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"results": [
{
"id": "jvasp-120711",
"created_at": "2022-09-04T14:38:48.355469Z",
"updated_at": "2022-09-04T14:38:48.355502Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n2.937408 -0.042778 0.234938\n0.219345 4.847777 1.049956\n-0.198094 -0.069794 9.769913\nLi Mn Co O\n4 3 1 8\ndirect\n0.016073 0.756424 0.751114 Li\n0.485764 0.752037 0.246970 Li\n0.514236 0.247964 0.753030 Li\n0.983928 0.243577 0.248887 Li\n0.500001 0.000000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n-0.000000 0.500001 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.519155 0.869916 0.893348 O\n0.948089 0.857892 0.377197 O\n0.022756 0.376158 0.892545 O\n0.447676 0.357656 0.377526 O\n0.552324 0.642346 0.622474 O\n-0.022756 0.623843 0.107455 O\n0.051911 0.142109 0.622804 O\n0.480845 0.130085 0.106652 O\n",
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"volume": 139.66041671338613,
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"formula_full": "Li4 Mn3 Co1 O8",
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{
"id": "jvasp-59597",
"created_at": "2022-09-04T14:37:10.781225Z",
"updated_at": "2022-09-04T14:37:10.781246Z",
"structure_string": "Al2 V4 O8\n1.0\n5.084932 -0.000740 2.798657\n1.653873 4.808455 2.798657\n-0.001038 -0.000740 5.804224\nAl V O\n2 4 8\ndirect\n0.623597 0.623597 0.623599 Al\n0.376402 0.376402 0.376403 Al\n-0.000000 0.500000 0.000001 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n-0.000000 0.000000 0.500000 V\n0.252921 0.748269 0.748271 O\n0.251729 0.251730 0.747078 O\n0.251729 0.747077 0.251731 O\n0.248765 0.248765 0.248765 O\n0.748270 0.748269 0.252923 O\n0.747078 0.251730 0.251730 O\n0.748270 0.252922 0.748271 O\n0.751234 0.751234 0.751236 O\n",
"nsites": 14,
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"elements": [
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"V",
"O"
],
"chemical_system": "Al-O-V",
"density": 4.512372804221197,
"density_atomic": 0.0986295240563341,
"volume": 141.94532655357474,
"volume_molar": 6.105819548069949,
"formula_full": "Al2 V4 O8",
"formula_reduced": "AlV2O4",
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"spacegroup": 166
},
{
"id": "jvasp-117557",
"created_at": "2022-09-04T14:38:52.014598Z",
"updated_at": "2022-09-04T14:38:52.014625Z",
"structure_string": "Ba1 Sb1 Cl2\n1.0\n4.376008 0.000000 0.000000\n0.000000 4.376008 0.000000\n-0.000000 0.000000 6.341483\nBa Sb Cl\n1 1 2\ndirect\n0.500000 0.500000 0.576965 Ba\n0.000000 0.000000 0.904816 Sb\n0.000000 0.000000 0.421830 Cl\n0.500000 0.500000 0.106389 Cl\n",
"nsites": 4,
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"elements": [
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],
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"volume": 121.43588637028758,
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"formula_full": "Ba1 Sb1 Cl2",
"formula_reduced": "BaSbCl2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-58493",
"created_at": "2022-09-04T14:37:16.306740Z",
"updated_at": "2022-09-04T14:37:16.306764Z",
"structure_string": "Al2 V4 O8\n1.0\n5.084903 -0.000774 2.798587\n1.653832 4.808438 2.798587\n-0.001085 -0.000774 5.804165\nAl V O\n2 4 8\ndirect\n0.623596 0.623599 0.623598 Al\n0.376401 0.376403 0.376402 Al\n-0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n-0.000001 0.000000 0.500000 V\n0.252920 0.748271 0.748269 O\n0.251729 0.251732 0.747078 O\n0.251730 0.747079 0.251731 O\n0.248763 0.248764 0.248764 O\n0.748268 0.748271 0.252923 O\n0.747077 0.251732 0.251731 O\n0.748268 0.252923 0.748269 O\n0.751234 0.751238 0.751236 O\n",
