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{
"id": "jvasp-108774",
"created_at": "2022-09-04T14:38:20.052200Z",
"updated_at": "2022-09-04T14:38:20.052226Z",
"structure_string": "K2 Pd1 Br3 Cl1\n1.0\n7.281064 -0.206641 0.000000\n-0.240116 7.280037 0.000000\n-0.000000 -0.000000 4.188056\nK Pd Br Cl\n2 1 3 1\ndirect\n0.510028 0.012489 0.500001 K\n0.987511 0.489972 0.500001 K\n0.998407 0.001593 -0.000000 Pd\n0.230182 0.769818 -0.000000 Br\n0.247838 0.249992 -0.000000 Br\n0.750007 0.752162 -0.000000 Br\n0.776024 0.223975 -0.000000 Cl\n",
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"formula_full": "K2 Pd1 Br3 Cl1",
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{
"id": "jvasp-109845",
"created_at": "2022-09-04T14:38:03.315863Z",
"updated_at": "2022-09-04T14:38:03.315886Z",
"structure_string": "K2 Pr1 Ag1 Br6\n1.0\n6.952665 -0.000000 4.014123\n2.317555 6.555035 4.014123\n-0.000000 -0.000000 8.028246\nK Pr Ag Br\n2 1 1 6\ndirect\n0.749999 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.753366 0.246633 0.246633 Br\n0.246633 0.246633 0.753367 Br\n0.246632 0.753367 0.753367 Br\n0.246632 0.753367 0.246633 Br\n0.753366 0.246633 0.753367 Br\n0.753366 0.753367 0.246633 Br\n",
"nsites": 10,
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"formula_full": "K2 Pr1 Ag1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-102871",
"created_at": "2022-09-04T14:36:34.813124Z",
"updated_at": "2022-09-04T14:36:34.813146Z",
"structure_string": "K2 Pr1 Ag1 Cl6\n1.0\n6.616996 -0.000000 3.820324\n2.205666 6.238563 3.820324\n0.000000 -0.000000 7.640648\nK Pr Ag Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.499999 Pr\n0.000000 0.000000 0.000000 Ag\n0.752217 0.247784 0.247783 Cl\n0.247784 0.247784 0.752216 Cl\n0.247785 0.752216 0.752215 Cl\n0.247785 0.752216 0.247783 Cl\n0.752217 0.247784 0.752215 Cl\n0.752217 0.752216 0.247783 Cl\n",
"nsites": 10,
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"elements": [
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"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-K-Pr",
"density": 2.8413072590788953,
"density_atomic": 0.0317047527198156,
"volume": 315.41012441803275,
"volume_molar": 18.994441663745064,
"formula_full": "K2 Pr1 Ag1 Cl6",
"formula_reduced": "K2PrAgCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-100675",
"created_at": "2022-09-04T14:36:36.902619Z",
"updated_at": "2022-09-04T14:36:36.902638Z",
"structure_string": "K2 Pr1 Ag1 F6\n1.0\n5.721029 -0.000000 3.303038\n1.907010 5.393838 3.303038\n-0.000000 -0.000000 6.606076\nK Pr Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Pr\n0.000000 0.000000 0.000000 Ag\n0.744005 0.255996 0.255996 F\n0.255996 0.255996 0.744005 F\n0.255995 0.744005 0.744005 F\n0.255995 0.744005 0.255996 F\n0.744005 0.255996 0.744005 F\n0.744005 0.744005 0.255996 F\n",
"nsites": 10,
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"elements": [
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"Pr",
"Ag",
"F"
],
"chemical_system": "Ag-F-K-Pr",
"density": 3.5919931981806315,
"density_atomic": 0.04905512497033099,
"volume": 203.85229894018406,
"volume_molar": 12.276272384673872,
"formula_full": "K2 Pr1 Ag1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-99414",
"created_at": "2022-09-04T14:36:38.060306Z",
"updated_at": "2022-09-04T14:36:38.060325Z",
"structure_string": "K2 Pr1 Ag1 I6\n1.0\n7.434815 -0.000000 4.292492\n2.478272 7.009611 4.292492\n-0.000000 -0.000000 8.584985\nK Pr Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Pr\n0.000000 0.000000 0.000000 Ag\n0.754957 0.245043 0.245042 I\n0.245043 0.245043 0.754956 I\n0.245043 0.754957 0.754956 I\n0.245043 0.754957 0.245043 I\n0.754957 0.245043 0.754956 I\n0.754957 0.754957 0.245042 I\n",
"nsites": 10,
