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{
"id": "jvasp-32877",
"created_at": "2022-09-04T14:37:55.833085Z",
"updated_at": "2022-09-04T14:37:55.833104Z",
"structure_string": "Ni4 H16 C8 S16 N8\n1.0\n7.032317 0.041532 0.000000\n0.006073 8.448827 0.000000\n0.000000 0.000000 12.732671\nNi H C S N\n4 16 8 16 8\ndirect\n0.861224 0.975495 0.873391 Ni\n0.638776 0.524505 0.373391 Ni\n0.138776 0.024505 0.126609 Ni\n0.361224 0.475495 0.626608 Ni\n0.514194 0.883351 0.853347 H\n0.309650 0.446884 0.912742 H\n0.014194 0.383351 0.646653 H\n0.190350 0.053116 0.412742 H\n0.682876 0.042878 0.487584 H\n0.866224 0.484305 0.736120 H\n0.633777 0.015695 0.236120 H\n0.182875 0.542879 0.012416 H\n0.809651 0.946884 0.587258 H\n0.985806 0.616649 0.353347 H\n0.485806 0.116649 0.146653 H\n0.817125 0.457122 0.987584 H\n0.690349 0.553116 0.087258 H\n0.317124 0.957122 0.512416 H\n0.133776 0.515695 0.263880 H\n0.366223 0.984306 0.763880 H\n0.604021 0.254125 0.261776 C\n0.191726 0.300869 0.025043 C\n0.395979 0.745875 0.738224 C\n0.808274 0.699131 0.974957 C\n0.691726 0.800869 0.474957 C\n0.104020 0.754126 0.238224 C\n0.308274 0.199131 0.525043 C\n0.895980 0.245874 0.761776 C\n0.282578 0.121500 0.985940 S\n0.782578 0.621500 0.514060 S\n0.506679 0.434498 0.228217 S\n0.051523 0.275922 0.133761 S\n0.448477 0.224078 0.633761 S\n0.493321 0.565502 0.771783 S\n0.993322 0.065503 0.728217 S\n0.948477 0.724078 0.866239 S\n0.258883 0.724588 0.627755 S\n0.217422 0.378500 0.485940 S\n0.717422 0.878500 0.014060 S\n0.006678 0.934498 0.271783 S\n0.741117 0.275412 0.372245 S\n0.241116 0.775413 0.127755 S\n0.758884 0.224587 0.872245 S\n0.551523 0.775922 0.366239 S\n0.575433 0.120564 0.210557 N\n0.225271 0.438012 0.978495 N\n0.075432 0.620565 0.289443 N\n0.924568 0.379435 0.710557 N\n0.274729 0.061988 0.478495 N\n0.424567 0.879436 0.789443 N\n0.725271 0.938012 0.521505 N\n0.774729 0.561988 0.021505 N\n",
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"density_atomic": 0.06873703786687813,
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"volume_molar": 8.761129293442902,
"formula_full": "Ni4 H16 C8 S16 N8",
"formula_reduced": "NiH4C2(S2N)2",
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{
"id": "jvasp-39018",
"created_at": "2022-09-04T14:37:55.971903Z",
"updated_at": "2022-09-04T14:37:55.971931Z",
"structure_string": "Zn6 P4 O16\n1.0\n0.000000 4.930331 0.039510\n9.314353 0.000000 0.000000\n0.000000 -4.899345 -6.524862\nZn P O\n6 4 16\ndirect\n0.832547 0.370621 0.840851 Zn\n0.167451 0.870621 0.659149 Zn\n0.167452 0.629379 0.159149 Zn\n0.832548 0.129379 0.340851 Zn\n0.000000 0.000000 0.000000 Zn\n-0.000001 0.500000 0.500000 Zn\n0.661641 0.816286 0.160649 P\n0.338358 0.316287 0.339351 P\n0.661641 0.683713 0.660649 P\n0.338357 0.183713 0.839351 P\n0.941221 0.678134 0.626899 O\n0.680680 0.120972 0.031668 O\n0.319319 0.620972 0.468331 O\n0.941222 0.821865 0.126899 O\n0.058777 0.321865 0.373101 O\n0.058776 0.178135 0.873101 O\n0.779769 0.912671 0.348248 O\n0.395209 0.159791 0.304556 O\n0.220230 0.087328 0.651752 O\n0.779768 0.587328 0.848248 O\n0.604790 0.659791 0.195444 O\n0.680679 0.379027 0.531668 O\n0.395209 0.340209 0.804556 O\n0.604789 0.840209 0.695444 O\n0.220230 0.412671 0.151752 O\n0.319319 0.879027 0.968331 O\n",