"nsites": 14,
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"elements": [
"Al",
"V",
"O"
],
"chemical_system": "Al-O-V",
"density": 4.512419502515383,
"density_atomic": 0.09863054476777121,
"volume": 141.94385758451858,
"volume_molar": 6.105756359938319,
"formula_full": "Al2 V4 O8",
"formula_reduced": "AlV2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 166
},
{
"id": "jvasp-59715",
"created_at": "2022-09-04T14:37:29.561856Z",
"updated_at": "2022-09-04T14:37:29.561876Z",
"structure_string": "Tl1 Hg1 N3 O6\n1.0\n5.846224 -0.000000 -0.000000\n-0.000000 5.846224 -0.000000\n0.000000 -0.000000 5.846224\nTl Hg N O\n1 1 3 6\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.711992 O\n0.000000 0.711992 0.500000 O\n0.000000 0.288007 0.500000 O\n0.500000 0.000000 0.288007 O\n0.288007 0.500000 0.000000 O\n0.711992 0.500000 0.000000 O\n",
"nsites": 11,
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"density_atomic": 0.05505114176829682,
"volume": 199.81420269714997,
"volume_molar": 10.939175040812806,
"formula_full": "Tl1 Hg1 N3 O6",
"formula_reduced": "TlHg(NO2)3",
"formula_anonymous": "ABC3D6",
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"spacegroup": 200
},
{
"id": "jvasp-118987",
"created_at": "2022-09-04T14:38:47.449559Z",
"updated_at": "2022-09-04T14:38:47.449592Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n14.267422 -0.071523 1.523669\n14.000152 2.749578 1.523669\n0.047240 0.004475 5.723009\nLi Mn Co O\n8 2 4 14\ndirect\n0.428114 0.428118 0.786563 Li\n0.275349 0.275351 0.345750 Li\n0.150955 0.150959 0.936474 Li\n0.854437 0.854441 0.074786 Li\n0.713952 0.713957 0.644751 Li\n0.575504 0.575507 0.213976 Li\n0.001663 0.001664 0.498242 Li\n0.713550 0.713554 0.141592 Li\n0.000407 0.000407 -0.000790 Mn\n0.856506 0.856511 0.571420 Mn\n0.284071 0.284075 0.862038 Co\n0.144381 0.144383 0.425144 Co\n0.571637 0.571642 0.714255 Co\n0.428858 0.428861 0.286262 Co\n0.497699 0.497702 0.235357 O\n0.501432 0.501437 0.765207 O\n0.360818 0.360821 0.335939 O\n0.220049 0.220052 0.886629 O\n0.932084 0.932088 0.052647 O\n0.790186 0.790192 0.617939 O\n0.642496 0.642500 0.204268 O\n0.073999 0.074000 0.487903 O\n0.356182 0.356186 0.802554 O\n0.208216 0.208218 0.400440 O\n0.067524 0.067528 0.949635 O\n0.786081 0.786084 0.080199 O\n0.638148 0.638153 0.661507 O\n0.925651 0.925656 0.519323 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.512557448030564,
"density_atomic": 0.12172012773190342,
"volume": 230.0359071399583,
"volume_molar": 4.947530759468278,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 8
},
{
"id": "jvasp-30754",
"created_at": "2022-09-04T14:38:05.092588Z",
"updated_at": "2022-09-04T14:38:05.092616Z",
"structure_string": "Ti4 Zn4 Ge8 O24\n1.0\n5.114001 0.000000 -1.539493\n0.000000 8.524215 0.000000\n-0.101285 0.000000 12.001818\nTi Zn Ge O\n4 4 8 24\ndirect\n0.935035 0.656466 0.284087 Ti\n0.564964 0.156466 0.715913 Ti\n0.064964 0.343534 0.715913 Ti\n0.435035 0.843534 0.284087 Ti\n0.403827 0.451522 0.236818 Zn\n0.096172 0.951523 0.763183 Zn\n0.596172 0.548478 0.763183 Zn\n0.903827 0.048478 0.236818 Zn\n0.713425 0.154097 0.462476 Ge\n0.786574 0.654097 0.537524 Ge\n0.213425 0.345903 0.462476 Ge\n0.286574 0.845903 0.537524 Ge\n0.232788 0.635104 0.932224 Ge\n0.732788 0.864897 0.932224 Ge\n0.767211 0.364896 0.067777 Ge\n0.267211 0.135104 0.067776 Ge\n0.232212 0.004719 0.198581 O\n0.159332 0.839097 0.384473 O\n0.340667 0.339097 0.615527 O\n0.294590 0.162765 0.785979 O\n0.205409 0.662765 