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"elements": [
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"Pr",
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"I"
],
"chemical_system": "Ag-I-K-Pr",
"density": 4.0395567597104485,
"density_atomic": 0.022350969992282924,
"volume": 447.40787551737935,
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"formula_full": "K2 Pr1 Ag1 I6",
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"spacegroup": 225
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{
"id": "jvasp-109842",
"created_at": "2022-09-04T14:38:18.346181Z",
"updated_at": "2022-09-04T14:38:18.346198Z",
"structure_string": "K2 Pr1 Cu1 Br6\n1.0\n6.754564 -0.000000 3.899750\n2.251521 6.368264 3.899750\n-0.000000 -0.000000 7.799499\nK Pr Cu Br\n2 1 1 6\ndirect\n0.750000 0.749999 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.760756 0.239243 0.239244 Br\n0.239244 0.239243 0.760757 Br\n0.239244 0.760756 0.760757 Br\n0.239244 0.760756 0.239244 Br\n0.760756 0.239243 0.760757 Br\n0.760756 0.760756 0.239244 Br\n",
"nsites": 10,
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"elements": [
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"Pr",
"Cu",
"Br"
],
"chemical_system": "Br-Cu-K-Pr",
"density": 3.7719097948342593,
"density_atomic": 0.02980676978176922,
"volume": 335.4942542655636,
"volume_molar": 20.203936233584546,
"formula_full": "K2 Pr1 Cu1 Br6",
"formula_reduced": "K2PrCuBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-105605",
"created_at": "2022-09-04T14:36:32.587671Z",
"updated_at": "2022-09-04T14:36:32.587696Z",
"structure_string": "K2 Pr1 Cu1 Cl6\n1.0\n6.407125 0.000000 3.699156\n2.135708 6.040696 3.699156\n-0.000000 -0.000000 7.398310\nK Pr Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750001 0.750001 0.750000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.239433 0.239433 0.760567 Cl\n0.239433 0.760568 0.760568 Cl\n0.760568 0.760568 0.239433 Cl\n0.239433 0.760568 0.239433 Cl\n0.760568 0.239433 0.760568 Cl\n0.760568 0.239433 0.239433 Cl\n",
"nsites": 10,
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"elements": [
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"Pr",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-K-Pr",
"density": 2.872728367027059,
"density_atomic": 0.03492346269156409,
"volume": 286.34044935113326,
"volume_molar": 17.24382491274175,
"formula_full": "K2 Pr1 Cu1 Cl6",
"formula_reduced": "K2PrCuCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-99477",
"created_at": "2022-09-04T14:36:11.413329Z",
"updated_at": "2022-09-04T14:36:11.413360Z",
"structure_string": "K2 Pr1 Cu1 I6\n1.0\n7.264758 -0.000000 4.194310\n2.421586 6.849279 4.194310\n-0.000000 -0.000000 8.388620\nK Pr Cu I\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.760810 0.239191 0.239191 I\n0.239191 0.239191 0.760809 I\n0.239191 0.760809 0.760809 I\n0.239191 0.760809 0.239191 I\n0.760810 0.239191 0.760809 I\n0.760810 0.760809 0.239190 I\n",
"nsites": 10,
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"elements": [
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"Cu",
"I"
],
"chemical_system": "Cu-I-K-Pr",
"density": 4.15360434166576,
"density_atomic": 0.02395760881474248,
"volume": 417.4039269664688,
"volume_molar": 25.13665201968835,
"formula_full": "K2 Pr1 Cu1 I6",
"formula_reduced": "K2PrCuI6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-10884",
"created_at": "2022-09-04T14:37:10.720637Z",
"updated_at": "2022-09-04T14:37:10.720660Z",
"structure_string": "K2 Pr2 Ge2 Se8\n1.0\n0.000000 6.915940 -0.000301\n7.071308 0.000000 0.000000\n0.000000 -2.755940 -8.482077\nK Pr Ge Se\n2 2 2 8\ndirect\n0.254933 0.495468 0.062229 K\n0.745067 0.995469 0.937771 K\n0.230644 0.498494 0.554135 Pr\n0.769356 -0.001506 0.445866 Pr\n0.217628 0.968122 0.315143 Ge\n0.782372 0.468122 0.684857 Ge\n0.009018 0.243814 0.278971 Se\n0.965115 0.724395 0.264921 Se\n0.582323 0.462525 0.855304 Se\n0.417677 0.962525 0.144696 Se\n0.423678 0.910483 0.580654 Se\n0.576322 0.410483 0.419346 Se\n0.034885 0.224395 0.735079 Se\n0.990983 0.743814 0.721030 Se\n",
