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{
"id": "jvasp-19007",
"created_at": "2022-09-04T14:36:41.789947Z",
"updated_at": "2022-09-04T14:36:41.789958Z",
"structure_string": "Zn8 P16\n1.0\n5.105723 -0.000000 -0.000000\n-0.000000 5.105723 -0.000000\n-0.000000 -0.000000 18.630815\nZn P\n8 16\ndirect\n0.153258 0.636623 0.050382 Zn\n0.863376 0.653258 0.300382 Zn\n0.136624 0.346742 0.800382 Zn\n0.653258 0.863376 0.699617 Zn\n0.346742 0.136624 0.199618 Zn\n0.846741 0.363376 0.550382 Zn\n0.636623 0.153258 0.949617 Zn\n0.363376 0.846741 0.449617 Zn\n0.007955 0.018438 0.626017 P\n0.507954 0.481561 0.123983 P\n0.492045 0.518438 0.623983 P\n0.481561 0.507954 0.876017 P\n0.518438 0.492045 0.376017 P\n0.992045 0.981561 0.126017 P\n0.697297 0.181037 0.440848 P\n0.318962 0.197298 0.690848 P\n0.181037 0.697297 0.559152 P\n0.681037 0.802702 0.190848 P\n0.981561 0.992045 0.873983 P\n0.802702 0.681037 0.809152 P\n0.197298 0.318962 0.309152 P\n0.818962 0.302702 0.059152 P\n0.302702 0.818962 0.940848 P\n0.018438 0.007955 0.373983 P\n",
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{
"id": "jvasp-85305",
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"updated_at": "2022-09-04T14:36:08.151315Z",
"structure_string": "Ti2 Ge2 Te12\n1.0\n3.917926 0.000098 0.449260\n1.839605 7.085584 1.261603\n-0.022454 0.012332 17.501463\nTi Ge Te\n2 2 12\ndirect\n0.736587 0.785999 0.740782 Ti\n0.263416 0.214001 0.259218 Ti\n0.280187 0.033483 0.406368 Ge\n0.719816 0.966517 0.593632 Ge\n0.914143 0.917063 0.254655 Te\n0.155326 0.706910 0.982446 Te\n0.411077 0.061856 0.115991 Te\n0.627132 0.400465 0.345373 Te\n0.085861 0.082936 0.745345 Te\n0.588927 0.938144 0.884009 Te\n0.844678 0.293090 0.017554 Te\n0.122537 0.218415 0.536437 Te\n0.877467 0.781584 0.463563 Te\n0.317899 0.543316 0.820801 Te\n0.682104 0.456683 0.179199 Te\n0.372872 0.599534 0.654627 Te\n",
"nsites": 16,
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"elements": [
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"Ge",
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],
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"density": 6.056801406566574,
"density_atomic": 0.03293047962678534,
"volume": 485.87206081826247,
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"formula_full": "Ti2 Ge2 Te12",
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"formula_anonymous": "ABC6",
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{
"id": "jvasp-24276",
"created_at": "2022-09-04T14:38:28.634512Z",
"updated_at": "2022-09-04T14:38:28.634527Z",
"structure_string": "Rb2 U3 I4 O20\n1.0\n7.056271 -0.046775 0.026709\n-0.362603 7.841717 -0.058136\n-2.322832 -0.159809 8.778012\nRb U I O\n2 3 4 20\ndirect\n0.236982 0.575105 0.859384 Rb\n0.763018 0.424896 0.140615 Rb\n0.548780 0.925071 0.198268 U\n0.451220 0.074929 0.801732 U\n0.000000 0.000000 0.000000 U\n0.302027 0.347046 0.431586 I\n0.873009 0.190747 0.612071 I\n0.126991 0.809253 0.387929 I\n0.697973 0.652955 0.568413 I\n0.486188 0.299006 0.871030 O\n0.570629 0.824464 0.449539 O\n0.888230 0.887073 0.285374 O\n0.953219 0.723915 0.567138 O\n0.115333 0.605425 0.290422 O\n0.415015 0.853450 0.724668 O\n0.884668 0.394576 0.709577 O\n0.052487 0.227188 0.056921 O\n0.353417 0.517490 0.577646 O\n0.429371 0.175537 0.550460 O\n0.308792 0.984720 0.986187 O\n0.691208 0.015281 0.013813 O\n0.770481 0.063549 0.754140 O\n0.229519 0.936452 0.245860 O\n0.646583 0.482511 0.422353 O\n0.046782 0.276086 0.432861 O\n0.584986 0.146551 0.275332 O\n0.513812 0.700995 0.128969 O\n0.111771 0.112928 0.714626 O\n0.947514 0.772813 0.943078 O\n",
