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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_full&page=1544",
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"results": [
{
"id": "jvasp-97368",
"created_at": "2022-09-04T14:35:57.703804Z",
"updated_at": "2022-09-04T14:35:57.703820Z",
"structure_string": "Pb8 I2 F14\n1.0\n6.045216 0.000000 0.000000\n0.000000 5.946629 -1.439267\n0.000000 -0.042077 12.830645\nPb I F\n8 2 14\ndirect\n0.750000 0.058763 0.117526 Pb\n0.750000 0.653683 0.307366 Pb\n0.250000 0.346317 0.692634 Pb\n0.750000 0.452365 0.904732 Pb\n0.250000 0.547634 0.095269 Pb\n0.750000 0.824578 0.649156 Pb\n0.250000 0.175422 0.350844 Pb\n0.250000 0.941237 0.882474 Pb\n0.750000 0.249784 0.499568 I\n0.250000 0.750216 0.500432 I\n0.500000 0.775000 -0.000000 F\n0.000000 0.225000 -0.000000 F\n0.520335 0.112157 0.757030 F\n0.000000 0.775000 -0.000000 F\n0.500000 0.225000 -0.000000 F\n0.020334 0.355128 0.242971 F\n0.520335 0.644872 0.757030 F\n0.979666 0.112157 0.757030 F\n0.479666 0.887843 0.242970 F\n0.979666 0.644872 0.757030 F\n0.479666 0.355128 0.242971 F\n0.020334 0.887843 0.242970 F\n0.750000 0.561765 0.123530 F\n0.250000 0.438235 0.876470 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"I",
"F"
],
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"density": 7.84509719173405,
"density_atomic": 0.05207447854484066,
"volume": 460.87835482277393,
"volume_molar": 11.564476358249873,
"formula_full": "Pb8 I2 F14",
"formula_reduced": "Pb4IF7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-89268",
"created_at": "2022-09-04T14:38:12.172003Z",
"updated_at": "2022-09-04T14:38:12.172029Z",
"structure_string": "Pb8 C4 Br8 O12\n1.0\n8.381912 0.000000 0.000000\n0.000000 8.381912 -0.000000\n-0.000000 -0.000000 9.134068\nPb C Br O\n8 4 8 12\ndirect\n0.161142 0.661142 0.252295 Pb\n0.338858 0.161142 0.252295 Pb\n0.661142 0.838858 0.252295 Pb\n0.661142 0.838858 0.747705 Pb\n0.338858 0.161142 0.747705 Pb\n0.838858 0.338858 0.252295 Pb\n0.161142 0.661142 0.747705 Pb\n0.838858 0.338858 0.747705 Pb\n0.674820 0.174820 0.000000 C\n0.825180 0.674820 0.000000 C\n0.174820 0.325180 0.000000 C\n0.325180 0.825180 0.000000 C\n0.849963 0.650037 0.500000 Br\n0.650037 0.150037 0.500000 Br\n0.349963 0.849963 0.500000 Br\n0.500000 0.500000 0.232992 Br\n0.000000 0.000000 0.767008 Br\n0.500000 0.500000 0.767008 Br\n0.000000 0.000000 0.232992 Br\n0.150037 0.349963 0.500000 Br\n0.625343 0.125343 0.125675 O\n0.125343 0.374657 0.874326 O\n0.874657 0.625343 0.874326 O\n0.874657 0.625343 0.125675 O\n0.125343 0.374657 0.125675 O\n0.714193 0.785807 0.000000 O\n0.785807 0.285807 0.000000 O\n0.285807 0.214193 0.000000 O\n0.214193 0.714193 0.000000 O\n0.374657 0.874657 0.874326 O\n0.374657 0.874657 0.125675 O\n0.625343 0.125343 0.874326 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Pb",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-O-Pb",
"density": 6.564421586352158,
"density_atomic": 0.04986542719332338,
"volume": 641.7271805561624,
"volume_molar": 12.076785658834828,
"formula_full": "Pb8 C4 Br8 O12",
