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{
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{
"id": "jvasp-41107",
"created_at": "2022-09-04T14:38:06.680006Z",
"updated_at": "2022-09-04T14:38:06.680028Z",
"structure_string": "Np1 Cd1 Pt2\n1.0\n-0.000000 3.375827 3.375827\n3.375827 0.000000 3.375827\n3.375827 3.375827 -0.000000\nNp Cd Pt\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Np\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Pt\n0.500001 0.500001 0.500001 Pt\n",
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{
"id": "jvasp-108819",
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"structure_string": "Ca1 Rh1 N2\n1.0\n3.097820 0.001631 4.403858\n1.394955 2.765970 4.403858\n0.002647 0.001631 5.384278\nCa Rh N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500001 0.500000 0.500000 Rh\n0.766523 0.766520 0.766520 N\n0.233480 0.233479 0.233479 N\n",
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"formula_full": "Ca1 Rh1 N2",
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{
"id": "jvasp-37496",
"created_at": "2022-09-04T14:38:06.726358Z",
"updated_at": "2022-09-04T14:38:06.726387Z",
"structure_string": "Yb1 Ac1 Ga2\n1.0\n-0.000000 3.783295 3.783295\n3.783295 0.000000 3.783295\n3.783295 3.783295 0.000000\nYb Ac Ga\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Yb\n0.249999 0.249999 0.249999 Ac\n0.000000 0.000000 0.000000 Ga\n0.500001 0.500001 0.500001 Ga\n",
"nsites": 4,
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"elements": [
"Yb",
"Ac",
"Ga"
],
"chemical_system": "Ac-Ga-Yb",
"density": 8.271583560791258,
"density_atomic": 0.03693340737546566,
"volume": 108.30303197687478,
"volume_molar": 16.305402582488025,
"formula_full": "Yb1 Ac1 Ga2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-37885",
"created_at": "2022-09-04T14:38:06.767774Z",
"updated_at": "2022-09-04T14:38:06.767794Z",
"structure_string": "Ca1 Be1 O3\n1.0\n3.597652 -0.000000 0.000000\n-0.000000 3.597652 0.000000\n-0.000000 -0.000000 3.597652\nCa Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Be\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Be",
"O"
],
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"density_atomic": 0.10737731715179823,
"volume": 46.56476928857843,
"volume_molar": 5.608391902254888,
"formula_full": "Ca1 Be1 O3",
"formula_reduced": "CaBeO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.418779404,
"spacegroup": 221
},
{
"id": "jvasp-52528",
"created_at": "2022-09-04T14:38:06.774219Z",
"updated_at": "2022-09-04T14:38:06.774244Z",
"structure_string": "Li4 Sb4 O12\n1.0\n5.987931 0.000000 -0.000000\n0.000000 5.987931 0.000000\n-0.000000 -0.000000 5.987931\nLi Sb O\n4 4 12\ndirect\n0.873985 0.873985 0.873985 Li\n0.626014 0.126014 0.373985 Li\n0.373985 0.626014 0.126014 Li\n0.126014 0.373985 0.626014 Li\n0.091097 0.908903 0.408903 Sb\n0.408903 0.091097 0.908903 Sb\n0.591097 0.591097 0.591097 Sb\n0.908903 0.408903 0.091097 Sb\n0.773057 0.864922 0.514558 O\n0.726943 0.135078 0.014558 O\n0.635078 0.485442 0.273057 O\n0.485442 0.273057 0.635078 O\n0.514558 0.773057 0.864922 O\n0.135078 0.014558 0.726943 O\n0.273057 0.635078 0.485442 O\n0.226943 0.364922 0.985441 O\n0.864922 0.514558 0.773057 O\n0.985441 0.226943 0.364922 O\n0.364922 0.985441 0.226943 O\n0.014558 0.726943 0.135078 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Li-O-Sb",
"density": 5.466549818236633,
"density_atomic": 0.0931535980025659,
"volume": 214.69916813571822,
"volume_molar": 6.464743057841009,
"formula_full": "Li4 Sb4 O12",
"formula_reduced": "LiSbO3",
"formula_anonymous": "ABC3",
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"spacegroup": 198
},
{
"id": "jvasp-45992",
"created_at": "2022-09-04T14:38:06.777369Z",
"updated_at": "2022-09-04T14:38:06.777389Z",