"nsites": 26,
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"elements": [
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"density_atomic": 0.08729601064977222,
"volume": 297.83720706677957,
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"formula_full": "Zn6 P4 O16",
"formula_reduced": "Zn3(PO4)2",
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{
"id": "jvasp-30387",
"created_at": "2022-09-04T14:37:56.204651Z",
"updated_at": "2022-09-04T14:37:56.204676Z",
"structure_string": "Al4 H12 O12\n1.0\n5.046184 0.000000 0.653385\n0.000000 8.706653 0.000000\n0.588161 0.000000 4.752855\nAl H O\n4 12 12\ndirect\n0.045451 0.333994 0.970986 Al\n0.454548 0.833994 0.029015 Al\n0.545451 0.166006 0.970985 Al\n0.954547 0.666006 0.029014 Al\n0.771638 0.181060 0.388796 H\n0.875225 0.958500 0.785919 H\n0.726924 0.883434 0.394675 H\n0.624773 0.458501 0.214080 H\n0.728360 0.681060 0.611204 H\n0.773075 0.383434 0.605325 H\n0.375226 0.541499 0.785920 H\n0.273075 0.116566 0.605326 H\n0.226924 0.616565 0.394675 H\n0.124774 0.041499 0.214081 H\n0.228361 0.818939 0.611204 H\n0.271639 0.318939 0.388797 H\n0.697989 0.802575 0.261779 O\n0.802010 0.302575 0.738221 O\n0.677048 0.669349 0.821746 O\n0.688016 0.981535 0.773784 O\n0.311983 0.018465 0.226216 O\n0.302010 0.197425 0.738222 O\n0.197989 0.697424 0.261779 O\n0.177048 0.830650 0.821747 O\n0.188017 0.518465 0.773784 O\n0.822951 0.169349 0.178253 O\n0.322951 0.330650 0.178254 O\n0.811982 0.481535 0.226216 O\n",
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"density_atomic": 0.13627125773657459,
"volume": 205.47252931448455,
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"formula_full": "Al4 H12 O12",
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"formula_anonymous": "AB3C3",
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{
"id": "jvasp-12798",
"created_at": "2022-09-04T14:37:56.402555Z",
"updated_at": "2022-09-04T14:37:56.402577Z",
"structure_string": "Na12 Ga4 S12\n1.0\n6.907935 0.000000 0.000000\n0.000000 7.166408 -0.099427\n0.000000 -0.028362 12.704434\nNa Ga S\n12 4 12\ndirect\n0.463462 0.724229 0.790189 Na\n0.963462 0.775772 0.709810 Na\n0.536539 0.275772 0.209811 Na\n0.036539 0.224229 0.290189 Na\n0.503351 0.338226 0.610369 Na\n0.003350 0.161775 0.889631 Na\n0.496650 0.661775 0.389631 Na\n0.996651 0.838226 0.110369 Na\n0.502650 0.209742 0.898813 Na\n0.002650 0.290258 0.601186 Na\n0.497351 0.790258 0.101186 Na\n0.997351 0.709742 0.398814 Na\n0.357738 0.913899 0.583693 Ga\n0.642263 0.086102 0.416306 Ga\n0.142262 0.413899 0.083693 Ga\n0.857738 0.586102 0.916306 Ga\n0.742975 0.879885 0.926548 S\n0.699310 0.924157 0.570023 S\n0.199310 0.575844 0.929976 S\n0.300691 0.075844 0.429976 S\n0.800691 0.424156 0.070024 S\n0.257429 0.071742 0.728706 S\n0.757430 0.428258 0.771294 S\n0.742571 0.928258 0.271294 S\n0.242571 0.571742 0.228706 S\n0.257026 0.120116 0.073451 S\n0.757026 0.379884 0.426549 S\n0.242975 0.620116 0.573451 S\n",
"nsites": 28,
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"elements": [
