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{
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"results": [
{
"id": "jvasp-13010",
"created_at": "2022-09-04T14:36:59.129458Z",
"updated_at": "2022-09-04T14:36:59.129480Z",
"structure_string": "P4 Pd2 O12\n1.0\n4.243869 0.000000 0.000000\n0.000000 4.546261 0.000000\n0.000000 0.000000 12.619469\nP Pd O\n4 2 12\ndirect\n0.500000 0.500000 0.328283 P\n0.000000 0.500000 0.171717 P\n0.500000 0.500000 0.671717 P\n0.000000 0.500000 0.828283 P\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.178227 0.736412 0.886762 O\n0.678227 0.263588 0.613238 O\n0.321773 0.736412 0.613238 O\n0.821773 0.263588 0.886762 O\n0.321773 0.736412 0.386762 O\n0.250000 0.347932 0.750000 O\n0.750000 0.652068 0.750000 O\n0.178227 0.736412 0.113238 O\n0.250000 0.347932 0.250000 O\n0.750000 0.652068 0.250000 O\n0.821773 0.263588 0.113238 O\n0.678227 0.263588 0.386762 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.6059845952530747,
"density_atomic": 0.07392904387611954,
"volume": 243.47670490858786,
"volume_molar": 8.145838826336107,
"formula_full": "P4 Pd2 O12",
"formula_reduced": "P2PdO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.706715300000001,
"spacegroup": 53
},
{
"id": "jvasp-29551",
"created_at": "2022-09-04T14:36:41.480391Z",
"updated_at": "2022-09-04T14:36:41.480420Z",
"structure_string": "Hg6 As2 Se8 Br2\n1.0\n7.880810 -0.000000 0.000000\n-3.940405 6.824982 -0.000000\n0.000000 -0.000000 9.480667\nHg As Se Br\n6 2 8 2\ndirect\n0.497176 0.502824 0.243849 Hg\n0.502824 0.005648 0.743849 Hg\n0.502825 0.497175 0.743849 Hg\n0.005648 0.502824 0.243849 Hg\n0.497176 0.994352 0.243849 Hg\n0.994352 0.497175 0.743849 Hg\n0.000000 0.000000 0.222949 As\n0.000000 0.000000 0.722950 As\n0.298608 0.149304 0.367885 Se\n0.666667 0.333333 0.600011 Se\n0.850696 0.149304 0.367885 Se\n0.701393 0.850696 0.867886 Se\n0.850696 0.701392 0.367885 Se\n0.149304 0.850696 0.867886 Se\n0.333333 0.666667 0.100011 Se\n0.149304 0.298608 0.867886 Se\n0.333333 0.666667 0.525936 Br\n0.666667 0.333333 0.025936 Br\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Hg",
"As",
"Se",
"Br"
],
"chemical_system": "As-Br-Hg-Se",
"density": 6.984560043977448,
"density_atomic": 0.0352989059403061,
"volume": 509.9308185483074,
"volume_molar": 17.060417595332922,
"formula_full": "Hg6 As2 Se8 Br2",
"formula_reduced": "Hg3AsSe4Br",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.3459770135185184,
"spacegroup": 186
},
{
"id": "jvasp-11137",
"created_at": "2022-09-04T14:36:53.143724Z",
"updated_at": "2022-09-04T14:36:53.143735Z",
"structure_string": "Ti2 P4 S12\n1.0\n6.672968 -0.070113 -1.234195\n-2.785063 6.064392 -1.234195\n-0.065457 -0.100920 11.226196\nTi P S\n2 4 12\ndirect\n0.600351 0.100351 0.200701 Ti\n0.850351 0.850351 0.700700 Ti\n0.638267 0.512082 0.376619 P\n0.738353 0.864538 0.376619 P\n0.614538 0.988353 0.876619 P\n0.262082 0.888267 0.876619 P\n0.668188 0.709671 0.856970 S\n0.188783 0.147299 0.856970 S\n0.985228 0.030284 0.543766 S\n0.558539 0.513483 0.543766 S\n0.780283 0.235228 0.043766 S\n0.375757 0.308141 0.224793 S\n0.849037 0.916651 0.224793 S\n0.666651 0.099037 0.724793 S\n0.058141 0.625757 0.724793 S\n0.459671 0.918187 0.356970 S\n0.897300 0.438783 0.356970 S\n0.263483 0.808538 0.043766 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"P",