"structure_string": "Y2 H2 O4\n1.0\n3.513797 -0.000069 0.000003\n-1.756958 3.043091 0.000026\n0.000020 0.000062 9.208196\nY H O\n2 2 4\ndirect\n0.999998 0.000169 0.999999 Y\n-0.000000 0.999883 0.499999 Y\n0.333330 0.666686 0.249992 H\n0.666672 0.333358 0.749993 H\n0.333320 0.666818 0.116975 O\n0.333345 0.666562 0.383035 O\n0.666675 0.333494 0.883035 O\n0.666659 0.333225 0.616975 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Y",
"H",
"O"
],
"chemical_system": "H-O-Y",
"density": 4.112125992806674,
"density_atomic": 0.08125100634838248,
"volume": 98.46031894913584,
"volume_molar": 7.4117737498273915,
"formula_full": "Y2 H2 O4",
"formula_reduced": "YHO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.8924906125000005,
"spacegroup": 194
},
{
"id": "jvasp-18298",
"created_at": "2022-09-04T14:38:06.696006Z",
"updated_at": "2022-09-04T14:38:06.696034Z",
"structure_string": "Ba2 In4 Ir2\n1.0\n4.410352 -0.000000 -0.000000\n-2.205176 5.862457 0.000000\n-0.000000 0.000000 8.235899\nBa In Ir\n2 4 2\ndirect\n0.944848 0.889700 0.250000 Ba\n0.055150 0.110301 0.750000 Ba\n0.338427 0.676856 0.554379 In\n0.661572 0.323144 0.445622 In\n0.338427 0.676856 0.945622 In\n0.661572 0.323144 0.054379 In\n0.779282 0.558565 0.750000 Ir\n0.220717 0.441435 0.250000 Ir\n",
"nsites": 8,
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"elements": [
"Ba",
"In",
"Ir"
],
"chemical_system": "Ba-In-Ir",
"density": 8.72101006464887,
"density_atomic": 0.03756869000811309,
"volume": 212.94327798686544,
"volume_molar": 16.029679924158913,
"formula_full": "Ba2 In4 Ir2",
"formula_reduced": "BaIn2Ir",
"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-46665",
"created_at": "2022-09-04T14:38:06.697603Z",
"updated_at": "2022-09-04T14:38:06.697622Z",
"structure_string": "Li8 Mn2 F14\n1.0\n6.130670 4.362614 -0.112359\n-6.130670 4.362614 0.112359\n-1.211712 0.000000 5.204478\nLi Mn F\n8 2 14\ndirect\n0.250135 0.944278 0.849021 Li\n0.055721 0.749864 0.349021 Li\n0.310540 0.579183 0.771160 Li\n0.420816 0.689459 0.271160 Li\n0.579184 0.310540 0.728841 Li\n0.689459 0.420816 0.228841 Li\n0.944279 0.250135 0.650980 Li\n0.749864 0.055721 0.150980 Li\n0.764917 0.764916 0.750000 Mn\n0.235083 0.235082 0.250000 Mn\n0.604192 0.212341 0.066759 F\n0.787658 0.395807 0.566759 F\n0.843000 0.666774 0.084252 F\n0.333225 0.156999 0.584252 F\n0.450863 0.450863 0.250000 F\n0.549136 0.549136 0.750000 F\n0.184346 0.984860 0.153546 F\n0.156999 0.333225 0.915748 F\n0.212341 0.604191 0.433242 F\n0.395808 0.787658 0.933242 F\n0.815654 0.015139 0.846454 F\n0.015140 0.815653 0.653546 F\n0.666774 0.843000 0.415748 F\n0.984860 0.184345 0.346454 F\n",
"nsites": 24,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.5840805452280207,
"density_atomic": 0.08657777849291624,
"volume": 277.20738990737294,
"volume_molar": 6.95575800722668,
"formula_full": "Li8 Mn2 F14",
"formula_reduced": "Li4MnF7",
"formula_anonymous": "AB4C7",
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"spacegroup": 15
},
{
"id": "jvasp-77411",
"created_at": "2022-09-04T14:38:06.700806Z",
"updated_at": "2022-09-04T14:38:06.700827Z",
"structure_string": "Hf1 Mg1 Hg2\n1.0\n-11.225415 2.499006 -2.400135\n-8.086163 1.601601 1.152019\n-7.160912 4.218607 -0.450563\nHf Mg Hg\n1 1 2\ndirect\n0.500000 -0.000001 0.000001 Hf\n0.000000 0.000000 0.000000 Mg\n0.743800 0.004083 0.004086 Hg\n0.256201 -0.004085 -0.004084 Hg\n",
"nsites": 4,
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"elements": [
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"Mg",
"Hg"
],
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"density": 11.490606963205707,
"density_atomic": 0.04582842175532051,
"volume": 87.2820805690437,
"volume_molar": 13.14062437531105,
"formula_full": "Hf1 Mg1 Hg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-29489",
"created_at": "2022-09-04T14:38:06.714849Z",
"updated_at": "2022-09-04T14:38:06.714877Z",
