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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4476",
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"results": [
{
"id": "jvasp-58844",
"created_at": "2022-09-04T14:37:53.294334Z",
"updated_at": "2022-09-04T14:37:53.294355Z",
"structure_string": "Hg8 As4 Cl8\n1.0\n8.191866 -0.002150 0.920134\n3.903114 7.202247 0.920134\n-0.008533 -0.005080 8.970806\nHg As Cl\n8 4 8\ndirect\n0.219371 0.219371 0.518477 Hg\n0.723869 0.723869 0.956779 Hg\n0.276132 0.276132 0.043220 Hg\n0.229216 0.734781 0.756283 Hg\n0.265219 0.770784 0.243717 Hg\n0.770784 0.265219 0.243717 Hg\n0.734781 0.229216 0.756283 Hg\n0.780629 0.780629 0.481523 Hg\n0.556295 0.556296 0.091900 As\n0.443705 0.443705 0.908100 As\n0.957332 0.957333 0.389381 As\n0.042668 0.042668 0.610618 As\n0.607788 0.607789 0.521317 Cl\n0.392212 0.392212 0.478682 Cl\n0.109495 0.109494 0.984499 Cl\n0.890505 0.890506 0.015500 Cl\n0.994364 0.543333 0.739015 Cl\n0.456667 0.005636 0.260984 Cl\n0.005636 0.456667 0.260984 Cl\n0.543333 0.994364 0.739016 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"As",
"Cl"
],
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"density": 6.862707939133815,
"density_atomic": 0.03777661701456751,
"volume": 529.4280319565818,
"volume_molar": 15.941450653661569,
"formula_full": "Hg8 As4 Cl8",
"formula_reduced": "Hg2AsCl2",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-5344",
"created_at": "2022-09-04T14:37:42.498016Z",
"updated_at": "2022-09-04T14:37:42.498037Z",
"structure_string": "Sb4 Br12\n1.0\n4.225031 0.000000 0.000000\n0.000000 9.959519 0.000000\n0.000000 0.000000 12.582748\nSb Br\n4 12\ndirect\n0.206040 0.499948 0.981432 Sb\n0.706040 0.000053 0.018569 Sb\n0.793960 -0.000053 0.518569 Sb\n0.293960 0.500053 0.481432 Sb\n0.538107 0.317637 0.884105 Br\n0.038107 0.182363 0.115895 Br\n0.461893 0.817637 0.615895 Br\n0.961893 0.682363 0.384105 Br\n0.968014 0.499967 0.654742 Br\n0.468014 0.000033 0.345258 Br\n0.031985 -0.000033 0.845258 Br\n0.531985 0.500033 0.154742 Br\n0.962018 0.317729 0.384091 Br\n0.462018 0.182271 0.615909 Br\n0.037982 0.817729 0.115909 Br\n0.537982 0.682271 0.884091 Br\n",
"nsites": 16,
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"elements": [
"Sb",
"Br"
],
"chemical_system": "Br-Sb",
"density": 4.534610482743297,
"density_atomic": 0.030218730776700564,
"volume": 529.4729324745969,
"volume_molar": 19.928503299824985,
"formula_full": "Sb4 Br12",
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"spacegroup": 62
},
{
"id": "jvasp-97461",
"created_at": "2022-09-04T14:35:47.691477Z",
"updated_at": "2022-09-04T14:35:47.691496Z",
"structure_string": "Mn4 I8 O24\n1.0\n4.896125 0.000000 0.000000\n0.000000 9.690136 -5.612968\n0.000000 -0.032106 11.178680\nMn I O\n4 8 24\ndirect\n0.310518 0.509661 0.755405 Mn\n0.810519 0.490339 0.244595 Mn\n0.810454 0.990334 0.244567 Mn\n0.310453 0.009666 0.755432 Mn\n0.245569 0.667879 0.099359 I\n0.245613 0.167879 0.099378 I\n0.255407 0.664367 0.568529 I\n0.255346 0.164354 0.568547 I\n0.745570 0.332121 0.900640 I\n0.755346 0.835646 0.431453 I\n0.755407 0.335633 0.431471 I\n0.745614 0.832121 0.900622 I\n0.093657 0.643904 0.935808 O\n0.033207 0.318139 0.224456 O\n0.049813 0.028995 0.107245 O\n0.071593 0.049430 0.617756 O\n0.049801 0.528979 0.107207 O\n0.081728 0.827594 