"nsites": 29,
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"elements": [
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"U",
"I",
"O"
],
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"density_atomic": 0.05967280850855277,
"volume": 485.98349440589,
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},
{
"id": "jvasp-51597",
"created_at": "2022-09-04T14:38:01.554874Z",
"updated_at": "2022-09-04T14:38:01.554899Z",
"structure_string": "Tb10 Ni2 Pb6\n1.0\n4.576714 -7.927101 -0.000000\n4.576714 7.927101 -0.000000\n-0.000000 0.000000 6.700646\nTb Ni Pb\n10 2 6\ndirect\n0.239684 0.239684 0.750000 Tb\n0.666666 0.333333 0.000000 Tb\n-0.000000 0.239684 0.250000 Tb\n0.760315 0.760315 0.250000 Tb\n0.666666 0.333333 0.500000 Tb\n0.333333 0.666666 0.000000 Tb\n0.760315 -0.000000 0.750000 Tb\n0.239684 -0.000000 0.250000 Tb\n-0.000000 0.760315 0.750000 Tb\n0.333333 0.666666 0.500000 Tb\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n-0.000000 0.398841 0.750000 Pb\n0.601158 -0.000000 0.250000 Pb\n-0.000000 0.601158 0.250000 Pb\n0.601158 0.601158 0.750000 Pb\n0.398841 0.398841 0.250000 Pb\n0.398841 -0.000000 0.750000 Pb\n",
"nsites": 18,
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],
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"density": 10.074714925648452,
"density_atomic": 0.0370218118439057,
"volume": 486.19986714569853,
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"formula_full": "Tb10 Ni2 Pb6",
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"spacegroup": 193
},
{
"id": "jvasp-104539",
"created_at": "2022-09-04T14:36:48.182655Z",
"updated_at": "2022-09-04T14:36:48.182674Z",
"structure_string": "Rb2 Tl1 Sb1 I6\n1.0\n7.644665 -0.000000 4.413649\n2.548222 7.207459 4.413649\n-0.000000 -0.000000 8.827298\nRb Tl Sb I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sb\n0.758566 0.241434 0.241434 I\n0.241433 0.241434 0.758567 I\n0.241433 0.758567 0.758567 I\n0.241433 0.758567 0.241434 I\n0.758566 0.241434 0.758567 I\n0.758566 0.758567 0.241434 I\n",
"nsites": 10,
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"elements": [
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"I"
],
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"density": 4.296708230648001,
"density_atomic": 0.020560400614273555,
"volume": 486.37184593853414,
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"formula_full": "Rb2 Tl1 Sb1 I6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-97724",
"created_at": "2022-09-04T14:36:17.635274Z",
"updated_at": "2022-09-04T14:36:17.635294Z",