"nsites": 14,
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],
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"density": 4.551342369380662,
"density_atomic": 0.03374960644741337,
"volume": 414.8196519510225,
"volume_molar": 17.8435881004519,
"formula_full": "K2 Pr2 Ge2 Se8",
"formula_reduced": "KPrGeSe4",
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"spacegroup": 4
},
{
"id": "jvasp-57632",
"created_at": "2022-09-04T14:37:28.291767Z",
"updated_at": "2022-09-04T14:37:28.291794Z",
"structure_string": "K2 Pr2 Pd2 O6\n1.0\n3.974641 0.000000 0.000000\n-1.987320 6.472343 -1.747191\n0.000000 -0.004180 7.426466\nK Pr Pd O\n2 2 2 6\ndirect\n0.643722 0.287444 0.565306 K\n0.356278 0.712556 0.434694 K\n0.350397 0.700793 0.919142 Pr\n0.649603 0.299206 0.080858 Pr\n0.993717 0.987433 0.231580 Pd\n0.006283 0.012566 0.768421 Pd\n0.167466 0.334932 0.863077 O\n0.152138 0.304277 0.285849 O\n0.506449 0.012898 0.804061 O\n0.847861 0.695723 0.714151 O\n0.832534 0.665068 0.136923 O\n0.493550 0.987102 0.195940 O\n",
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"elements": [
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],
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"density": 5.814348877245955,
"density_atomic": 0.06282111033899343,
"volume": 191.0185912863678,
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"formula_full": "K2 Pr2 Pd2 O6",
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"formula_anonymous": "ABCD3",
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"spacegroup": 12
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{
"id": "jvasp-11129",
"created_at": "2022-09-04T14:36:49.042566Z",
"updated_at": "2022-09-04T14:36:49.042599Z",
"structure_string": "K2 Pr2 Si2 Se8\n1.0\n0.000000 6.818563 0.001438\n6.997282 0.000000 0.000000\n0.000000 -2.753278 -8.476168\nK Pr Si Se\n2 2 2 8\ndirect\n0.766531 0.294274 0.065510 K\n0.233469 0.794274 0.934490 K\n0.729412 0.302787 0.552285 Pr\n0.270588 0.802787 0.447716 Pr\n0.714370 0.773456 0.312932 Si\n0.285630 0.273456 0.687068 Si\n0.527396 0.033359 0.737083 Se\n0.089219 0.271487 0.850337 Se\n0.910780 0.771487 0.149663 Se\n0.487548 0.542654 0.723367 Se\n0.512451 0.042654 0.276633 Se\n0.091533 0.229972 0.428020 Se\n0.908466 0.729972 0.571981 Se\n0.472603 0.533359 0.262918 Se\n",
"nsites": 14,
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],
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"density_atomic": 0.03462071216257699,
"volume": 404.38220722487614,
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"formula_full": "K2 Pr2 Si2 Se8",
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"spacegroup": 4
},
{
"id": "jvasp-105080",
"created_at": "2022-09-04T14:36:47.187522Z",
"updated_at": "2022-09-04T14:36:47.187546Z",
"structure_string": "K1 Rb2 Al1 Br6\n1.0\n6.797185 -0.000000 3.924357\n2.265728 6.408448 3.924357\n-0.000000 -0.000000 7.848714\nK Rb Al Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.773763 0.226238 0.226238 Br\n0.226238 0.226238 0.773762 Br\n0.226238 0.773762 0.773762 Br\n0.226238 0.773762 0.226238 Br\n0.773763 0.226238 0.773762 Br\n0.773763 0.773762 0.226238 Br\n",
"nsites": 10,
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],
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"density_atomic": 0.029249573706715555,
"volume": 341.8853245612961,
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"formula_full": "K1 Rb2 Al1 Br6",
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"spacegroup": 225
}
]
}