0.697702 O\n0.033846 0.632390 0.419638 O\n0.549801 0.471021 0.892793 O\n0.581733 0.672394 0.302297 O\n0.533773 0.867648 0.580349 O\n0.093630 0.143903 0.935840 O\n0.533089 0.181887 0.775585 O\n0.533207 0.681861 0.775543 O\n0.571594 0.950570 0.382244 O\n0.071727 0.549396 0.617702 O\n0.533846 0.367610 0.580362 O\n0.081732 0.327606 0.697702 O\n0.549814 0.971005 0.892755 O\n0.593657 0.356096 0.064192 O\n0.571728 0.450604 0.382298 O\n0.033773 0.132352 0.419651 O\n0.593631 0.856097 0.064160 O\n0.581729 0.172406 0.302298 O\n0.033089 0.818113 0.224415 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"I",
"O"
],
"chemical_system": "I-Mn-O",
"density": 5.077372943410835,
"density_atomic": 0.06799120166008886,
"volume": 529.480272756117,
"volume_molar": 8.857235367168137,
"formula_full": "Mn4 I8 O24",
"formula_reduced": "Mn(IO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.2963267545977017,
"spacegroup": 4
},
{
"id": "jvasp-50037",
"created_at": "2022-09-04T14:37:35.773307Z",
"updated_at": "2022-09-04T14:37:35.773328Z",
"structure_string": "Ba4 Y2 Cl14\n1.0\n8.220531 4.057560 -0.311389\n-8.220531 4.057560 0.311389\n-5.916851 0.000000 8.161308\nBa Y Cl\n4 2 14\ndirect\n0.311084 0.680986 0.730778 Ba\n0.319014 0.688916 0.230777 Ba\n0.680986 0.311084 0.769222 Ba\n0.688916 0.319014 0.269222 Ba\n0.974875 0.974874 0.750000 Y\n0.025126 0.025126 0.250000 Y\n0.931888 0.760500 0.066608 Cl\n0.888811 0.634640 0.454928 Cl\n0.390788 0.390788 0.250000 Cl\n0.239500 0.068112 0.566608 Cl\n0.634640 0.888811 0.045072 Cl\n0.365360 0.111189 0.954928 Cl\n0.111189 0.365360 0.545072 Cl\n0.609212 0.609212 0.750000 Cl\n0.690978 0.069513 0.647570 Cl\n0.068112 0.239500 0.933393 Cl\n0.309022 0.930487 0.352430 Cl\n0.069513 0.690978 0.852430 Cl\n0.760500 0.931888 0.433393 Cl\n0.930487 0.309022 0.147570 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Y",
"Cl"
],
"chemical_system": "Ba-Cl-Y",
"density": 3.8368813544115374,
"density_atomic": 0.03777190508484368,
"volume": 529.4940764855724,
"volume_molar": 15.943439300911612,
"formula_full": "Ba4 Y2 Cl14",
"formula_reduced": "Ba2YCl7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 0.11992558625,
"spacegroup": 15
},
{
"id": "jvasp-29951",
"created_at": "2022-09-04T14:38:31.511013Z",
"updated_at": "2022-09-04T14:38:31.511038Z",
"structure_string": "Cu4 Hg2 I8\n1.0\n8.346353 0.000000 0.000000\n-4.173177 4.026423 0.000000\n0.000000 0.000000 15.757400\nCu Hg I\n4 2 8\ndirect\n0.500000 -0.000000 0.500000 Cu\n0.499999 0.500000 0.500000 Cu\n0.500000 -0.000000 0.000000 Cu\n-0.000000 0.500000 0.000000 Cu\n0.499999 0.500000 0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.230129 0.508428 0.124057 I\n0.278297 0.508428 0.624057 I\n0.278297 0.508428 0.375943 I\n0.230129 0.508428 0.875943 I\n0.769870 0.491571 0.124057 I\n0.721701 0.491571 0.375943 I\n0.721701 0.491571 0.624057 I\n0.769870 0.491571 0.875943 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Hg",
"I"
],
"chemical_system": "Cu-Hg-I",
"density": 5.238667149944031,
"density_atomic": 0.026437922734835428,
"volume": 529.5423600566456,
"volume_molar": 22.7784187903123,
"formula_full": "Cu4 Hg2 I8",
"formula_reduced": "Cu2HgI4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0381514285714285,
"spacegroup": 66
},
{
"id": "jvasp-97578",
"created_at": "2022-09-04T14:35:54.070646Z",