"S"
],
"chemical_system": "P-S-Ti",
"density": 2.2281914304232293,
"density_atomic": 0.039961791554730064,
"volume": 450.43025599460236,
"volume_molar": 15.069746689790717,
"formula_full": "Ti2 P4 S12",
"formula_reduced": "Ti(PS3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.7125843703703705,
"spacegroup": 43
},
{
"id": "jvasp-101828",
"created_at": "2022-09-04T14:36:54.456826Z",
"updated_at": "2022-09-04T14:36:54.456848Z",
"structure_string": "H4 C8 S4 O2\n1.0\n5.014094 0.010076 -0.029502\n-0.019260 6.174898 -0.989178\n0.024841 0.653462 6.736094\nH C S O\n4 8 4 2\ndirect\n0.654166 0.967673 0.861175 H\n0.653458 0.944576 0.606586 H\n0.654168 0.467850 0.361034 H\n0.653460 0.444566 0.106449 H\n0.392268 0.229816 0.238153 C\n0.392266 0.729722 0.738158 C\n0.153803 0.856131 0.738759 C\n0.153806 0.356223 0.238703 C\n0.915299 0.229808 0.238168 C\n0.653798 0.844194 0.736193 C\n0.915298 0.729715 0.738173 C\n0.653802 0.344284 0.236126 C\n0.948890 0.460252 0.739253 S\n0.948892 0.960352 0.239320 S\n0.358599 0.460259 0.739153 S\n0.358602 0.960358 0.239220 S\n0.153846 0.560702 0.239839 O\n0.153844 0.060619 0.739991 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 2.0413176005151397,
"density_atomic": 0.08498313929642612,
"volume": 211.80672012144618,
"volume_molar": 7.086277124918184,
"formula_full": "H4 C8 S4 O2",
"formula_reduced": "H2C4S2O",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 4.6604959444444445,
"spacegroup": 6
},
{
"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,
"nelements": 3,
"elements": [
"Pb",
"Se",
"O"
],
"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-101971",
"created_at": "2022-09-04T14:36:59.017320Z",
"updated_at": "2022-09-04T14:36:59.017335Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n5.878644 0.000490 3.238969\n2.678568 6.062462 2.092291\n0.003532 -0.160203 6.948355\nSn H C Cl\n2 8 4 4\ndirect\n0.226090 0.749900 0.249938 Sn\n0.773892 0.249879 0.749924 Sn\n0.718534 0.649656 0.552031 H\n0.920215 0.850157 0.948014 H\n0.079781 0.149611 0.051828 H\n0.281461 0.350113 0.447813 H\n0.079251 0.552254 0.649787 H\n0.718467 0.052452 0.149832 H\n0.281527 0.947307 0.850021 H\n0.920745 0.447507 0.350067 H\n0.887934 0.496788 0.502939 C\n0.112058 0.502981 0.496910 C\n0.887800 0.003032 -0.003038 C\n0.112196 -0.003264 0.002886 C\n0.697385 0.057109 0.557209 Cl\n0.311882 0.442658 0.942636 Cl\n0.688104 0.557109 0.057214 Cl\n0.302616 0.942660 0.442640 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Sn",
"density": 2.9133194170733847,
"density_atomic": 0.07254117971084209,
"volume": 248.13492242268703,
"volume_molar": 8.301685723895009,
"formula_full": "Sn2 H8 C4 Cl4",