0.214021 O\n0.705409 0.837236 0.214021 O\n0.794590 0.337235 0.785979 O\n0.732212 0.495281 0.198581 O\n0.767787 0.995282 0.801419 O\n0.267787 0.504719 0.801419 O\n0.133943 0.537352 0.416897 O\n0.963199 0.202939 0.393407 O\n0.866056 0.462649 0.583103 O\n0.633943 0.962649 0.416897 O\n0.634335 0.186610 0.138402 O\n0.865664 0.686610 0.861599 O\n0.365664 0.813391 0.861599 O\n0.134335 0.313390 0.138402 O\n0.659331 0.660903 0.384473 O\n0.536800 0.702939 0.606593 O\n0.036800 0.797062 0.606593 O\n0.463199 0.297061 0.393407 O\n0.366056 0.037351 0.583103 O\n0.840667 0.160903 0.615527 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Zn",
"Ge",
"O"
],
"chemical_system": "Ge-O-Ti-Zn",
"density": 4.512653586951718,
"density_atomic": 0.07664828981875042,
"volume": 521.8642202531546,
"volume_molar": 7.85684947993035,
"formula_full": "Ti4 Zn4 Ge8 O24",
"formula_reduced": "TiZn(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.9900271633333333,
"spacegroup": 14
},
{
"id": "jvasp-116506",
"created_at": "2022-09-04T14:38:49.701316Z",
"updated_at": "2022-09-04T14:38:49.701341Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n10.185338 -0.012093 2.043935\n9.791844 2.803756 2.043935\n0.037342 0.005218 8.029426\nLi Mn Co O\n8 2 4 14\ndirect\n0.574885 0.574889 0.239354 Li\n0.709514 0.709518 0.629359 Li\n0.855994 0.855998 0.071000 Li\n0.005514 0.005515 0.499837 Li\n0.145509 0.145511 0.923175 Li\n0.282773 0.282775 0.363960 Li\n0.428034 0.428037 0.774507 Li\n0.139836 0.139837 0.435648 Li\n0.000690 0.000690 0.000001 Mn\n0.713753 0.713757 0.152386 Mn\n0.572156 0.572160 0.710925 Co\n0.856441 0.856446 0.569024 Co\n0.285638 0.285640 0.854860 Co\n0.428828 0.428831 0.285118 Co\n0.291860 0.291862 0.613647 O\n0.565071 0.565075 0.964928 O\n0.717331 0.717335 0.373548 O\n0.850708 0.850714 0.811834 O\n0.994668 0.994673 0.242224 O\n0.134307 0.134309 0.686308 O\n0.281261 0.281263 0.098230 O\n0.420719 0.420722 0.525998 O\n0.569704 0.569708 0.481383 O\n0.721353 0.721357 0.897005 O\n0.865134 0.865139 0.325153 O\n0.003441 0.003442 0.761335 O\n0.150936 0.150937 0.170842 O\n0.433896 0.433898 0.038433 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.512680868479435,
"density_atomic": 0.12172345683141612,
"volume": 230.02961572788132,
"volume_molar": 4.9473954460071825,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 8
},
{
"id": "jvasp-115925",
"created_at": "2022-09-04T14:38:29.829510Z",
"updated_at": "2022-09-04T14:38:29.829543Z",
"structure_string": "Pd1 S1 Cl2\n1.0\n3.823987 -0.000000 -0.000000\n-0.000000 3.823987 0.000000\n-0.000000 0.000000 5.269068\nPd S Cl\n1 1 2\ndirect\n0.500000 0.500000 0.502467 Pd\n0.000000 0.000000 0.002496 S\n0.000000 0.000000 0.502531 Cl\n0.500000 0.500000 0.002506 Cl\n",
"nsites": 4,
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"elements": [
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],
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"volume": 77.04893103544163,
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"formula_reduced": "PdSCl2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-122014",
"created_at": "2022-09-04T14:38:53.683805Z",