"updated_at": "2022-09-04T14:35:54.070666Z",
"structure_string": "K4 Mo4 P4 O24\n1.0\n7.599617 -0.017960 -3.239292\n-2.220949 7.267867 -3.239292\n0.018858 0.025419 9.572671\nK Mo P O\n4 4 4 24\ndirect\n0.088531 0.338531 0.250000 K\n0.661469 0.911469 0.250001 K\n0.338531 0.088531 0.750000 K\n0.911470 0.661469 0.750001 K\n0.401282 0.598719 0.750000 Mo\n0.848719 0.151282 0.750000 Mo\n0.598718 0.401282 0.250000 Mo\n0.151282 0.848719 0.250000 Mo\n0.241093 0.491093 0.982185 P\n0.758908 0.508908 0.017815 P\n0.491093 0.241093 0.482185 P\n0.508908 0.758908 0.517815 P\n0.607599 0.683652 0.412200 O\n0.029559 0.396343 0.857890 O\n0.538453 0.671669 0.642111 O\n0.603658 0.970442 0.642111 O\n0.328331 0.461548 0.857890 O\n0.271452 0.695399 0.087801 O\n0.029944 0.906262 0.094593 O\n0.728548 0.304601 0.912199 O\n0.811669 0.435351 0.405407 O\n0.093738 0.970056 0.405407 O\n0.564649 0.188331 0.094593 O\n0.970057 0.093739 0.905407 O\n0.188332 0.564649 0.594593 O\n0.906262 0.029944 0.594593 O\n0.316349 0.392402 0.087801 O\n0.435351 0.811669 0.905407 O\n0.461548 0.328331 0.357890 O\n0.396343 0.029559 0.357890 O\n0.671669 0.538453 0.142111 O\n0.683652 0.607599 0.912200 O\n0.695400 0.271452 0.587801 O\n0.392402 0.316349 0.587801 O\n0.970442 0.603658 0.142111 O\n0.304601 0.728548 0.412199 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Mo",
"P",
"O"
],
"chemical_system": "K-Mo-O-P",
"density": 3.2860718296399734,
"density_atomic": 0.0679759282017435,
"volume": 529.5992412660669,
"volume_molar": 8.859225492481821,
"formula_full": "K4 Mo4 P4 O24",
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"formula_anonymous": "ABCD6",
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"spacegroup": 70
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{
"id": "jvasp-104022",
"created_at": "2022-09-04T14:36:30.492885Z",
"updated_at": "2022-09-04T14:36:30.492911Z",
"structure_string": "H28 C32\n1.0\n7.802328 0.000000 -2.509177\n0.000000 7.919371 0.000000\n-0.007794 0.000000 8.574330\nH C\n28 32\ndirect\n0.535075 0.709925 0.011686 H\n0.083516 0.281634 0.310148 H\n0.916485 0.781634 0.689852 H\n0.196634 0.292676 0.522378 H\n0.803367 0.792676 0.477622 H\n0.183373 0.098875 0.412215 H\n0.816628 0.598875 0.587785 H\n0.832292 0.472500 0.352881 H\n0.368942 0.070212 0.673869 H\n0.631059 0.570212 0.326130 H\n0.335846 0.946120 0.831911 H\n0.664155 0.446120 0.168089 H\n0.838686 0.095658 0.208366 H\n0.161315 0.595658 0.791634 H\n0.167709 0.972500 0.647119 H\n0.456534 0.556811 0.779336 H\n0.543466 0.056811 0.220664 H\n0.464926 0.209925 0.988314 H\n0.623043 0.914963 0.831970 H\n0.376958 0.414963 0.168030 H\n0.067201 0.481938 0.109384 H\n0.226005 0.935713 0.044307 H\n0.932800 0.981938 0.890616 H\n0.773995 0.435713 0.955693 H\n0.446418 0.795863 0.273271 H\n0.553583 0.295863 0.726729 H\n0.528184 0.655267 0.532572 H\n0.471817 0.155268 0.467428 H\n0.811985 0.117302 0.323712 C\n0.356109 0.600167 0.671447 C\n0.643891 0.100167 0.328552 C\n0.188015 0.617302 0.676288 C\n0.604584 0.151642 0.466811 C\n0.054078 0.670700 0.540895 C\n0.273891 0.037650 0.735505 C\n0.088068 0.702790 0.389811 C\n0.911933 0.202790 0.610188 C\n0.958239 0.744946 0.234721 C\n0.041761 0.244946 0.765279 C\n0.726110 0.537650 0.264495 C\n0.395417 0.651642 0.533189 C\n0.945923 0.170700 0.459105 C\n0.735220 0.208757 0.605927 C\n0.215145 0.187484 0.813300 C\n0.689179 0.288092 0.736763 C\n0.310822 0.788092 0.263237 C\n0.809818 0.363393 0.863089 C\n0.190183 0.863393 0.136910 C\n0.988679 0.341572 0.883049 C\n0.011321 0.841572 0.116951 C\n0.111053 0.404746 0.024947 C\n0.888948 0.904746 0.975053 C\n0.283027 0.366572 0.057800 C\n0.716974 0.866572 0.942200 C\n0.332349 0.254072 0.954508 C\n0.667651 0.754072 0.045492 C\n0.887345 0.712799 0.573283 C\n0.784856 0.687484 0.186700 C\n0.264781 0.708757 0.394073 C\n0.112655 0.212799 0.426717 C\n",