"formula_reduced": "Pb2CBr2O3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.81704504375,
"spacegroup": 127
},
{
"id": "jvasp-29529",
"created_at": "2022-09-04T14:38:04.098451Z",
"updated_at": "2022-09-04T14:38:04.098468Z",
"structure_string": "Pb7 I14\n1.0\n4.589174 -0.000000 -0.000000\n-2.294586 3.974341 0.000000\n-0.000000 -0.000000 49.286415\nPb I\n7 14\ndirect\n0.333332 0.666667 0.180921 Pb\n0.333332 0.666667 0.466349 Pb\n0.000000 0.000000 0.895024 Pb\n0.333332 0.666667 0.751779 Pb\n0.333332 0.666667 0.609018 Pb\n0.333332 0.666667 0.323707 Pb\n0.333332 0.666667 0.038193 Pb\n0.666666 0.333333 0.219360 I\n0.000000 0.000000 0.285273 I\n0.000000 0.000000 0.570590 I\n0.666666 0.333333 0.647451 I\n0.000000 0.000000 0.999769 I\n0.333332 0.666667 0.856587 I\n0.666666 0.333333 0.790215 I\n0.000000 0.000000 0.142488 I\n0.666666 0.333333 0.504778 I\n0.666666 0.333333 0.076636 I\n0.000000 0.000000 0.427923 I\n0.666666 0.333333 0.933468 I\n0.666666 0.333333 0.362135 I\n0.000000 0.000000 0.713334 I\n",
"nsites": 21,
"nelements": 2,
"elements": [
"Pb",
"I"
],
"chemical_system": "I-Pb",
"density": 5.9611438758502535,
"density_atomic": 0.023361052948379746,
"volume": 898.932083515375,
"volume_molar": 25.778550193379356,
"formula_full": "Pb7 I14",
"formula_reduced": "PbI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0002533333333333,
"spacegroup": 156
},
{
"id": "jvasp-55967",
"created_at": "2022-09-04T14:38:08.535828Z",
"updated_at": "2022-09-04T14:38:08.535863Z",
"structure_string": "Pb7 Cl2 F12\n1.0\n5.144743 -8.910955 -0.000000\n5.144743 8.910955 0.000000\n0.000000 0.000000 3.974747\nPb Cl F\n7 2 12\ndirect\n0.109984 0.413515 0.500000 Pb\n0.586485 0.696469 0.500000 Pb\n0.303531 0.890015 0.500000 Pb\n0.712807 0.113954 0.000000 Pb\n0.401147 0.287193 0.000000 Pb\n0.886045 0.598852 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.333333 0.666667 0.000000 Cl\n0.666667 0.333333 0.500000 Cl\n0.277336 0.114393 0.500000 F\n0.960175 0.388428 0.000000 F\n0.083038 0.871900 0.000000 F\n0.428252 0.039825 0.000000 F\n0.568665 0.947570 0.500000 F\n0.378906 0.431335 0.500000 F\n0.052429 0.621094 0.500000 F\n0.788862 0.916961 0.000000 F\n0.611572 0.571747 0.000000 F\n0.128099 0.211137 0.000000 F\n0.885606 0.162943 0.500000 F\n0.837056 0.722663 0.500000 F\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"F"
],
"chemical_system": "Cl-F-Pb",
"density": 7.970447484697604,
"density_atomic": 0.05762247038936576,
"volume": 364.44116085442175,
"volume_molar": 10.451028425729188,
"formula_full": "Pb7 Cl2 F12",
"formula_reduced": "Pb7(ClF6)2",
"formula_anonymous": "A2B7C12",
"energy_above_hull": 0.0641608059523811,
"spacegroup": 174
},
{
"id": "jvasp-59062",
"created_at": "2022-09-04T14:38:13.593826Z",
"updated_at": "2022-09-04T14:38:13.593837Z",
