.000000 0.000000 10.132520\nV Pb Cl O\n4 4 4 12\ndirect\n0.750000 0.930266 0.527178 V\n0.250000 0.430265 0.972822 V\n0.750000 0.569735 0.027178 V\n0.250000 0.069735 0.472822 V\n0.750000 0.397127 0.672708 Pb\n0.750000 0.102873 0.172708 Pb\n0.250000 0.897127 0.827292 Pb\n0.250000 0.602873 0.327292 Pb\n0.750000 0.445588 0.393906 Cl\n0.750000 0.054413 0.893906 Cl\n0.250000 0.554413 0.606094 Cl\n0.250000 0.945588 0.106094 Cl\n0.493281 0.887678 0.410700 O\n0.006718 0.612322 0.910700 O\n0.250000 0.234073 0.360173 O\n0.750000 0.765927 0.639827 O\n0.506718 0.112322 0.589300 O\n0.993281 0.112322 0.589300 O\n0.993281 0.387678 0.089300 O\n0.493281 0.612322 0.910700 O\n0.006718 0.887678 0.410700 O\n0.506718 0.387678 0.089300 O\n0.750000 0.734073 0.139827 O\n0.250000 0.265927 0.860173 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.06214861014030958,
"volume": 386.1711459969336,
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"formula_full": "V4 Pb4 Cl4 O12",
"formula_reduced": "VPbClO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 62
},
{
"id": "jvasp-119118",
"created_at": "2022-09-04T14:38:51.878105Z",
"updated_at": "2022-09-04T14:38:51.878123Z",
"structure_string": "Yb2 Cu2 Pb2 S6\n1.0\n6.861929 0.017465 0.000000\n-5.796163 3.672991 0.000000\n0.000000 0.000000 10.322352\nYb Cu Pb S\n2 2 2 6\ndirect\n-0.000060 0.000060 0.494599 Yb\n0.000060 -0.000060 0.994599 Yb\n0.473714 0.526285 0.244659 Cu\n0.526285 0.473714 0.744659 Cu\n0.755757 0.244242 0.244475 Pb\n0.244243 0.755757 0.744475 Pb\n0.073786 0.926214 0.244618 S\n0.926214 0.073784 0.744618 S\n0.359761 0.640238 0.417327 S\n0.640144 0.359854 0.571821 S\n0.359855 0.640144 0.071821 S\n0.640239 0.359760 0.917327 S\n",
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],
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"volume": 261.2074626058649,
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"formula_full": "Yb2 Cu2 Pb2 S6",
"formula_reduced": "YbCuPbS3",
"formula_anonymous": "ABCD3",
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"spacegroup": 63
},
{
"id": "jvasp-112095",
"created_at": "2022-09-04T14:38:42.830791Z",
"updated_at": "2022-09-04T14:38:42.830819Z",
"structure_string": "H4 C12 S4 O4\n1.0\n3.945378 0.047210 -0.045973\n-1.545580 7.905218 -2.008017\n0.040405 0.141552 9.896256\nH C S O\n4 12 4 4\ndirect\n0.271001 0.557465 0.264412 H\n0.771036 0.057468 0.764418 H\n0.532110 0.760034 0.106233 H\n0.032159 0.260036 0.606241 H\n0.710128 0.692337 0.637900 C\n0.210135 0.192333 0.137901 C\n0.282744 0.077474 0.331688 C\n0.782722 0.577473 0.831686 C\n0.350043 0.346007 0.098135 C\n0.850050 0.846009 0.598136 C\n0.607067 0.534978 0.951959 C\n0.001644 0.123668 0.576320 C\n0.501610 0.623666 0.076315 C\n0.863771 0.015543 0.661525 C\n0.363745 0.515540 0.161520 C\n0.107088 0.034980 0.451961 C\n0.523013 0.320704 0.936742 S\n0.023013 0.820706 0.436742 S\n0.585691 0.513752 0.524124 S\n0.085704 0.013747 0.024127 S\n0.685570 0.708691 0.781879 O\n0.990284 0.496494 0.772736 O\n0.490305 0.996497 0.272739 O\n0.185586 0.208690 0.281880 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "H4 C12 S4 O4",
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"spacegroup": 1
},
{
"id": "jvasp-117276",
"created_at": "2022-09-04T14:38:46.765230Z",
"updated_at": "2022-09-04T14:38:46.765257Z",
"structure_string": "Li4 Al4 Ni4 O12\n1.0\n5.328401 -0.040994 -1.664262\n2.201105 5.095653 -1.922470\n0.083142 -0.024111 8.757941\nLi Al Ni O\n4 4 4 12\ndirect\n0.941552 0.132511 0.376855 Li\n0.441551 0.632512 0.876860 Li\n0.558447 0.367490 0.123142 Li\n0.058447 0.867490 0.623144 Li\n0.627185 0.786450 0.376085 Al\n0.127186 0.286452 0.876085 Al\n0.872813 0.713550 0.123915 Al\n0.372813 0.213549 0.623915 Al\n0.281497 0.463974 0.370296 Ni\n0.218503 0.036029 0.129705 Ni\n0.781495 0.963971 0.870295 Ni\n0.718502 0.536027 0.629704 Ni\n0.860841 0.021190 0.115897 O\n0.942504 0.789643 0.359341 O\n0.442503 0.289643 0.859342 O\n0.557494 0.710357 0.140658 O\n0.057496 0.210357 0.640658 O\n0.327636 0.095749 0.385180 O\n0.827634 0.595749 0.885180 O\n0.172364 0.404253 0.114819 O\n0.672362 0.904252 0.614819 O\n0.639159 0.478810 0.384102 O\n0.139159 0.978810 0.884102 O\n0.360838 0.521192 0.615898 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Li-Ni-O",
"density": 3.9056472344292597,
"density_atomic": 0.1003612765271352,
"volume": 239.13605755613318,
"volume_molar": 6.000462497477065,
"formula_full": "Li4 Al4 Ni4 O12",
"formula_reduced": "LiAlNiO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.6133576166666663,
"spacegroup": 2
},
{
"id": "jvasp-28675",
"created_at": "2022-09-04T14:37:35.940306Z",
"updated_at": "2022-09-04T14:37:35.940337Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.224911 -0.000006 0.000001\n-1.612460 2.792848 -0.000038\n-0.000002 -0.000434 34.112706\nMo W Se S\n2 2 2 6\ndirect\n0.333309 0.666622 0.096638 Mo\n0.666687 0.333371 0.658154 Mo\n0.333337 0.666667 0.468952 W\n0.666668 0.333340 0.279173 W\n0.666673 0.333340 0.418492 Se\n0.666666 0.333327 0.519411 Se\n0.333352 0.666708 0.325043 S\n0.333363 0.666725 0.703728 S\n0.666632 0.333266 0.051063 S\n0.666652 0.333310 0.142253 S\n0.333318 0.666640 0.233318 S\n0.333345 0.666684 0.612522 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.9175377776440925,
"density_atomic": 0.039057146229449446,
"volume": 307.24210953620286,
"volume_molar": 15.418793591886267,
"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.754296544444444,
"spacegroup": 156
}
]
}