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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-spacegroup&page=4114",
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"results": [
{
"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,
"nelements": 2,
"elements": [
"B",
"Te"
],
"chemical_system": "B-Te",
"density": 4.97602302035592,
"density_atomic": 0.04330047621061825,
"volume": 92.37773692242004,
"volume_molar": 13.90779337092657,
"formula_full": "B2 Te2",
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{
"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": [
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"Cu",
"Se"
],
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"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-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-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,
"nelements": 4,
"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-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": [
"Mg",
"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-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,
"nelements": 3,
"elements": [
"Li",
"Ni",
"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-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,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sb",
"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-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,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.513739706819436,
"density_atomic": 0.11660217325378193,
"volume": 102.91403380520428,
"volume_molar": 5.164689981286155,
"formula_full": "Li3 Cr2 Co1 O6",
"formula_reduced": "Li3Cr2CoO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.817807225,
"spacegroup": 12
},
{
"id": "jvasp-42489",
"created_at": "2022-09-04T14:38:32.028467Z",
"updated_at": "2022-09-04T14:38:32.028484Z",
"structure_string": "Mn6 O2 F10\n1.0\n-4.736059 4.736059 3.241860\n0.096690 4.807768 -3.205642\n-4.807768 -0.096690 -3.205642\nMn O F\n6 2 10\ndirect\n0.847730 0.678717 0.678717 Mn\n0.687805 0.334857 0.334857 Mn\n0.312196 0.665143 0.665143 Mn\n0.152271 0.321282 0.321282 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.966614 0.216414 0.216414 O\n0.033387 0.783586 0.783586 O\n0.663600 0.633985 0.036040 F\n0.336401 0.963960 0.366014 F\n0.375620 0.420832 0.420832 F\n0.706402 0.093386 0.093386 F\n0.663600 0.036040 0.633985 F\n0.293599 0.906614 0.906614 F\n0.336401 0.366014 0.963960 F\n0.000000 0.307091 0.692908 F\n0.624381 0.579168 0.579168 F\n0.000000 0.692908 0.307091 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.092372724955955,
"density_atomic": 0.08042028182575495,
"volume": 223.82413479972936,
"volume_molar": 7.488335806939915,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.6356996262931034,
"spacegroup": 12
},
{
"id": "jvasp-21054",
"created_at": "2022-09-04T14:38:32.126386Z",
"updated_at": "2022-09-04T14:38:32.126430Z",
"structure_string": "Mg2 P2 O7\n1.0\n4.486866 0.006695 -0.662617\n-0.969431 5.031187 -1.274406\n0.006023 -0.015887 5.279816\nMg P O\n2 2 7\ndirect\n0.500000 0.688059 0.311940 Mg\n0.500000 0.311940 0.688059 Mg\n0.093320 0.779869 0.779869 P\n0.906680 0.220130 0.220130 P\n0.279519 0.926130 0.620806 O\n0.720481 0.379193 0.073869 O\n0.720481 0.073869 0.379193 O\n0.279519 0.620806 0.926130 O\n0.000000 0.000000 0.000000 O\n0.786625 0.618566 0.618566 O\n0.213375 0.381433 0.381433 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 3.1018531003301937,
"density_atomic": 0.0923274261804995,
"volume": 119.14119623019789,
"volume_molar": 6.522591400118483,
"formula_full": "Mg2 P2 O7",
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"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.077610327272727,
"spacegroup": 12
},
{
"id": "jvasp-44502",
"created_at": "2022-09-04T14:38:32.601364Z",
"updated_at": "2022-09-04T14:38:32.601384Z",
"structure_string": "Li4 Co5 Ni1 O12\n1.0\n2.427857 4.217294 -0.407854\n-2.447860 4.216705 -0.203927\n-0.403313 -0.700574 9.656040\nLi Co Ni O\n4 5 1 12\ndirect\n0.245840 0.332785 0.741208 Li\n0.421376 0.332785 0.258792 Li\n0.578626 0.667215 0.741208 Li\n0.754162 0.667215 0.258793 Li\n0.164156 0.671690 0.500000 Co\n0.666649 0.666704 0.000000 Co\n0.333352 0.333296 0.000000 Co\n0.835845 0.328309 0.500000 Co\n0.500001 -0.000001 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.965427 0.336918 0.895371 O\n0.371344 -0.000000 0.104606 O\n0.697656 0.336918 0.104630 O\n0.867572 0.660414 0.603624 O\n0.208312 -0.000000 0.606017 O\n0.034575 0.663082 0.104629 O\n0.472016 0.660414 0.396376 O\n0.132430 0.339585 0.396376 O\n0.302346 0.663081 0.895370 O\n0.628657 -0.000001 0.895394 O\n0.527986 0.339585 0.603624 O\n0.791689 -0.000001 0.393983 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.82734731669876,
"density_atomic": 0.11159364522725604,
"volume": 197.1438423325797,
"volume_molar": 5.3964907658820085,
"formula_full": "Li4 Co5 Ni1 O12",
"formula_reduced": "Li4Co5NiO12",
"formula_anonymous": "AB4C5D12",
"energy_above_hull": 2.771294495454545,
"spacegroup": 12
},
{
"id": "jvasp-56651",
"created_at": "2022-09-04T14:38:32.496818Z",
"updated_at": "2022-09-04T14:38:32.496847Z",
"structure_string": "Rb6 Fe2 O6\n1.0\n6.714635 0.011484 -0.859489\n-1.227353 6.126253 -2.756317\n0.009921 0.061442 6.828673\nRb Fe O\n6 2 6\ndirect\n0.000000 0.260843 0.739156 Rb\n0.000000 0.739157 0.260842 Rb\n0.500000 0.185812 0.814187 Rb\n0.500001 0.814186 0.185812 Rb\n0.344068 0.626237 0.626236 Rb\n0.655934 0.373762 0.373762 Rb\n0.854207 0.831330 0.831330 Fe\n0.145794 0.168668 0.168668 Fe\n0.266365 0.422008 0.154140 O\n0.733635 0.577990 0.845858 O\n0.154949 0.907232 0.907231 O\n0.266365 0.154140 0.422008 O\n0.733636 0.845858 0.577990 O\n0.845052 0.092767 0.092767 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-O-Rb",
"density": 4.2387999102667875,
"density_atomic": 0.04960117543190248,
"volume": 282.2513756598494,
"volume_molar": 12.141125099480364,
"formula_full": "Rb6 Fe2 O6",
"formula_reduced": "Rb3FeO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.0651094285714284,
"spacegroup": 12
}
]
}