"structure_string": "K2 Eu2 P8 O24\n1.0\n7.251574 0.002924 0.000000\n-0.279939 7.989213 0.000000\n0.000000 0.000000 8.395713\nK Eu P O\n2 2 8 24\ndirect\n0.274581 0.722440 0.552857 K\n0.725418 0.277559 0.052857 K\n0.766424 0.756776 0.747731 Eu\n0.233575 0.243223 0.247732 Eu\n0.003663 0.379872 0.600598 P\n0.996336 0.620127 0.100599 P\n0.897550 0.899404 0.329864 P\n0.622740 0.402160 0.489278 P\n0.377259 0.597839 0.989278 P\n0.439419 0.102496 0.626252 P\n0.560580 0.897503 0.126252 P\n0.102449 0.100595 0.829864 P\n0.457605 0.715910 0.132407 O\n0.040611 0.922223 0.801328 O\n0.959388 0.077776 0.301328 O\n0.682507 0.874938 0.285194 O\n0.921804 0.823401 0.490789 O\n0.422831 0.029888 0.154630 O\n0.176759 0.388772 0.502758 O\n0.969610 0.526913 0.706134 O\n0.542394 0.284089 0.632407 O\n0.030389 0.473086 0.206134 O\n0.078196 0.176598 0.990788 O\n0.317830 0.073583 0.483697 O\n0.682169 0.926417 0.983697 O\n0.613814 0.580044 0.542697 O\n0.823240 0.611227 0.002758 O\n0.386185 0.419955 0.042697 O\n0.833112 0.346054 0.482154 O\n0.990467 0.208687 0.701254 O\n0.463181 0.649982 0.834375 O\n0.536818 0.350017 0.334376 O\n0.317492 0.125061 0.785193 O\n0.577168 0.970111 0.654630 O\n0.166887 0.653945 0.982153 O\n0.009533 0.791312 0.201254 O\n",
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],
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},
{
"id": "jvasp-12898",
"created_at": "2022-09-04T14:38:35.097123Z",
"updated_at": "2022-09-04T14:38:35.097133Z",
"structure_string": "Sr6 In4 P8\n1.0\n4.348030 0.000000 0.000000\n0.000000 6.834273 -0.000000\n0.000000 -0.000000 16.376944\nSr In P\n6 4 8\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.289872 0.801825 Sr\n0.500000 0.210128 0.301825 Sr\n0.500000 0.789872 0.698174 Sr\n0.000000 0.710128 0.198174 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.636439 0.913986 In\n0.000000 0.863560 0.413986 In\n0.500000 0.363560 0.086014 In\n0.000000 0.136439 0.586014 In\n0.500000 0.259960 0.667554 P\n0.500000 0.740040 0.332446 P\n0.500000 0.258516 0.931543 P\n0.000000 0.241483 0.431543 P\n0.000000 0.758516 0.568456 P\n0.500000 0.741483 0.068457 P\n0.000000 0.759959 0.832446 P\n0.000000 0.240040 0.167554 P\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.206469041173124,
"density_atomic": 0.03698748364942651,
"volume": 486.6511107002298,
"volume_molar": 16.281563831372925,
"formula_full": "Sr6 In4 P8",
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"formula_anonymous": "A2B3C4",
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{
"id": "jvasp-95620",
"created_at": "2022-09-04T14:36:32.920553Z",
"updated_at": "2022-09-04T14:36:32.920570Z",
"structure_string": "Ca4 B12 H12 O28\n1.0\n8.199771 0.000000 -1.236772\n0.000000 8.177493 0.000000\n-0.017415 0.000000 7.260386\nCa B H O\n4 12 12 28\ndirect\n0.388577 0.293375 0.076107 Ca\n0.111423 0.793375 0.923894 Ca\n0.611423 0.706625 0.923894 Ca\n0.888577 0.206625 0.076107 Ca\n0.213377 0.190594 0.482769 B\n0.286623 0.690594 0.517231 B\n0.786623 0.809405 0.517232 B\n0.713377 0.309405 0.482769 B\n0.109702 0.148088 0.778793 B\n0.390298 0.648088 0.221208 B\n0.609702 0.351911 0.778793 B\n0.667152 0.038953 0.310458 B\n0.832847 0.538953 0.689543 B\n0.332847 0.961047 0.689543 B\n0.167152 0.461047 0.310458 B\n0.890298 0.851911 0.221208 B\n0.875018 0.048302 0.686078 H\n0.922152 