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"density": 2.480715709851557,
"density_atomic": 0.04452115158102043,
"volume": 628.9145497291344,
"volume_molar": 13.526471230288811,
"formula_full": "Na12 Ga4 S12",
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"formula_anonymous": "AB3C3",
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"spacegroup": 14
},
{
"id": "jvasp-39642",
"created_at": "2022-09-04T14:37:56.457658Z",
"updated_at": "2022-09-04T14:37:56.457677Z",
"structure_string": "Sr4 Te4 O12\n1.0\n0.000000 6.793373 -0.024664\n7.254667 0.000000 0.000000\n0.000000 -5.132111 -6.992336\nSr Te O\n4 4 12\ndirect\n0.863138 0.626878 0.131360 Sr\n0.136861 0.126878 0.368640 Sr\n0.136861 0.373122 0.868640 Sr\n0.863139 0.873122 0.631360 Sr\n0.375957 0.829846 0.101603 Te\n0.624043 0.329846 0.398396 Te\n0.624043 0.170154 0.898397 Te\n0.375957 0.670154 0.601604 Te\n0.772160 0.531280 0.568045 O\n0.227840 0.031280 0.931955 O\n0.401040 0.585743 0.819621 O\n0.598960 0.085743 0.680379 O\n0.598960 0.414257 0.180379 O\n0.916183 0.312125 0.023445 O\n0.083817 0.687876 0.976555 O\n0.916183 0.187875 0.523446 O\n0.772159 0.968720 0.068045 O\n0.083817 0.812125 0.476554 O\n0.401040 0.914258 0.319621 O\n0.227840 0.468720 0.431955 O\n",
"nsites": 20,
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"elements": [
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"Te",
"O"
],
"chemical_system": "O-Sr-Te",
"density": 5.059924499868939,
"density_atomic": 0.05788273300196125,
"volume": 345.52618652824043,
"volume_molar": 10.404036657695398,
"formula_full": "Sr4 Te4 O12",
"formula_reduced": "SrTeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"id": "jvasp-29467",
"created_at": "2022-09-04T14:37:56.848001Z",
"updated_at": "2022-09-04T14:37:56.848031Z",
"structure_string": "Bi4 Te4 I4 O12\n1.0\n7.100558 0.000000 0.000000\n0.000000 7.809202 -2.012399\n0.000000 0.032756 9.144858\nBi Te I O\n4 4 4 12\ndirect\n0.133426 0.672709 0.405855 Bi\n0.866574 0.327291 0.594146 Bi\n0.633426 0.827291 0.594145 Bi\n0.366574 0.172710 0.405855 Bi\n0.820261 0.993294 0.261175 Te\n0.179739 0.006706 0.738825 Te\n0.679739 0.493295 0.261175 Te\n0.320261 0.506706 0.738825 Te\n0.659710 0.145802 0.869862 I\n0.840291 0.645802 0.869862 I\n0.340290 0.854198 0.130138 I\n0.159710 0.354198 0.130138 I\n0.879710 0.770782 0.287116 O\n0.506705 0.375001 0.611034 O\n0.651691 0.031341 0.434773 O\n0.151690 0.468660 0.565227 O\n0.120290 0.229218 0.712885 O\n0.006705 0.124999 0.388967 O\n0.348310 0.968659 0.565227 O\n0.993296 0.875001 0.611034 O\n0.620290 0.270782 0.287116 O\n0.848310 0.531341 0.434773 O\n0.493296 0.624999 0.388966 O\n0.379710 0.729218 0.712884 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.693658671446177,
"density_atomic": 0.04728620409599145,
"volume": 507.54761264574694,
"volume_molar": 12.73551319064435,
"formula_full": "Bi4 Te4 I4 O12",
"formula_reduced": "BiTeIO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 14
},
{
"id": "jvasp-5818",
"created_at": "2022-09-04T14:37:59.975019Z",
"updated_at": "2022-09-04T14:37:59.975043Z",
