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{
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{
"id": "jvasp-119076",
"created_at": "2022-09-04T14:38:51.014485Z",
"updated_at": "2022-09-04T14:38:51.014522Z",
"structure_string": "Sm3 As6 Pd9\n1.0\n8.254292 0.009672 2.575735\n7.224219 3.993005 2.575735\n-0.026816 -0.006935 10.078946\nSm As Pd\n3 6 9\ndirect\n0.847119 0.847119 0.698549 Sm\n0.152881 0.152881 0.301453 Sm\n0.000000 0.000000 0.000000 Sm\n0.636642 0.636641 0.545318 As\n0.460336 0.460337 0.789276 As\n0.363358 0.363358 0.454683 As\n0.198658 0.198660 0.869164 As\n0.801342 0.801340 0.130837 As\n0.539663 0.539662 0.210725 As\n0.680220 0.680218 0.034613 Pd\n0.957997 0.957995 0.332426 Pd\n0.042003 0.042005 0.667576 Pd\n0.778729 0.778728 0.389026 Pd\n0.221271 0.221272 0.610976 Pd\n0.378496 0.378495 0.197793 Pd\n0.621504 0.621505 0.802208 Pd\n0.500000 0.500000 0.500001 Pd\n0.319780 0.319782 0.965389 Pd\n",
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{
"id": "jvasp-118384",
"created_at": "2022-09-04T14:38:51.016064Z",
"updated_at": "2022-09-04T14:38:51.016095Z",
"structure_string": "Ga2 P1\n1.0\n5.974336 0.869302 -1.103112\n1.800130 -3.378618 0.015677\n2.850629 1.506434 -3.427868\nGa P\n2 1\ndirect\n0.490885 0.507339 0.756779 Ga\n0.991010 0.507809 0.628009 Ga\n0.991019 0.007949 0.942272 P\n",
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"volume": 60.837719818282636,
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"formula_full": "Ga2 P1",
"formula_reduced": "Ga2P",
"formula_anonymous": "AB2",
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"spacegroup": 21
},
{
"id": "jvasp-116481",
"created_at": "2022-09-04T14:38:51.016990Z",
"updated_at": "2022-09-04T14:38:51.017011Z",
"structure_string": "Rb1 Hg3 N1 Cl8 O2\n1.0\n10.213231 0.017539 2.568568\n9.382160 4.035527 2.568568\n-0.433244 -0.089611 8.961030\nRb Hg N Cl O\n1 3 1 8 2\ndirect\n0.519719 0.519720 0.793517 Rb\n0.031245 0.031245 0.314972 Hg\n0.856530 0.856532 0.192170 Hg\n0.205300 0.205301 0.448228 Hg\n0.694843 0.694845 0.024360 N\n0.249815 0.249816 0.165670 Cl\n0.803991 0.803993 0.464673 Cl\n0.158918 0.158918 0.720181 Cl\n0.875570 0.875572 0.909652 Cl\n0.614713 0.614715 0.408804 Cl\n0.091552 0.091552 0.054193 Cl\n0.446462 0.446463 0.183539 Cl\n0.961909 0.961911 0.560692 Cl\n0.317881 0.317882 0.813079 O\n0.721842 0.721844 0.902673 O\n",
"nsites": 15,
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"elements": [
"Rb",
"Hg",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-N-O-Rb",
"density": 4.532725446154264,
"density_atomic": 0.04026588917640671,
"volume": 372.52374917847493,
"volume_molar": 14.955936359971403,
"formula_full": "Rb1 Hg3 N1 Cl8 O2",
"formula_reduced": "RbHg3N(Cl4O)2",
"formula_anonymous": "ABC2D3E8",
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"spacegroup": 8
},
{
"id": "jvasp-118282",
"created_at": "2022-09-04T14:38:51.019294Z",
"updated_at": "2022-09-04T14:38:51.019314Z",
"structure_string": "Mn1 Zn1 F1\n1.0\n4.254548 0.000000 0.000000\n-2.127274 3.684546 -0.000000\n-0.000000 0.000000 2.385432\nMn Zn F\n1 1 1\ndirect\n0.333335 0.666668 0.000000 Mn\n0.666668 0.333334 0.000000 Zn\n0.000000 0.000000 0.000000 F\n",
"nsites": 3,
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"elements": [
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"Zn",
"F"
],
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"density": 6.1878165930487175,
"density_atomic": 0.08022630738493103,
"volume": 37.39421765488726,
"volume_molar": 7.506441410926939,
"formula_full": "Mn1 Zn1 F1",
"formula_reduced": "MnZnF",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-119475",
"created_at": "2022-09-04T14:38:51.021936Z",
"updated_at": "2022-09-04T14:38:51.021966Z",