0.612847 0.135521 H\n0.422152 0.887153 0.135521 H\n0.077848 0.387153 0.864480 H\n0.624981 0.548302 0.313923 H\n0.577847 0.112847 0.864480 H\n0.375018 0.451698 0.686078 H\n0.427797 0.045124 0.353359 H\n0.072202 0.545124 0.646642 H\n0.572202 0.954875 0.646642 H\n0.927797 0.454876 0.353359 H\n0.124981 0.951697 0.313923 H\n0.490089 0.052485 0.244669 O\n0.459096 0.454255 0.797037 O\n0.040904 0.954255 0.202964 O\n0.540904 0.545745 0.202964 O\n0.959096 0.045745 0.797037 O\n0.899624 0.777100 0.404051 O\n0.009910 0.552485 0.755331 O\n0.399624 0.722899 0.404051 O\n0.100375 0.222899 0.595949 O\n0.804350 0.451675 0.507557 O\n0.695649 0.951675 0.492444 O\n0.600375 0.277101 0.595950 O\n0.509910 0.947515 0.755331 O\n0.762239 0.708237 0.662311 O\n0.737760 0.208237 0.337690 O\n0.262239 0.791762 0.662311 O\n0.237760 0.291763 0.337689 O\n0.254155 0.044840 0.830481 O\n0.245844 0.544840 0.169520 O\n0.745844 0.955159 0.169520 O\n0.754155 0.455159 0.830481 O\n0.616199 0.221664 0.922517 O\n0.883800 0.721663 0.077484 O\n0.383800 0.778336 0.077483 O\n0.116199 0.278336 0.922517 O\n0.195649 0.548324 0.492444 O\n0.990089 0.447515 0.244669 O\n0.304350 0.048324 0.507557 O\n",
"nsites": 56,
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],
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"formula_full": "Ca4 B12 H12 O28",
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},
{
"id": "jvasp-4418",
"created_at": "2022-09-04T14:36:38.399058Z",
"updated_at": "2022-09-04T14:36:38.399070Z",
"structure_string": "P8 Pd8 Se8\n1.0\n5.899147 0.000000 0.000000\n0.000000 5.936698 0.000000\n0.000000 0.000000 13.896971\nP Pd Se\n8 8 8\ndirect\n0.623830 0.287052 0.578373 P\n0.623830 0.212948 0.421627 P\n0.876170 0.787052 0.921627 P\n0.876170 0.712948 0.078373 P\n0.376170 0.712948 0.421627 P\n0.376170 0.787052 0.578373 P\n0.123830 0.212948 0.078373 P\n0.123830 0.287052 0.921627 P\n0.259301 0.154981 0.608666 Pd\n0.259301 0.345019 0.391334 Pd\n0.240699 0.654981 0.891334 Pd\n0.240699 0.845019 0.108666 Pd\n0.740700 0.845019 0.391334 Pd\n0.740700 0.654981 0.608666 Pd\n0.759301 0.345019 0.108666 Pd\n0.759301 0.154981 0.891334 Pd\n0.366101 0.040306 0.843522 Se\n0.366101 0.459694 0.156478 Se\n0.133900 0.540306 0.656478 Se\n0.133900 0.959694 0.343522 Se\n0.633900 0.959694 0.156478 Se\n0.633900 0.540306 0.843522 Se\n0.866101 0.459694 0.343522 Se\n0.866101 0.040306 0.656478 Se\n",
"nsites": 24,
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],
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"volume": 486.69213334806193,
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"spacegroup": 60
},
{
"id": "jvasp-19025",
"created_at": "2022-09-04T14:36:50.821919Z",
"updated_at": "2022-09-04T14:36:50.821946Z",
