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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=532",
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"results": [
{
"id": "jvasp-113207",
"created_at": "2022-09-04T14:38:45.354443Z",
"updated_at": "2022-09-04T14:38:45.354467Z",
"structure_string": "Li3 Cr2 Co1 O6\n1.0\n6.299404 -0.003175 1.467718\n5.630668 2.824548 1.467718\n0.023790 0.005626 5.784020\nLi Cr Co O\n3 2 1 6\ndirect\n0.162605 0.162607 0.168480 Li\n0.499998 0.500002 0.500000 Li\n0.837391 0.837397 0.831520 Li\n0.164997 0.165000 0.673178 Cr\n0.834999 0.835004 0.326823 Cr\n0.499999 0.500001 0.000000 Co\n0.659704 0.659709 0.908867 O\n0.995898 0.995903 0.229726 O\n0.329110 0.329113 0.568086 O\n0.004098 0.004100 0.770275 O\n0.340293 0.340295 0.091134 O\n0.670886 0.670890 0.431914 O\n",
"nsites": 12,
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"elements": [
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],
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"volume": 102.91403380520428,
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"formula_full": "Li3 Cr2 Co1 O6",
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"formula_anonymous": "AB2C3D6",
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{
"id": "jvasp-113244",
"created_at": "2022-09-04T14:38:47.649118Z",
"updated_at": "2022-09-04T14:38:47.649145Z",
"structure_string": "Li6 Mn5 Sb1 O12\n1.0\n5.233012 0.025341 0.366565\n-2.383793 4.658603 0.366565\n0.117639 0.193392 10.368761\nLi Mn Sb O\n6 5 1 12\ndirect\n0.406023 0.072045 0.711836 Li\n0.259997 0.259997 0.283654 Li\n0.927954 0.593976 0.288165 Li\n0.072045 0.406023 0.711836 Li\n0.740003 0.740002 0.716347 Li\n0.593977 0.927954 0.288165 Li\n0.834967 0.165032 0.500000 Mn\n0.500000 0.499999 0.500000 Mn\n0.165033 0.834966 0.500000 Mn\n0.666547 0.333453 0.000000 Mn\n0.333453 0.666546 0.000000 Mn\n0.000000 0.000000 0.000000 Sb\n0.660492 0.991095 0.106724 O\n0.008905 0.339507 0.893276 O\n0.572440 0.246129 0.386414 O\n0.090687 0.090687 0.616581 O\n0.753870 0.427559 0.613587 O\n0.295516 0.295516 0.098355 O\n0.704484 0.704483 0.901646 O\n0.246129 0.572440 0.386414 O\n0.909313 0.909312 0.383420 O\n0.427559 0.753870 0.613587 O\n0.991095 0.660492 0.106724 O\n0.339508 0.008904 0.893276 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 4.141060746985928,
"density_atomic": 0.09498867518669658,
"volume": 252.66169838487508,
"volume_molar": 6.339851301393261,
"formula_full": "Li6 Mn5 Sb1 O12",
"formula_reduced": "Li6Mn5SbO12",
"formula_anonymous": "AB5C6D12",
"energy_above_hull": 2.892117679454022,
"spacegroup": 12
},
{
"id": "jvasp-119319",
"created_at": "2022-09-04T14:38:47.876151Z",
"updated_at": "2022-09-04T14:38:47.876175Z",
"structure_string": "Li4 Ni4 O8\n1.0\n5.008142 0.052710 2.861985\n1.654941 4.727096 2.861985\n0.021607 0.015500 5.753675\nLi Ni O\n4 4 8\ndirect\n0.500000 0.500000 -0.000001 Li\n0.500000 0.500000 0.499999 Li\n0.500000 -0.000000 -0.000000 Li\n-0.000000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 -0.000000 0.499999 Ni\n0.000000 0.500000 0.499999 Ni\n0.000000 -0.000000 0.499999 Ni\n0.766072 0.766073 0.731878 O\n0.780726 0.243169 0.747831 O\n0.745051 0.745052 0.283209 O\n0.756831 0.219274 0.252166 O\n0.243168 0.780726 0.747831 O\n0.254949 0.254949 0.716789 O\n0.219274 0.756832 0.252166 O\n0.233928 0.233928 0.268119 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.793986004018559,