"structure_string": "Zr3 Mn8 Si1\n1.0\n4.825721 0.000000 0.000000\n-2.412861 4.179197 0.000000\n-0.000000 -0.000000 8.008928\nZr Mn Si\n3 8 1\ndirect\n0.333334 0.666667 0.556156 Zr\n0.333334 0.666667 0.935332 Zr\n0.000000 0.000000 0.079452 Zr\n0.666667 0.333334 0.498280 Mn\n0.666667 0.333334 0.988866 Mn\n0.495854 0.504147 0.256096 Mn\n0.495854 0.991709 0.256096 Mn\n0.008292 0.504147 0.256096 Mn\n0.840964 0.159036 0.744794 Mn\n0.840964 0.681930 0.744794 Mn\n0.318071 0.159036 0.744794 Mn\n0.000000 0.000000 0.439306 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mn",
"Si"
],
"chemical_system": "Mn-Si-Zr",
"density": 7.62063761600466,
"density_atomic": 0.07429366850800667,
"volume": 161.52116648684205,
"volume_molar": 8.105860002526311,
"formula_full": "Zr3 Mn8 Si1",
"formula_reduced": "Zr3Mn8Si",
"formula_anonymous": "AB3C8",
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"spacegroup": 156
},
{
"id": "jvasp-122531",
"created_at": "2022-09-04T14:38:51.026999Z",
"updated_at": "2022-09-04T14:38:51.027029Z",
"structure_string": "Li6 Cr2 Cl2 O8\n1.0\n6.734423 -0.000000 0.000000\n0.000000 6.734423 0.000000\n-0.000000 -0.000000 4.789999\nLi Cr Cl O\n6 2 2 8\ndirect\n0.500000 0.000000 0.156141 Li\n0.750000 0.250000 0.500000 Li\n0.250000 0.250000 0.500000 Li\n-0.000000 0.500000 0.843859 Li\n0.250000 0.750000 0.500000 Li\n0.750000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.322447 Cl\n0.500000 0.000000 0.677553 Cl\n0.196453 0.000000 0.210373 O\n0.803547 0.000000 0.210373 O\n-0.000000 0.196453 0.789627 O\n0.500000 0.303547 0.210373 O\n0.303547 0.500000 0.789627 O\n0.696452 0.500000 0.789627 O\n0.500000 0.696452 0.210373 O\n-0.000000 0.803547 0.789627 O\n",
"nsites": 18,
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"elements": [
"Li",
"Cr",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-Li-O",
"density": 2.6336119521447383,
"density_atomic": 0.08285835349840037,
"volume": 217.23820520217674,
"volume_molar": 7.267994723207069,
"formula_full": "Li6 Cr2 Cl2 O8",
"formula_reduced": "Li3CrClO4",
"formula_anonymous": "ABC3D4",
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"spacegroup": 129
},
{
"id": "jvasp-123448",
"created_at": "2022-09-04T14:38:51.034793Z",
"updated_at": "2022-09-04T14:38:51.034820Z",
"structure_string": "Zr1 Ti1\n1.0\n1.545276 -2.676495 -0.000000\n1.545276 2.676495 -0.000000\n0.000000 -0.000000 4.883634\nZr Ti\n1 1\ndirect\n0.333335 0.666668 0.749999 Zr\n0.666668 0.333335 0.250000 Ti\n",
"nsites": 2,
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"elements": [
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"Ti"
],
"chemical_system": "Ti-Zr",
"density": 5.717451993212942,
"density_atomic": 0.04950902747635665,
"volume": 40.396673131079226,
"volume_molar": 12.16372259155345,
"formula_full": "Zr1 Ti1",
"formula_reduced": "ZrTi",
"formula_anonymous": "AB",
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"spacegroup": 187
},
{
"id": "jvasp-118476",
"created_at": "2022-09-04T14:38:51.038347Z",
"updated_at": "2022-09-04T14:38:51.038377Z",
"structure_string": "H1 S1 O1\n1.0\n3.528899 0.000000 -0.000000\n-1.764450 3.056116 0.000000\n0.000000 -0.000000 2.753738\nH S O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 H\n0.666667 0.333333 0.000000 S\n0.333334 0.666667 0.000000 O\n",
"nsites": 3,
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"elements": [
"H",
"S",
"O"
],
"chemical_system": "H-O-S",
"density": 2.743810945568733,
"density_atomic": 0.10101586192193292,
"volume": 29.69830621569571,
"volume_molar": 5.9615793454834165,
"formula_full": "H1 S1 O1",
"formula_reduced": "HSO",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-119004",
"created_at": "2022-09-04T14:38:51.039452Z",
"updated_at": "2022-09-04T14:38:51.039476Z",