"structure_string": "Ga4 P4 S16\n1.0\n0.000000 8.055724 0.264446\n7.858803 0.000000 0.000000\n0.000000 -7.617484 -9.115825\nGa P S\n4 4 16\ndirect\n0.376055 0.534857 0.616592 Ga\n0.623945 0.034857 0.883409 Ga\n0.623945 0.465143 0.383408 Ga\n0.376055 0.965142 0.116592 Ga\n0.358201 0.743880 0.353445 P\n0.358202 0.756120 0.853446 P\n0.641799 0.256120 0.646555 P\n0.641798 0.243880 0.146554 P\n0.222286 0.535890 0.724559 S\n0.222286 0.964110 0.224558 S\n0.251343 0.725338 0.969862 S\n0.748658 0.225338 0.530138 S\n0.748658 0.274662 0.030138 S\n0.251342 0.774661 0.469862 S\n0.298498 0.233093 0.009814 S\n0.753527 0.023073 0.273338 S\n0.701503 0.766906 0.990186 S\n0.298498 0.266906 0.509815 S\n0.777715 0.035890 0.775442 S\n0.246473 0.523073 0.226662 S\n0.246473 0.976926 0.726662 S\n0.753528 0.476927 0.773338 S\n0.701502 0.733093 0.490185 S\n0.777714 0.464110 0.275441 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.709476322190062,
"density_atomic": 0.04275963984087376,
"volume": 561.2769445513079,
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"formula_full": "Ga4 P4 S16",
"formula_reduced": "GaPS4",
"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-33885",
"created_at": "2022-09-04T14:37:57.390240Z",
"updated_at": "2022-09-04T14:37:57.390265Z",
"structure_string": "C4 O8\n1.0\n4.370043 0.776646 0.000000\n0.000000 0.000000 4.066558\n-4.567599 -8.526997 0.000000\nC O\n4 8\ndirect\n0.310964 0.282347 0.198820 C\n0.189035 0.782348 0.301179 C\n0.689035 0.717653 0.801179 C\n0.810964 0.217653 0.698820 C\n0.405536 0.383506 0.114929 O\n0.094464 0.883507 0.385070 O\n0.594463 0.616494 0.885070 O\n0.905535 0.116494 0.614929 O\n0.224456 0.446000 0.292398 O\n0.275544 0.946000 0.207602 O\n0.775543 0.554001 0.707602 O\n0.724455 0.054001 0.792398 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.1320300956161513,
"density_atomic": 0.08752236683984414,
"volume": 137.1078095038108,
"volume_molar": 6.880687734393454,
"formula_full": "C4 O8",
"formula_reduced": "CO2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.8691690000000003,
"spacegroup": 14
},
{
"id": "jvasp-26529",
"created_at": "2022-09-04T14:37:57.424759Z",
"updated_at": "2022-09-04T14:37:57.424781Z",
"structure_string": "Cr2 F4\n1.0\n0.000000 3.552290 -0.030919\n4.700723 0.000000 0.000000\n0.000000 -2.951855 -4.688976\nCr F\n2 4\ndirect\n-0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.751187 0.802894 0.206138 F\n0.248813 0.302894 0.293863 F\n0.751186 0.697105 0.706138 F\n0.248813 0.197105 0.793863 F\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.7963225516231316,
"density_atomic": 0.07621263619108143,
"volume": 78.72710222169343,
"volume_molar": 7.901761520099108,
"formula_full": "Cr2 F4",
"formula_reduced": "CrF2",
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"spacegroup": 14
},
{
"id": "jvasp-40991",
"created_at": "2022-09-04T14:37:57.430102Z",
"updated_at": "2022-09-04T14:37:57.430126Z",