"density_atomic": 0.11827967751808427,
"volume": 135.27260418471883,
"volume_molar": 5.091441646075886,
"formula_full": "Li4 Ni4 O8",
"formula_reduced": "LiNiO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.2664998499999998,
"spacegroup": 12
},
{
"id": "jvasp-110824",
"created_at": "2022-09-04T14:38:45.488053Z",
"updated_at": "2022-09-04T14:38:45.488081Z",
"structure_string": "Mg2 Hg4\n1.0\n6.458245 -0.154046 2.324295\n5.537459 3.327041 2.324295\n0.094273 0.024936 6.219827\nMg Hg\n2 4\ndirect\n0.148285 0.148286 0.421391 Mg\n0.851714 0.851714 0.578609 Mg\n0.184310 0.184312 0.860661 Hg\n0.815689 0.815688 0.139338 Hg\n0.513159 0.513159 0.234806 Hg\n0.486840 0.486841 0.765193 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.229697843366603,
"density_atomic": 0.04343608848700522,
"volume": 138.133985103079,
"volume_molar": 13.86437170050808,
"formula_full": "Mg2 Hg4",
"formula_reduced": "MgHg2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.2980691666666666,
"spacegroup": 12
},
{
"id": "jvasp-113233",
"created_at": "2022-09-04T14:38:45.645436Z",
"updated_at": "2022-09-04T14:38:45.645468Z",
"structure_string": "Li4 Cr5 Bi1 O12\n1.0\n5.146005 0.000058 -0.783286\n2.572960 4.499638 -0.391642\n-0.242907 0.000098 9.982526\nLi Cr Bi O\n4 5 1 12\ndirect\n0.246345 0.335175 0.737147 Li\n0.418448 0.335231 0.262841 Li\n0.581584 0.664764 0.737183 Li\n0.753617 0.664823 0.262804 Li\n0.163852 0.672291 0.499997 Cr\n0.666568 0.666848 -0.000016 Cr\n0.333421 0.333147 -0.000016 Cr\n0.836113 0.327769 0.499995 Cr\n0.500006 -0.000012 0.499996 Cr\n0.000022 0.000011 0.000084 Bi\n0.961653 0.391440 0.884424 O\n0.429833 -0.000294 0.115466 O\n0.646772 0.391570 0.115580 O\n0.867061 0.657768 0.600908 O\n0.209732 -0.000005 0.601720 O\n0.037790 0.608647 0.115571 O\n0.475156 0.657781 0.399083 O\n0.132889 0.342286 0.399105 O\n0.353429 0.608782 0.884433 O\n0.570590 -0.000291 0.884537 O\n0.524821 0.342284 0.600889 O\n0.790275 -0.000001 0.398272 O\n",
"nsites": 22,
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"elements": [
"Li",
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-Li-O",
"density": 4.966111264807617,
"density_atomic": 0.09553198120074746,
"volume": 230.28937245392194,
"volume_molar": 6.303795529316293,
"formula_full": "Li4 Cr5 Bi1 O12",
"formula_reduced": "Li4Cr5BiO12",
"formula_anonymous": "AB4C5D12",
"energy_above_hull": 3.1739087863636364,
"spacegroup": 12
},
{
"id": "jvasp-115388",
"created_at": "2022-09-04T14:38:45.727682Z",
"updated_at": "2022-09-04T14:38:45.727691Z",
"structure_string": "Pb1 S2\n1.0\n3.999269 -0.005380 -0.479650\n1.585169 -6.746110 -2.071832\n0.000594 -2.209592 -3.358530\nPb S\n1 2\ndirect\n0.049778 0.918641 0.854614 Pb\n0.508206 0.231335 -0.000279 S\n0.592062 0.606144 0.708556 S\n",
"nsites": 3,
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"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 6.092464736556634,
"density_atomic": 0.04056648387376207,
"volume": 73.95267505400844,
"volume_molar": 14.845113958459311,
"formula_full": "Pb1 S2",