"structure_string": "Li4 Fe3 Ni2 Sb3 O16\n1.0\n5.969305 -0.012818 0.065823\n2.980334 5.172076 0.065823\n0.019411 0.011190 9.419071\nLi Fe Ni Sb O\n4 3 2 3 16\ndirect\n0.660737 0.660738 0.142835 Li\n0.883078 0.883080 0.037624 Li\n0.986061 0.986063 0.493365 Li\n0.339297 0.339297 0.600292 Li\n0.837799 0.837801 0.780870 Fe\n0.172151 0.669170 0.283879 Fe\n0.669169 0.172151 0.283879 Fe\n0.674431 0.674433 0.499341 Ni\n0.347448 0.347449 0.012184 Ni\n0.173459 0.173459 0.277823 Sb\n0.341503 0.840642 0.790988 Sb\n0.840641 0.341504 0.790988 Sb\n0.173109 0.173109 0.902598 O\n0.151363 0.689172 0.894677 O\n0.340176 0.340177 0.390244 O\n0.504968 0.036003 0.158858 O\n0.036003 0.504968 0.158858 O\n0.840762 0.840764 0.382001 O\n0.970670 0.528877 0.664932 O\n0.519856 0.519858 0.664146 O\n0.835960 0.319044 0.393833 O\n0.000200 0.000200 0.179569 O\n0.002493 0.002493 0.680063 O\n0.679869 0.679870 0.904172 O\n0.481737 0.481738 0.170697 O\n0.319044 0.835961 0.393833 O\n0.528875 0.970671 0.664932 O\n0.689171 0.151363 0.894677 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09616951185138897,
"volume": 291.15256447665536,
"volume_molar": 6.262006163976409,
"formula_full": "Li4 Fe3 Ni2 Sb3 O16",
"formula_reduced": "Li4Fe3Ni2Sb3O16",
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{
"id": "jvasp-118192",
"created_at": "2022-09-04T14:38:51.039988Z",
"updated_at": "2022-09-04T14:38:51.040004Z",
"structure_string": "Al1 As2\n1.0\n4.085122 0.000000 0.000000\n0.000000 2.809179 0.000000\n0.000000 0.000000 5.854099\nAl As\n1 2\ndirect\n0.466674 0.000000 0.000000 Al\n-0.033337 0.000000 0.721190 As\n-0.033337 0.000000 0.278811 As\n",
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"volume": 67.1806972325962,
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"formula_full": "Al1 As2",
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"spacegroup": 47
},
{
"id": "jvasp-119103",
"created_at": "2022-09-04T14:38:51.040646Z",
"updated_at": "2022-09-04T14:38:51.040679Z",
"structure_string": "Fe2 P2 H6 C2 O14\n1.0\n4.771358 0.069725 -1.493913\n-1.882365 7.316630 -0.843892\n0.067134 0.054965 7.596826\nFe P H C O\n2 2 6 2 14\ndirect\n0.466263 0.700097 0.743188 Fe\n0.533736 0.299903 0.256813 Fe\n0.856458 0.713383 0.452124 P\n0.143540 0.286617 0.547876 P\n0.041178 0.328549 0.040441 H\n0.756291 0.602771 0.080825 H\n0.958821 0.671451 0.959560 H\n0.247059 0.017769 0.602809 H\n0.752939 0.982231 0.397192 H\n0.243707 0.397230 0.919176 H\n0.625733 0.052799 0.973943 C\n0.374265 0.947201 0.026058 C\n0.273408 0.146664 0.665092 O\n0.293116 0.029112 0.146764 O\n0.706882 0.970888 0.853236 O\n0.199063 0.457415 0.694131 O\n0.800936 0.542585 0.305870 O\n0.726591 0.853337 0.334909 O\n0.706273 0.670998 0.597103 O\n0.270108 0.783961 0.940603 O\n0.242767 0.383845 0.047436 O\n0.757232 0.616155 0.952565 O\n0.293726 0.329003 0.402898 O\n0.181897 0.795552 0.549255 O\n0.729891 0.216039 0.059398 O\n0.818102 0.204448 0.450746 O\n",
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],
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"formula_full": "Fe2 P2 H6 C2 O14",
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{
"id": "jvasp-118243",
"created_at": "2022-09-04T14:38:51.045981Z",
"updated_at": "2022-09-04T14:38:51.046009Z",
"structure_string": "Sn1 I1 F2\n1.0\n4.215591 0.000000 0.000000\n0.000000 4.215591 -0.000000\n0.000000 0.000000 4.932163\nSn I F\n1 1 2\ndirect\n0.500001 0.500001 0.424753 Sn\n0.000000 0.000000 0.118676 I\n0.000000 0.000000 0.624563 F\n0.500001 0.500001 0.842007 F\n",
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],
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"volume": 87.65049199463301,
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"formula_full": "Sn1 I1 F2",
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"spacegroup": 99
}
]
}