"structure_string": "Al8 H24 O24\n1.0\n5.075468 0.000000 -0.027961\n0.000000 8.726173 0.000000\n-0.009479 0.000000 9.323782\nAl H O\n8 24 24\ndirect\n0.463619 0.832864 0.503582 Al\n0.029212 0.334991 0.496389 Al\n0.963619 0.667136 0.003583 Al\n0.529212 0.165009 0.996389 Al\n0.036381 0.332864 0.996417 Al\n0.970788 0.665009 0.503611 Al\n0.470788 0.834990 0.003611 Al\n0.536381 0.167136 0.496418 Al\n0.825726 0.204360 0.710052 H\n0.355928 0.598092 0.153338 H\n0.046042 0.505530 0.289396 H\n0.546042 0.994469 0.789396 H\n0.455752 0.419053 0.615151 H\n0.544248 0.580947 0.384849 H\n0.325726 0.295640 0.210052 H\n0.644072 0.401908 0.846662 H\n0.674274 0.704360 0.789948 H\n0.453958 0.005531 0.210604 H\n0.812669 0.958464 0.371010 H\n0.735735 0.765943 0.215647 H\n0.955753 0.080947 0.115151 H\n0.855928 0.901908 0.653338 H\n0.235734 0.734056 0.715647 H\n0.687331 0.458465 0.128990 H\n0.144072 0.098092 0.346662 H\n0.264265 0.234056 0.784353 H\n0.044247 0.919052 0.884848 H\n0.312669 0.541535 0.871010 H\n0.174274 0.795640 0.289948 H\n0.764266 0.265944 0.284353 H\n0.187331 0.041535 0.628990 H\n0.953958 0.494469 0.710604 H\n0.142026 0.827290 0.390556 O\n0.354098 0.323773 0.603988 O\n0.371881 0.012381 0.611861 O\n0.857974 0.172709 0.609444 O\n0.642026 0.672709 0.890556 O\n0.275150 0.696033 0.618223 O\n0.775371 0.807575 0.618094 O\n0.724850 0.303967 0.381777 O\n0.724629 0.307575 0.881906 O\n0.645903 0.676226 0.396012 O\n0.128119 0.512381 0.888139 O\n0.127459 0.510351 0.386220 O\n0.871881 0.487618 0.111861 O\n0.224850 0.196033 0.881777 O\n0.224629 0.192425 0.381906 O\n0.775150 0.803966 0.118223 O\n0.275371 0.692425 0.118094 O\n0.627459 0.989648 0.886220 O\n0.372541 0.010352 0.113779 O\n0.628119 0.987618 0.388139 O\n0.145902 0.823773 0.896012 O\n0.872541 0.489648 0.613779 O\n0.854098 0.176226 0.103988 O\n0.357974 0.327291 0.109444 O\n",
"nsites": 56,
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"elements": [
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],
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"density_atomic": 0.1356120983476387,
"volume": 412.9425079497347,
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"formula_full": "Al8 H24 O24",
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"formula_anonymous": "AB3C3",
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"spacegroup": 14
},
{
"id": "jvasp-47210",
"created_at": "2022-09-04T14:38:06.726012Z",
"updated_at": "2022-09-04T14:38:06.726044Z",
"structure_string": "Ba1 Ca1 I4\n1.0\n4.814993 0.024226 0.047645\n-0.044148 7.381088 0.010020\n-0.082511 0.007873 7.858230\nBa Ca I\n1 1 4\ndirect\n0.514447 0.003099 0.505477 Ba\n0.014616 0.502971 0.005558 Ca\n0.014209 0.726690 0.669134 I\n0.014687 0.279833 0.342349 I\n0.515040 0.742141 0.140433 I\n0.514086 0.263774 0.870784 I\n",
"nsites": 6,
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"density_atomic": 0.02148092261489404,
"volume": 279.3176116113296,
"volume_molar": 28.034832897840623,
"formula_full": "Ba1 Ca1 I4",
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"formula_anonymous": "ABC4",
"energy_above_hull": 0.0067916666666666,
"spacegroup": 10
},
{
"id": "jvasp-43070",
"created_at": "2022-09-04T14:38:06.733052Z",
"updated_at": "2022-09-04T14:38:06.733076Z",
"structure_string": "Li4 Mn2 F8\n1.0\n2.933193 0.000000 0.000000\n-1.466596 4.748175 0.000000\n0.000000 -0.000000 9.733823\nLi Mn F\n4 2 8\ndirect\n0.374542 0.749087 0.438113 Li\n0.374542 0.749087 0.061887 Li\n0.625457 0.250914 0.561887 Li\n0.625457 0.250914 0.938113 Li\n0.119499 0.238999 0.250000 Mn\n0.880499 0.761002 0.750000 Mn\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.458215 0.916436 0.250000 F\n0.276855 0.553713 0.617227 F\n0.276855 0.553713 0.882772 F\n0.541783 0.083565 0.750000 F\n0.723143 0.446288 0.117227 F\n0.723143 0.446288 0.382772 F\n",
"nsites": 14,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.547625883098554,
"density_atomic": 0.10327072690967751,
"volume": 135.56600615627175,
"volume_molar": 5.831411223886393,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.4199054816256155,
"spacegroup": 63
}
]
}