"formula_reduced": "PbS2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.0897036066666668,
"spacegroup": 12
},
{
"id": "jvasp-112993",
"created_at": "2022-09-04T14:38:45.721010Z",
"updated_at": "2022-09-04T14:38:45.721041Z",
"structure_string": "Zr3 Tl2 Cu2 Se8\n1.0\n6.924392 -0.028976 2.990662\n5.870316 3.672523 2.990662\n-0.151325 -0.043093 14.447705\nZr Tl Cu Se\n3 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.843146 0.843143 0.380182 Zr\n0.156856 0.156855 0.619817 Zr\n0.834305 0.834302 0.799844 Tl\n0.165697 0.165697 0.200155 Tl\n0.457177 0.457175 0.197613 Cu\n0.542825 0.542823 0.802386 Cu\n0.853070 0.853067 0.189526 Se\n0.146932 0.146932 0.810473 Se\n0.801261 0.801259 0.580787 Se\n0.198741 0.198740 0.419213 Se\n0.482091 0.482089 0.355064 Se\n0.517911 0.517910 0.644935 Se\n0.609941 0.609939 0.042507 Se\n0.390061 0.390060 0.957492 Se\n",
"nsites": 15,
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"elements": [
"Zr",
"Tl",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tl-Zr",
"density": 6.438948262536339,
"density_atomic": 0.04035800124917709,
"volume": 371.67351047410585,
"volume_molar": 14.921801312256,
"formula_full": "Zr3 Tl2 Cu2 Se8",
"formula_reduced": "Zr3Tl2(CuSe4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 12
},
{
"id": "jvasp-117517",
"created_at": "2022-09-04T14:38:45.820741Z",
"updated_at": "2022-09-04T14:38:45.820770Z",
"structure_string": "B2 Te2\n1.0\n4.098450 -0.943230 1.300465\n3.450755 -8.527731 0.272578\n-1.531051 2.660189 -3.154930\nB Te\n2 2\ndirect\n0.721735 0.099042 0.056452 B\n-0.058536 0.025126 -0.235020 B\n0.600262 0.830880 0.917835 Te\n0.062929 0.293290 0.903602 Te\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.97602302035592,
"density_atomic": 0.04330047621061825,
"volume": 92.37773692242004,
"volume_molar": 13.90779337092657,
"formula_full": "B2 Te2",
"formula_reduced": "BTe",
"formula_anonymous": "AB",
"energy_above_hull": 1.935870175,
"spacegroup": 12
},
{
"id": "jvasp-113440",
"created_at": "2022-09-04T14:38:45.872464Z",
"updated_at": "2022-09-04T14:38:45.872480Z",
"structure_string": "Li2 B1 O3\n1.0\n4.104637 -2.366583 -0.068893\n4.104637 2.366583 -0.068893\n-0.172381 0.000000 2.787977\nLi B O\n2 1 3\ndirect\n0.827067 0.827067 0.908846 Li\n0.172934 0.172934 0.091158 Li\n0.500001 0.500001 0.500002 B\n0.642471 0.642471 0.341468 O\n1.000001 1.000001 0.500003 O\n0.357530 0.357530 0.658537 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 2.230828522510696,
"density_atomic": 0.11088849856894537,
"volume": 54.10840689009308,
"volume_molar": 5.430807376524906,
"formula_full": "Li2 B1 O3",
"formula_reduced": "Li2BO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.1105571805555554,
"spacegroup": 12
},
{
"id": "jvasp-113150",
"created_at": "2022-09-04T14:38:45.950718Z",
"updated_at": "2022-09-04T14:38:45.950759Z",