"nsites": 60,
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"elements": [
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],
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"spacegroup": 4
},
{
"id": "jvasp-116542",
"created_at": "2022-09-04T14:38:32.138566Z",
"updated_at": "2022-09-04T14:38:32.138596Z",
"structure_string": "La6 Fe2 Co2 S14\n1.0\n9.999704 -0.000000 0.000000\n-4.999852 8.659998 0.000000\n-0.000000 -0.000000 6.117318\nLa Fe Co S\n6 2 2 14\ndirect\n0.221261 0.378757 0.264937 La\n0.621243 0.842505 0.264937 La\n0.157496 0.778739 0.264937 La\n0.778739 0.621243 0.764938 La\n0.378757 0.157496 0.764938 La\n0.842504 0.221261 0.764938 La\n0.333333 0.666667 0.849804 Fe\n0.666666 0.333333 0.349804 Fe\n0.000000 0.000000 0.445790 Co\n0.000000 0.000000 0.945790 Co\n0.567585 0.090111 0.479324 S\n0.522526 0.432415 0.479324 S\n0.909889 0.477475 0.479324 S\n0.432415 0.909889 0.979324 S\n0.477474 0.567585 0.979324 S\n0.090111 0.522526 0.979324 S\n0.787083 0.910654 0.691887 S\n0.212917 0.089346 0.191886 S\n0.876428 0.787083 0.191886 S\n0.089346 0.876429 0.691887 S\n0.333333 0.666667 0.484794 S\n0.123572 0.212917 0.691887 S\n0.910654 0.123572 0.191886 S\n0.666666 0.333333 0.984794 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Fe",
"Co",
"S"
],
"chemical_system": "Co-Fe-La-S",
"density": 4.739209898212615,
"density_atomic": 0.04530490750068111,
"volume": 529.7439355689929,
"volume_molar": 13.292468944803526,
"formula_full": "La6 Fe2 Co2 S14",
"formula_reduced": "La3FeCoS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.4724326166666666,
"spacegroup": 173
},
{
"id": "jvasp-58842",
"created_at": "2022-09-04T14:38:13.553542Z",
"updated_at": "2022-09-04T14:38:13.553559Z",
"structure_string": "Tl4 Cd4 Cl12\n1.0\n4.000012 0.000000 0.000000\n-0.000000 8.917183 0.000000\n0.000000 0.000000 14.852913\nTl Cd Cl\n4 4 12\ndirect\n0.250000 0.929397 0.323815 Tl\n0.750000 0.070602 0.676184 Tl\n0.250000 0.429398 0.176184 Tl\n0.750000 0.570602 0.823815 Tl\n0.250000 0.668536 0.557113 Cd\n0.750000 0.331464 0.442886 Cd\n0.250000 0.168536 0.942886 Cd\n0.750000 0.831464 0.057114 Cd\n0.250000 0.291007 0.787254 Cl\n0.750000 0.708993 0.212746 Cl\n0.750000 0.834759 0.494907 Cl\n0.250000 0.165240 0.505093 Cl\n0.750000 0.334760 0.005093 Cl\n0.750000 0.474976 0.602887 Cl\n0.750000 0.974976 0.897112 Cl\n0.250000 0.025024 0.102887 Cl\n0.750000 0.208993 0.287254 Cl\n0.250000 0.525024 0.397113 Cl\n0.250000 0.665240 0.994907 Cl\n0.250000 0.791006 0.712746 Cl\n",
"nsites": 20,
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"elements": [
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"Cd",
"Cl"
],
"chemical_system": "Cd-Cl-Tl",
"density": 5.305254349430621,
"density_atomic": 0.03775108036604501,
"volume": 529.7861625700356,
"volume_molar": 15.952234218484985,
"formula_full": "Tl4 Cd4 Cl12",