"formula_reduced": "SnH4(CCl)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 2.9827766483333336,
"spacegroup": 74
},
{
"id": "jvasp-30353",
"created_at": "2022-09-04T14:36:41.831466Z",
"updated_at": "2022-09-04T14:36:41.831482Z",
"structure_string": "Mn5 Ni1 O12\n1.0\n4.308067 2.477468 -0.221779\n-4.308067 2.477468 -0.221779\n0.000000 -0.868183 8.991694\nMn Ni O\n5 1 12\ndirect\n0.166663 0.833339 0.500000 Mn\n0.333331 0.666670 -0.000000 Mn\n0.500001 0.500001 0.500000 Mn\n0.666670 0.333331 -0.000000 Mn\n0.833339 0.166663 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.869418 0.535846 0.607710 O\n0.464156 0.130583 0.392289 O\n0.797031 0.797031 0.392337 O\n0.633581 0.633581 0.893408 O\n0.202970 0.202970 0.607662 O\n0.130583 0.464156 0.392289 O\n0.535846 0.869418 0.607710 O\n0.964299 0.295011 0.893410 O\n0.295011 0.964299 0.893410 O\n0.035702 0.704990 0.106590 O\n0.366420 0.366420 0.106591 O\n0.704990 0.035702 0.106590 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O",
"density": 4.584877508999533,
"density_atomic": 0.09459769711777817,
"volume": 190.2794734800915,
"volume_molar": 6.366054294643322,
"formula_full": "Mn5 Ni1 O12",
"formula_reduced": "Mn5NiO12",
"formula_anonymous": "AB5C12",
"energy_above_hull": 3.484176144827586,
"spacegroup": 12
},
{
"id": "jvasp-30351",
"created_at": "2022-09-04T14:36:40.249643Z",
"updated_at": "2022-09-04T14:36:40.249661Z",
"structure_string": "Ti1 Mn5 O12\n1.0\n2.423885 4.210393 0.459609\n-2.454592 4.215986 0.229804\n0.416125 0.722827 9.105253\nTi Mn O\n1 5 12\ndirect\n0.000000 0.000000 0.000000 Ti\n0.145070 0.709862 0.499999 Mn\n0.666729 0.666542 -0.000000 Mn\n0.333271 0.333459 -0.000000 Mn\n0.854929 0.290140 0.500000 Mn\n0.499999 0.000001 0.500000 Mn\n0.038058 0.351983 0.889888 O\n0.313927 0.000000 0.110266 O\n0.609959 0.351983 0.110112 O\n0.801921 0.658926 0.601340 O\n0.125768 0.000001 0.625942 O\n0.198078 0.341076 0.398659 O\n0.539154 0.658925 0.398659 O\n0.686071 0.000002 0.889734 O\n0.390040 0.648019 0.889888 O\n-0.038058 0.648018 0.110111 O\n0.460845 0.341077 0.601340 O\n0.874230 0.000001 0.374058 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.60544022817352,
"density_atomic": 0.09702126977010933,
"volume": 185.52632884161144,
"volume_molar": 6.207031483167955,
"formula_full": "Ti1 Mn5 O12",
"formula_reduced": "TiMn5O12",
"formula_anonymous": "AB5C12",
"energy_above_hull": 3.673375363346104,
"spacegroup": 12
},
{
"id": "jvasp-12469",
"created_at": "2022-09-04T14:36:42.070286Z",
"updated_at": "2022-09-04T14:36:42.070315Z",
"structure_string": "K4 Te2 Br12\n1.0\n0.000000 7.390115 -0.028162\n7.725623 0.000000 0.000000\n0.000000 -7.306031 -10.522018\nK Te Br\n4 2 12\ndirect\n0.274765 0.074824 0.752038 K\n0.725235 0.574824 0.747962 K\n0.725235 0.925176 0.247962 K\n0.274765 0.425176 0.252037 K\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.767541 0.202520 0.463773 Br\n0.232458 0.702520 0.036227 Br\n0.232458 0.797479 0.536227 Br\n0.767542 0.297479 0.963773 Br\n0.654849 0.698689 0.456874 Br\n0.654849 0.801310 0.956874 Br\n0.827675 0.993559 0.746131 Br\n0.345150 0.301310 0.543126 Br\n0.172325 0.493559 0.753869 Br\n0.827675 0.506441 0.246131 Br\n0.345150 0.198689 0.043126 Br\n0.172325 0.006441 0.253868 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Te",