"structure_string": "Pb7 Br2 F12\n1.0\n5.187229 -8.984545 0.000000\n5.187229 8.984545 0.000000\n0.000000 0.000000 4.012331\nPb Br F\n7 2 12\ndirect\n0.896812 0.305608 0.000000 Pb\n0.604469 0.893032 0.500000 Pb\n0.288563 0.395531 0.500000 Pb\n0.106968 0.711437 0.500000 Pb\n0.694392 0.591204 0.000000 Pb\n0.408796 0.103188 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n0.333333 0.666667 0.000000 Br\n0.666667 0.333333 0.500000 Br\n0.158397 0.883001 0.000000 F\n0.946424 0.567596 0.000000 F\n0.432404 0.378828 0.000000 F\n0.621172 0.053576 0.000000 F\n0.875502 0.084792 0.500000 F\n0.042021 0.428131 0.500000 F\n0.915208 0.790710 0.500000 F\n0.571869 0.613891 0.500000 F\n0.116999 0.275397 0.000000 F\n0.386109 0.957979 0.500000 F\n0.209290 0.124498 0.500000 F\n0.724603 0.841603 0.000000 F\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Pb",
"Br",
"F"
],
"chemical_system": "Br-F-Pb",
"density": 8.161706324179756,
"density_atomic": 0.05615145787203047,
"volume": 373.98850886221214,
"volume_molar": 10.724816395194043,
"formula_full": "Pb7 Br2 F12",
"formula_reduced": "Pb7(BrF6)2",
"formula_anonymous": "A2B7C12",
"energy_above_hull": 0.0460517583333333,
"spacegroup": 174
},
{
"id": "jvasp-26976",
"created_at": "2022-09-04T14:38:36.177094Z",
"updated_at": "2022-09-04T14:38:36.177124Z",
"structure_string": "Pb6 Se2 O10\n1.0\n5.819136 0.000000 0.000000\n0.000000 7.593266 -0.088778\n0.000000 0.049148 7.593625\nPb Se O\n6 2 10\ndirect\n0.187422 0.882319 0.117682 Pb\n0.687422 0.117682 0.882319 Pb\n0.188627 0.360284 0.132373 Pb\n0.688627 0.639717 0.867627 Pb\n0.188627 0.867628 0.639717 Pb\n0.688627 0.132373 0.360284 Pb\n0.137730 0.373947 0.626053 Se\n0.637731 0.626053 0.373947 Se\n0.787425 0.440100 0.303389 O\n0.287424 0.559901 0.696611 O\n0.722339 0.779166 0.220834 O\n0.222339 0.220834 0.779166 O\n0.951705 0.131062 0.136336 O\n0.951705 0.863664 0.868938 O\n0.451705 0.868938 0.863664 O\n0.287424 0.303389 0.440100 O\n0.451705 0.136336 0.131062 O\n0.787425 0.696611 0.559901 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "O-Pb-Se",
"density": 7.725286343352622,
"density_atomic": 0.053641804004508596,
"volume": 335.55918437208226,
"volume_molar": 11.226581342219287,
"formula_full": "Pb6 Se2 O10",
"formula_reduced": "Pb3SeO5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.7330403696296297,
"spacegroup": 36
},
{
"id": "jvasp-29312",
"created_at": "2022-09-04T14:36:59.001274Z",
"updated_at": "2022-09-04T14:36:59.001301Z",
"structure_string": "Pb6 Se2 O10\n1.0\n5.819208 0.000000 0.000000\n0.000000 7.593062 -0.088566\n0.000000 0.049356 7.593417\nPb Se O\n6 2 10\ndirect\n0.187437 0.882313 0.117686 Pb\n0.687437 0.117687 0.882314 Pb\n0.188634 0.360280 0.132358 Pb\n0.688634 0.639720 0.867642 Pb\n0.188634 0.867642 0.639719 Pb\n0.688634 0.132358 0.360281 Pb\n0.137726 0.373968 0.626033 Se\n0.637727 0.626033 0.373967 Se\n0.787447 0.440091 0.303387 O\n0.287447 0.559909 0.696613 O\n0.722271 0.779165 0.220835 O\n0.222271 0.220836 0.779165 O\n0.951702 0.131056 0.136327 O\n0.951702 0.863673 0.868944 O\n0.451702 0.868944 0.863673 O\n0.287447 0.303387 0.440091 O\n0.451702 0.136327 0.131056 O\n0.787447 0.696613 0.559908 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "O-Pb-Se",
"density": 7.72560882101153,
"density_atomic": 0.0536440431814926,
"volume": 335.54517766494655,
"volume_molar": 11.226112729097311,
"formula_full": "Pb6 Se2 O10",
"formula_reduced": "Pb3SeO5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.7330403696296297,