"updated_at": "2022-09-04T14:38:53.683834Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.818290 -0.101559 0.280331\n0.134111 5.686074 0.670894\n-0.006269 -0.127525 14.326188\nLi Mn Co O\n8 2 4 14\ndirect\n0.000059 0.503637 -0.000097 Li\n0.581613 0.782375 0.836888 Li\n0.146499 0.063418 0.707133 Li\n0.425703 0.219451 0.148574 Li\n0.854526 0.927145 0.290961 Li\n0.283488 0.638816 0.432933 Li\n0.709583 0.363982 0.580490 Li\n0.145529 0.580795 0.708722 Li\n-0.001143 -0.000209 0.002422 Mn\n0.574984 0.292670 0.850352 Mn\n0.856589 0.429400 0.286823 Co\n0.427616 0.715902 0.144886 Co\n0.713387 0.849690 0.572943 Co\n0.285509 0.141962 0.428860 Co\n0.789562 0.371606 0.421217 O\n0.496350 0.766513 0.006991 O\n0.066644 0.047808 0.866436 O\n0.636840 0.311655 0.726492 O\n0.924941 0.488665 0.149741 O\n0.354068 0.199672 0.291381 O\n0.782933 0.913365 0.433518 O\n0.215073 0.628199 0.569067 O\n0.500643 0.231454 0.999314 O\n0.070585 0.510883 0.859573 O\n0.648469 0.824472 0.702946 O\n0.930827 0.950456 0.138949 O\n0.360327 0.660316 0.279795 O\n0.218789 0.085880 0.562689 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.512886917833775,
"density_atomic": 0.12172901473378486,
"volume": 230.0191130375496,
"volume_molar": 4.947169557865982,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 8
},
{
"id": "jvasp-91329",
"created_at": "2022-09-04T14:35:55.286256Z",
"updated_at": "2022-09-04T14:35:55.286282Z",
"structure_string": "Li4 Cr4 Ge8 O24\n1.0\n5.235513 0.000000 -1.222929\n0.000000 8.760474 0.000000\n0.011868 0.000000 9.630994\nLi Cr Ge O\n4 4 8 24\ndirect\n0.541420 0.489229 0.257938 Li\n0.958580 0.989229 0.742061 Li\n0.458580 0.510770 0.742061 Li\n0.041420 0.010771 0.257939 Li\n0.455744 0.159537 0.748543 Cr\n0.544256 0.840463 0.251456 Cr\n0.955743 0.340463 0.748543 Cr\n0.044256 0.659537 0.251457 Cr\n0.671190 0.158250 0.445356 Ge\n0.773327 0.344889 0.046468 Ge\n0.726672 0.844889 0.953531 Ge\n0.328810 0.841749 0.554644 Ge\n0.273328 0.155111 0.046468 Ge\n0.171190 0.341750 0.445356 Ge\n0.828809 0.658250 0.554643 Ge\n0.226673 0.655111 0.953531 Ge\n0.677506 0.334210 0.855603 O\n0.763069 0.667404 0.362790 O\n0.668153 0.818225 0.613204 O\n0.831846 0.318225 0.386796 O\n0.331847 0.181774 0.386796 O\n0.168154 0.681774 0.613204 O\n0.738423 0.494667 0.633842 O\n0.761577 0.994667 0.366157 O\n0.261577 0.505332 0.366157 O\n0.238423 0.005332 0.633842 O\n0.834803 0.529015 0.112960 O\n0.263070 0.832596 0.362790 O\n0.496027 0.703278 0.881052 O\n0.996027 0.796721 0.881052 O\n0.503973 0.296721 0.118947 O\n0.334803 0.970984 0.112960 O\n0.003973 0.203279 0.118947 O\n0.665197 0.029015 0.887039 O\n0.165197 0.470985 0.887039 O\n0.736931 0.167404 0.637209 O\n0.322493 0.665790 0.144396 O\n0.822493 0.834210 0.144396 O\n0.236931 0.332596 0.637209 O\n0.177507 0.165790 0.855603 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Ge",
"O"
],
"chemical_system": "Cr-Ge-Li-O",
"density": 4.5129067344767195,
"density_atomic": 0.09052677378319984,
"volume": 441.85822965253277,
"volume_molar": 6.652331137329896,
"formula_full": "Li4 Cr4 Ge8 O24",
"formula_reduced": "LiCr(GeO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-75477",
"created_at": "2022-09-04T14:35:47.348916Z",
"updated_at": "2022-09-04T14:35:47.348948Z",
"structure_string": "Si1 Ge1 As1\n1.0\n0.000000 3.185183 3.185183\n3.185183 -0.000000 3.185183\n3.185183 3.185183 0.000000\nSi Ge As\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.749999 0.749999 0.749999 Ge\n0.500000 0.500000 0.500000 As\n",
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"elements": [
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],
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"density": 4.512912552563395,
"density_atomic": 0.04641817821956569,
"volume": 64.62985224903704,
"volume_molar": 12.97366891805679,
"formula_full": "Si1 Ge1 As1",
"formula_reduced": "SiGeAs",
"formula_anonymous": "ABC",
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"spacegroup": 216
}
]
}