"structure_string": "Li6 Mn2 P4 O16\n1.0\n0.000000 4.759844 0.001694\n9.059485 0.000000 0.000000\n0.000000 -4.318854 -6.417132\nLi Mn P O\n6 2 4 16\ndirect\n0.336499 0.131255 0.332143 Li\n0.000000 0.500000 0.000000 Li\n0.663501 0.631256 0.167858 Li\n0.000000 0.000000 0.500000 Li\n0.336499 0.368745 0.832143 Li\n0.663502 0.868745 0.667858 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.167521 0.822015 0.192189 P\n0.832479 0.322015 0.307812 P\n0.167522 0.677986 0.692189 P\n0.832479 0.177985 0.807812 P\n0.465595 0.651232 0.662308 O\n0.827328 0.879642 0.992336 O\n0.534405 0.151232 0.837692 O\n0.172673 0.379642 0.507664 O\n0.754295 0.407360 0.116540 O\n0.874349 0.154792 0.291787 O\n0.125651 0.845209 0.708213 O\n0.754295 0.092640 0.616539 O\n0.827327 0.620359 0.492336 O\n0.465595 0.848769 0.162308 O\n0.172673 0.120359 0.007664 O\n0.534405 0.348768 0.337693 O\n0.245705 0.907360 0.383461 O\n0.874349 0.345209 0.791787 O\n0.245706 0.592640 0.883461 O\n0.125651 0.654792 0.208213 O\n",
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"elements": [
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],
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"density_atomic": 0.1012103356655743,
"volume": 276.6515871710909,
"volume_molar": 5.950124283648998,
"formula_full": "Li6 Mn2 P4 O16",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-26561",
"created_at": "2022-09-04T14:37:57.504399Z",
"updated_at": "2022-09-04T14:37:57.504419Z",
"structure_string": "Na2 Mn2 F8\n1.0\n0.000000 5.734013 0.003845\n4.952738 0.000000 0.000000\n0.000000 -1.845359 -5.514060\nNa Mn F\n2 2 8\ndirect\n0.500000 0.500000 -0.000000 Na\n0.499999 0.000000 0.500000 Na\n-0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.309452 0.151483 0.112184 F\n0.690547 0.651483 0.387815 F\n0.690547 0.848518 0.887815 F\n0.309452 0.348518 0.612184 F\n0.879354 0.233199 0.665977 F\n0.120645 0.733200 0.834022 F\n0.120645 0.766801 0.334022 F\n0.879354 0.266801 0.165977 F\n",
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"elements": [
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],
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"density": 3.2651273994753396,
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"volume": 156.55900158397085,
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"formula_full": "Na2 Mn2 F8",
"formula_reduced": "NaMnF4",
"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-10720",
"created_at": "2022-09-04T14:37:58.176977Z",
"updated_at": "2022-09-04T14:37:58.177006Z",
"structure_string": "Li4 Er4 O8\n1.0\n0.000000 6.099003 -0.004658\n6.105373 0.000000 0.000000\n0.000000 -2.993663 -5.414380\nLi Er O\n4 4 8\ndirect\n0.708559 0.344384 0.935876 Li\n0.291441 0.844384 0.564124 Li\n0.291441 0.655615 0.064124 Li\n0.708559 0.155615 0.435876 Li\n0.766349 0.869217 0.021549 Er\n0.766349 0.630782 0.521549 Er\n0.233651 0.130782 0.978451 Er\n0.233651 0.369218 0.478451 Er\n0.012612 0.672037 0.343951 O\n0.545912 0.607739 0.738162 O\n0.987388 0.172037 0.156049 O\n0.987388 0.327963 0.656049 O\n0.454088 0.392260 0.261838 O\n0.454088 0.107740 0.761838 O\n0.545912 0.892260 0.238162 O\n0.012612 0.827963 0.843951 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Er",
"O"
],
"chemical_system": "Er-Li-O",
"density": 6.790348874268571,
"density_atomic": 0.07932623612646521,
"volume": 201.6987163552312,
"volume_molar": 7.5916128812657275,
"formula_full": "Li4 Er4 O8",
"formula_reduced": "LiErO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.9160792499999996,
"spacegroup": 14
}
]
}