"structure_string": "Li4 V6 O12\n1.0\n2.844508 -0.006268 0.543179\n1.306463 9.733113 0.982512\n0.012202 0.031535 7.658430\nLi V O\n4 6 12\ndirect\n0.993530 0.996973 0.016182 Li\n0.993604 0.496938 0.516174 Li\n0.673104 0.003021 0.650539 Li\n0.673075 0.503057 0.150487 Li\n0.991901 0.259795 0.756566 V\n0.674761 0.240193 0.410209 V\n0.674843 0.740201 0.910104 V\n0.333390 0.750010 0.583217 V\n0.333289 0.249993 0.083422 V\n0.991825 0.759803 0.256463 V\n0.156518 0.640070 0.046744 O\n0.156466 0.140065 0.546851 O\n0.834565 0.362359 0.968671 O\n0.834591 0.862409 0.468528 O\n0.832125 0.637656 0.697976 O\n0.494631 0.637669 0.372877 O\n0.171966 0.362326 0.293785 O\n0.172083 0.862312 0.793646 O\n0.494663 0.137677 0.873014 O\n0.510193 0.359929 0.619923 O\n0.832052 0.137603 0.198132 O\n0.510153 0.859931 0.119822 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Li-O-V",
"density": 4.116080158832309,
"density_atomic": 0.10379168069689042,
"volume": 211.96303838886692,
"volume_molar": 5.802142059522911,
"formula_full": "Li4 V6 O12",
"formula_reduced": "Li2V3O6",
"formula_anonymous": "A2B3C6",
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"spacegroup": 12
},
{
"id": "jvasp-117214",
"created_at": "2022-09-04T14:38:46.352358Z",
"updated_at": "2022-09-04T14:38:46.352370Z",
"structure_string": "Ho4 Fe2 Mo2 O14\n1.0\n6.209332 0.015311 3.525738\n2.130454 5.822419 3.545130\n0.130453 0.061667 7.150738\nHo Fe Mo O\n4 2 2 14\ndirect\n0.500000 -0.000000 0.000000 Ho\n-0.000000 0.000000 0.500000 Ho\n-0.000000 0.500000 0.000000 Ho\n0.499999 0.500000 0.500001 Ho\n0.500000 0.000000 0.500000 Fe\n-0.000001 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.173257 0.617855 0.178273 O\n0.823607 0.825828 0.384842 O\n0.384451 0.827452 0.820552 O\n0.826741 0.382146 0.821728 O\n0.608537 0.606919 0.119717 O\n0.117367 0.602563 0.605933 O\n0.394804 0.881142 0.393411 O\n0.391462 0.393082 0.880284 O\n0.882631 0.397437 0.394068 O\n0.615548 0.172549 0.179449 O\n0.886258 0.884533 0.888190 O\n0.113740 0.115468 0.111811 O\n0.605194 0.118858 0.606590 O\n0.176391 0.174172 0.615159 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 7.739847858727951,
"density_atomic": 0.08636778896464352,
"volume": 254.72459424666022,
"volume_molar": 6.9726698253967,
"formula_full": "Ho4 Fe2 Mo2 O14",
"formula_reduced": "Ho2FeMoO7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.960692457575757,
"spacegroup": 12
},
{
"id": "jvasp-117056",
"created_at": "2022-09-04T14:38:46.015921Z",
"updated_at": "2022-09-04T14:38:46.015948Z",
"structure_string": "Sr10 Mn1 N8\n1.0\n10.520505 0.065425 4.641378\n1.103918 4.757246 -0.000000\n-0.041239 0.009569 8.447312\nSr Mn N\n10 1 8\ndirect\n0.414113 0.792945 0.714661 Sr\n0.388280 0.805862 0.140130 Sr\n0.190622 0.404690 0.059894 Sr\n0.809377 0.595312 0.940106 Sr\n0.287146 0.356427 0.470811 Sr\n0.611719 0.194140 0.859870 Sr\n0.943030 0.028486 0.225963 Sr\n0.056969 0.971516 0.774038 Sr\n0.585887 0.207057 0.285340 Sr\n0.712853 0.643575 0.529190 Sr\n-0.000000 0.500000 0.500000 Mn\n0.960501 0.519750 0.323932 N\n0.185048 0.907477 0.961707 N\n0.814951 0.092525 0.038293 N\n0.390532 0.804734 0.440145 N\n0.609467 0.195268 0.559855 N\n0.611383 0.694309 0.859517 N\n0.388616 0.305693 0.140484 N\n0.039498 0.480252 0.676068 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"Mn",
"N"
],
"chemical_system": "Mn-N-Sr",
"density": 4.093960014431122,
"density_atomic": 0.04490389358356889,
"volume": 423.12589140270967,
"volume_molar": 13.411177248566274,
"formula_full": "Sr10 Mn1 N8",
"formula_reduced": "Sr10MnN8",
"formula_anonymous": "AB8C10",
"energy_above_hull": 2.612537175862069,
"spacegroup": 12
}
]
}