"spacegroup": 36
},
{
"id": "jvasp-29466",
"created_at": "2022-09-04T14:37:03.978105Z",
"updated_at": "2022-09-04T14:37:03.978140Z",
"structure_string": "Pb6 S2 O12\n1.0\n5.848965 -0.045335 -0.089597\n-0.251021 7.066620 -1.576908\n-0.034725 -0.050795 8.135102\nPb S O\n6 2 12\ndirect\n0.741678 0.603160 0.411667 Pb\n0.251793 0.918590 0.624111 Pb\n0.230970 0.778130 0.150431 Pb\n0.769029 0.221871 0.849569 Pb\n0.258321 0.396841 0.588333 Pb\n0.748206 0.081412 0.375888 Pb\n0.271798 0.292617 0.139566 S\n0.728201 0.707385 0.860433 S\n0.766151 0.840482 0.025363 O\n0.007285 0.173423 0.623705 O\n0.233847 0.159520 0.974636 O\n0.492168 0.816530 0.377275 O\n0.500638 0.391568 0.149850 O\n0.499361 0.608434 0.850149 O\n0.907217 0.561835 0.831534 O\n0.992713 0.826578 0.376294 O\n0.744121 0.816723 0.722922 O\n0.092782 0.438166 0.168465 O\n0.255878 0.183279 0.277078 O\n0.507830 0.183471 0.622725 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"S",
"O"
],
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"density": 7.417352319459651,
"density_atomic": 0.05958468683292874,
"volume": 335.656710860604,
"volume_molar": 10.10685979920589,
"formula_full": "Pb6 S2 O12",
"formula_reduced": "Pb3SO6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 1.905317346,
"spacegroup": 2
},
{
"id": "jvasp-91312",
"created_at": "2022-09-04T14:36:22.220137Z",
"updated_at": "2022-09-04T14:36:22.220151Z",
"structure_string": "Pb6 S2 O12\n1.0\n5.967979 0.000000 0.000000\n0.000000 7.723641 -1.296743\n-0.000000 0.340579 7.824333\nPb S O\n6 2 12\ndirect\n0.750000 0.106224 0.893776 Pb\n0.750000 0.155335 0.361442 Pb\n0.750000 0.638558 0.844665 Pb\n0.250000 0.893776 0.106224 Pb\n0.250000 0.361442 0.155335 Pb\n0.250000 0.844665 0.638558 Pb\n0.750000 0.640601 0.359399 S\n0.250000 0.359399 0.640601 S\n0.046054 0.288119 0.711881 O\n0.250000 0.550368 0.686644 O\n0.750000 0.686645 0.550368 O\n0.453946 0.288119 0.711881 O\n0.500000 0.857267 0.857267 O\n0.000000 0.142733 0.142733 O\n0.546054 0.711881 0.288119 O\n0.953946 0.711881 0.288119 O\n0.000000 0.857267 0.857267 O\n0.750000 0.449632 0.313356 O\n0.250000 0.313356 0.449632 O\n0.500000 0.142733 0.142733 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pb",
"S",
"O"
],
"chemical_system": "O-Pb-S",
"density": 6.853071149204718,
"density_atomic": 0.05505173283974319,
"volume": 363.29464974736476,
"volume_molar": 10.939057590667645,
"formula_full": "Pb6 S2 O12",
"formula_reduced": "Pb3SO6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 1.909289346,
"spacegroup": 63
},
{
"id": "jvasp-51478",
"created_at": "2022-09-04T14:37:30.270353Z",
"updated_at": "2022-09-04T14:37:30.270380Z",
"structure_string": "Pb6 O8\n1.0\n3.489794 -0.000653 -0.002405\n0.001844 6.801772 -0.002829\n0.005931 0.004512 10.042192\nPb O\n6 8\ndirect\n0.499812 0.520808 0.688796 Pb\n0.499899 0.979206 0.188783 Pb\n-0.000035 0.499995 0.000005 Pb\n0.500188 0.020808 0.811201 Pb\n0.500106 0.479206 0.311221 Pb\n0.000028 -0.000008 0.499992 Pb\n0.499943 0.668988 0.912663 O\n0.499994 0.331003 0.087347 O\n0.500026 0.830998 0.412653 O\n0.500022 0.168993 0.587334 O\n0.000010 0.646677 0.194155 O\n0.000116 0.853327 0.694149 O\n-0.000059 0.146672 0.305844 O\n-0.000061 0.353323 0.805853 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "O-Pb",