"Br"
],
"chemical_system": "Br-K-Te",
"density": 3.7781406107596385,
"density_atomic": 0.02988416448547624,
"volume": 602.3256902078703,
"volume_molar": 20.151611609977493,
"formula_full": "K4 Te2 Br12",
"formula_reduced": "K2TeBr6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"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": [
"Na",
"Sn",
"Se"
],
"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-50733",
"created_at": "2022-09-04T14:36:59.263404Z",
"updated_at": "2022-09-04T14:36:59.263424Z",
"structure_string": "Ti5 Nb1 O12\n1.0\n-4.668105 4.668105 2.997489\n0.010920 4.678158 -2.996125\n-4.678158 -0.010920 -2.996125\nTi Nb O\n5 1 12\ndirect\n0.836936 0.661313 0.661313 Ti\n0.674306 0.337811 0.337811 Ti\n0.325696 0.662189 0.662189 Ti\n0.163066 0.338687 0.338687 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 Nb\n0.669796 0.631225 0.029210 O\n0.000001 0.303860 0.696139 O\n0.371238 0.433628 0.433628 O\n0.033748 0.768963 0.768963 O\n0.704954 0.102421 0.102421 O\n0.966254 0.231036 0.231036 O\n0.295048 0.897579 0.897579 O\n0.330206 0.970789 0.368775 O\n0.330206 0.368775 0.970789 O\n0.669796 0.029210 0.631225 O\n0.628764 0.566371 0.566371 O\n0.000001 0.696139 0.303860 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Ti",
"density": 4.424112588834646,
"density_atomic": 0.09147959746360541,
"volume": 196.7651858892491,
"volume_molar": 6.583042478292355,
"formula_full": "Ti5 Nb1 O12",
"formula_reduced": "Ti5NbO12",
"formula_anonymous": "AB5C12",
"energy_above_hull": 3.5657435037037035,
"spacegroup": 12
},
{
"id": "jvasp-12982",
"created_at": "2022-09-04T14:36:47.075811Z",
"updated_at": "2022-09-04T14:36:47.075838Z",
"structure_string": "P3 Br1 Cl14\n1.0\n7.490122 -0.009088 -4.313719\n-4.985081 7.061083 -0.016062\n-0.006416 0.009089 8.643498\nP Br Cl\n3 1 14\ndirect\n0.499999 0.248079 0.748079 P\n-0.000000 0.498087 0.498087 P\n0.500000 0.748079 0.248080 P\n0.000000 -0.002030 -0.002030 Br\n0.730915 0.520803 0.892466 Cl\n0.371663 0.892466 0.161550 Cl\n0.628336 0.789886 0.520803 Cl\n0.269084 0.161550 0.789886 Cl\n-0.000000 0.674915 0.674916 Cl\n0.269080 0.475357 0.103663 Cl\n0.730920 0.834582 0.206277 Cl\n0.628305 0.103663 0.834582 Cl\n0.663018 0.388249 0.270932 Cl\n0.882682 0.270932 0.607915 Cl\n0.117317 0.725231 0.388250 Cl\n0.336981 0.607915 0.725231 Cl\n-0.000000 0.321255 0.321256 Cl\n0.371694 0.206277 0.475357 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"P",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-P",
"density": 2.432793077805575,
"density_atomic": 0.03940886053298658,
"volume": 456.75007489580616,
"volume_molar": 15.281184684239372,
"formula_full": "P3 Br1 Cl14",
"formula_reduced": "P3BrCl14",
"formula_anonymous": "AB3C14",
"energy_above_hull": 0.6843826416666667,
"spacegroup": 87
}
]
}