"formula_reduced": "TlCdCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-99595",
"created_at": "2022-09-04T14:36:35.899117Z",
"updated_at": "2022-09-04T14:36:35.899138Z",
"structure_string": "K2 Rb1 Bi1 I6\n1.0\n7.865681 -0.000000 4.541253\n2.621894 7.415835 4.541253\n-0.000000 -0.000000 9.082506\nK Rb Bi I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.761913 0.238087 0.238087 I\n0.238087 0.238087 0.761913 I\n0.238086 0.761913 0.761913 I\n0.238086 0.761913 0.238087 I\n0.761913 0.238087 0.761913 I\n0.761912 0.761913 0.238087 I\n",
"nsites": 10,
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"elements": [
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"I"
],
"chemical_system": "Bi-I-K-Rb",
"density": 3.5545735006687638,
"density_atomic": 0.018875476286224987,
"volume": 529.7879559891072,
"volume_molar": 31.90457643919089,
"formula_full": "K2 Rb1 Bi1 I6",
"formula_reduced": "K2RbBiI6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-32786",
"created_at": "2022-09-04T14:38:29.358106Z",
"updated_at": "2022-09-04T14:38:29.358121Z",
"structure_string": "Sb4 Br12\n1.0\n6.727004 -0.000000 0.000000\n-0.000000 8.029006 0.000000\n0.000000 0.000000 9.809923\nSb Br\n4 12\ndirect\n0.477409 0.479537 0.250000 Sb\n0.977409 0.020463 0.750000 Sb\n0.522591 0.520464 0.750000 Sb\n0.022591 -0.020463 0.250000 Sb\n0.643252 0.313431 0.935722 Br\n0.653919 0.064232 0.250000 Br\n0.143252 0.186569 0.064278 Br\n0.143252 0.186569 0.435722 Br\n0.153920 0.435769 0.750000 Br\n0.346080 0.935769 0.750000 Br\n0.356748 0.686570 0.064278 Br\n0.856747 0.813431 0.935722 Br\n0.356748 0.686570 0.435722 Br\n0.856747 0.813431 0.564278 Br\n0.643252 0.313431 0.564278 Br\n0.846080 0.564232 0.250000 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sb",
"Br"
],
"chemical_system": "Br-Sb",
"density": 4.531423826838439,
"density_atomic": 0.03019749484094967,
"volume": 529.8452763804437,
"volume_molar": 19.942517721150846,
"formula_full": "Sb4 Br12",
"formula_reduced": "SbBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.18811460375,
"spacegroup": 62
},
{
"id": "jvasp-112937",
"created_at": "2022-09-04T14:38:45.412728Z",
"updated_at": "2022-09-04T14:38:45.412744Z",
"structure_string": "Ba4 Ga8 As8\n1.0\n10.069004 0.000000 0.000000\n-0.000000 6.830863 3.239340\n0.000000 0.036258 7.721458\nBa Ga As\n4 8 8\ndirect\n0.603880 0.585141 0.718713 Ba\n0.103880 0.414859 0.781287 Ba\n0.396120 0.414859 0.281287 Ba\n0.896120 0.585141 0.218713 Ba\n0.211094 0.946296 0.132866 Ga\n0.711094 0.053704 0.367135 Ga\n0.288906 0.946296 0.632866 Ga\n0.788906 0.053704 0.867135 Ga\n0.014702 0.063945 0.258396 Ga\n0.485298 0.063945 0.758396 Ga\n0.985297 0.936055 0.741604 Ga\n0.514702 0.936054 0.241604 Ga\n0.108237 0.215639 0.470232 As\n0.679561 0.266664 0.544942 As\n0.179561 0.733336 0.955059 As\n0.320438 0.733336 0.455058 As\n0.820438 0.266664 0.044942 As\n0.891762 0.784361 0.529768 As\n0.391763 0.215639 0.970232 As\n0.608237 0.784361 0.029768 As\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"As"
],
"chemical_system": "As-Ba-Ga",
"density": 5.347529690888102,
"density_atomic": 0.037743030536506,
"volume": 529.8991553064479,
"volume_molar": 15.95563650930265,
"formula_full": "Ba4 Ga8 As8",
"formula_reduced": "Ba(GaAs)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.6063928240000002,
"spacegroup": 14
}
]
}