"density": 9.552074909997607,
"density_atomic": 0.05873234937602506,
"volume": 238.36948715208206,
"volume_molar": 10.253532889420356,
"formula_full": "Pb6 O8",
"formula_reduced": "Pb3O4",
"formula_anonymous": "A3B4",
"energy_above_hull": 1.5292780657142857,
"spacegroup": 55
},
{
"id": "jvasp-33862",
"created_at": "2022-09-04T14:37:07.115540Z",
"updated_at": "2022-09-04T14:37:07.115560Z",
"structure_string": "Pb6 I4 Cl8 O12\n1.0\n7.695913 3.715018 -0.044238\n-7.695913 3.715018 0.044238\n-5.541388 0.000000 10.586575\nPb I Cl O\n6 4 8 12\ndirect\n0.822440 0.822439 0.750001 Pb\n0.177564 0.177563 0.250000 Pb\n0.947550 0.341441 0.827865 Pb\n0.341441 0.947551 0.672134 Pb\n0.052449 0.658559 0.172136 Pb\n0.658558 0.052450 0.327865 Pb\n0.341930 0.234414 0.971278 I\n0.234414 0.341930 0.528723 I\n0.658071 0.765585 0.028722 I\n0.765586 0.658071 0.471277 I\n0.840153 0.254007 0.102058 Cl\n0.254006 0.840154 0.397942 Cl\n0.159847 0.745994 0.897942 Cl\n0.745994 0.159847 0.602056 Cl\n0.670247 0.426556 0.271265 Cl\n0.573445 0.329752 0.771265 Cl\n0.329752 0.573445 0.728736 Cl\n0.426556 0.670248 0.228735 Cl\n0.282226 0.365175 0.022580 O\n0.080184 0.090600 0.879092 O\n0.090600 0.080184 0.620907 O\n0.919816 0.909400 0.120907 O\n0.909399 0.919817 0.379093 O\n0.661173 0.961407 0.881525 O\n0.961405 0.661175 0.618474 O\n0.338825 0.038595 0.118474 O\n0.038594 0.338826 0.381525 O\n0.717774 0.634827 0.977420 O\n0.634827 0.717776 0.522580 O\n0.365174 0.282227 0.477420 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"I",
"Cl",
"O"
],
"chemical_system": "Cl-I-O-Pb",
"density": 6.125777239797166,
"density_atomic": 0.049707669144658635,
"volume": 603.528600640967,
"volume_molar": 12.115113952485764,
"formula_full": "Pb6 I4 Cl8 O12",
"formula_reduced": "Pb3I2(Cl2O3)2",
"formula_anonymous": "A2B3C4D6",
"energy_above_hull": 1.1793134853333334,
"spacegroup": 15
},
{
"id": "jvasp-12486",
"created_at": "2022-09-04T14:38:06.183432Z",
"updated_at": "2022-09-04T14:38:06.183446Z",
"structure_string": "Pb5 S2 I6\n1.0\n4.467326 0.000000 -0.000000\n-2.233664 7.180958 -1.013703\n-0.000000 0.005899 14.766325\nPb S I\n5 2 6\ndirect\n0.784663 0.569325 0.238771 Pb\n0.873377 0.746751 0.536624 Pb\n0.126625 0.253250 0.463377 Pb\n0.215338 0.430676 0.761229 Pb\n0.000000 0.000000 0.000000 Pb\n0.719415 0.438829 0.404414 S\n0.280587 0.561171 0.595587 S\n0.362792 0.725583 0.064643 I\n0.572147 0.144292 0.644723 I\n0.119546 0.239092 0.203007 I\n0.637209 0.274417 0.935358 I\n0.427855 0.855709 0.355278 I\n0.880456 0.760909 0.796993 I\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"I"
],
"chemical_system": "I-Pb-S",
"density": 6.525269418155146,
"density_atomic": 0.027442040813249798,
"volume": 473.72570023010934,
"volume_molar": 21.944944987809865,
"formula_full": "Pb5 S2 I6",
"formula_reduced": "Pb5(SI3)2",
"formula_anonymous": "A2B5C6",
"energy_above_hull": 0.244312442307692,
"spacegroup": 12
}
]
}