"structure_string": "P8 Pd8 Se8\n1.0\n5.899200 -0.000000 0.000000\n0.000000 5.936904 0.000000\n0.000000 0.000000 13.896693\nP Pd Se\n8 8 8\ndirect\n0.623825 0.287053 0.078376 P\n0.623825 0.212946 0.921624 P\n0.876175 0.787053 0.421624 P\n0.876175 0.712946 0.578376 P\n0.376175 0.712946 0.921624 P\n0.376175 0.787053 0.078376 P\n0.123825 0.212946 0.578376 P\n0.123825 0.287053 0.421624 P\n0.259293 0.154984 0.108674 Pd\n0.259293 0.345016 0.891326 Pd\n0.240707 0.654983 0.391326 Pd\n0.240707 0.845016 0.608674 Pd\n0.740707 0.845016 0.891326 Pd\n0.740707 0.654983 0.108674 Pd\n0.759294 0.345016 0.608674 Pd\n0.759294 0.154984 0.391326 Pd\n0.366097 0.040309 0.343517 Se\n0.366097 0.459691 0.656483 Se\n0.133903 0.540309 0.156483 Se\n0.133903 0.959690 0.843517 Se\n0.633903 0.959690 0.656483 Se\n0.633903 0.540309 0.343517 Se\n0.866097 0.459691 0.843517 Se\n0.866097 0.040309 0.156483 Se\n",
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],
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"volume": 486.7036576591781,
"volume_molar": 12.212491395126762,
"formula_full": "P8 Pd8 Se8",
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},
{
"id": "jvasp-12950",
"created_at": "2022-09-04T14:36:41.109328Z",
"updated_at": "2022-09-04T14:36:41.109341Z",
"structure_string": "Na8 Sn2 Se8\n1.0\n8.168749 0.000000 0.000000\n0.000000 8.168749 0.000000\n0.000000 -0.000000 7.295263\nNa Sn Se\n8 2 8\ndirect\n0.196292 0.407355 0.029403 Na\n0.592645 0.196292 0.970597 Na\n0.407355 0.803708 0.970597 Na\n0.803708 0.592645 0.029403 Na\n0.696292 0.092645 0.470597 Na\n0.303708 0.907355 0.470597 Na\n0.907355 0.696292 0.529403 Na\n0.092645 0.303708 0.529403 Na\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.254919 0.597451 0.692791 Se\n0.745082 0.402549 0.692791 Se\n0.097451 0.754919 0.192791 Se\n0.245081 0.097451 0.807208 Se\n0.754919 0.902549 0.807208 Se\n0.902549 0.245081 0.192791 Se\n0.597451 0.745082 0.307208 Se\n0.402549 0.254919 0.307208 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "Na-Se-Sn",
"density": 3.591971642157167,
"density_atomic": 0.03697604429674363,
"volume": 486.8016669264215,
"volume_molar": 16.286600891297482,
"formula_full": "Na8 Sn2 Se8",
"formula_reduced": "Na4SnSe4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 0.3062956851851851,
"spacegroup": 114
},
{
"id": "jvasp-49225",
"created_at": "2022-09-04T14:38:35.785524Z",
"updated_at": "2022-09-04T14:38:35.785549Z",
"structure_string": "Pr8 S12\n1.0\n4.092196 0.000000 0.000000\n0.000000 7.545010 0.000000\n0.000000 0.000000 15.767722\nPr S\n8 12\ndirect\n0.250000 0.764922 0.455690 Pr\n0.750001 0.235078 0.544310 Pr\n0.250000 0.264922 0.044310 Pr\n0.750001 0.735078 0.955690 Pr\n0.250000 0.644145 0.704016 Pr\n0.750001 0.355855 0.295984 Pr\n0.250000 0.144145 0.795984 Pr\n0.750001 0.855854 0.204016 Pr\n0.250000 0.008372 0.609636 S\n0.750001 0.991628 0.390364 S\n0.750001 0.626647 0.567077 S\n0.250000 0.373352 0.432923 S\n0.750001 0.126647 0.932923 S\n0.750001 0.354621 0.719183 S\n0.750001 0.854621 0.780817 S\n0.250000 0.145378 0.219183 S\n0.750001 0.491628 0.109636 S\n0.250000 0.645378 0.280817 S\n0.250000 0.873352 0.067077 S\n0.250000 0.508372 0.890364 S\n",
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"elements": [
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],
"chemical_system": "Pr-S",
"density": 5.157360882021621,
"density_atomic": 0.04108135835503036,
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"formula_full": "Pr8 S12",
"formula_reduced": "Pr2S3",
"formula_anonymous": "A2B3",
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}
]
}