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"results": [
{
"id": "jvasp-115725",
"created_at": "2022-09-04T14:38:47.666649Z",
"updated_at": "2022-09-04T14:38:47.666680Z",
"structure_string": "Rb1 Sb1 Br1\n1.0\n3.662635 0.000000 0.000000\n0.000000 3.662635 0.000000\n0.000000 0.000000 9.285775\nRb Sb Br\n1 1 1\ndirect\n0.000000 0.000000 0.626500 Rb\n0.000000 0.000000 0.003765 Sb\n0.000000 0.000000 0.291817 Br\n",
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"density": 3.8275859553894294,
"density_atomic": 0.024083290045532994,
"volume": 124.5676979485801,
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{
"id": "jvasp-119291",
"created_at": "2022-09-04T14:38:47.670003Z",
"updated_at": "2022-09-04T14:38:47.670028Z",
"structure_string": "Cd2 Fe4 O8\n1.0\n5.177399 -0.000691 -2.991144\n-1.725061 4.881616 -2.991053\n0.000493 0.000669 5.979305\nCd Fe O\n2 4 8\ndirect\n0.375005 0.125005 0.250001 Cd\n0.624995 0.874996 0.750002 Cd\n-0.000000 0.500000 0.500002 Fe\n0.500001 0.500000 0.000002 Fe\n-0.000000 0.000000 0.500001 Fe\n0.000001 0.500000 0.000001 Fe\n0.186641 0.728841 0.457800 O\n0.228959 0.271159 0.957801 O\n0.228829 0.686641 0.957811 O\n0.228830 0.271020 0.542190 O\n0.771170 0.313360 0.042191 O\n0.771169 0.728981 0.457812 O\n0.813359 0.271160 0.542202 O\n0.771041 0.728842 0.042202 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Cd-Fe-O",
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"spacegroup": 227
},
{
"id": "jvasp-116896",
"created_at": "2022-09-04T14:38:47.671363Z",
"updated_at": "2022-09-04T14:38:47.671395Z",
"structure_string": "Li4 Co3 Sn3 Sb2 O16\n1.0\n6.150753 0.019708 0.050263\n3.101867 5.311363 0.050263\n-0.001884 -0.001086 9.755933\nLi Co Sn Sb O\n4 3 3 2 16\ndirect\n0.661928 0.661928 0.104210 Li\n0.910687 0.910687 0.040577 Li\n0.991008 0.991007 0.501822 Li\n0.334692 0.334691 0.592165 Li\n0.833448 0.833447 0.778538 Co\n0.190208 0.652090 0.288461 Co\n0.652090 0.190207 0.288461 Co\n0.837429 0.341046 0.790654 Sn\n0.170639 0.170639 0.282637 Sn\n0.341047 0.837427 0.790654 Sn\n0.676534 0.676533 0.505818 Sb\n0.344693 0.344693 0.014688 Sb\n0.180816 0.180814 0.898699 O\n0.165442 0.675272 0.905622 O\n0.331728 0.331727 0.393889 O\n0.489879 0.038194 0.144910 O\n0.038194 0.489879 0.144910 O\n0.836969 0.836968 0.404089 O\n0.965343 0.518309 0.651914 O\n0.520208 0.520207 0.655644 O\n0.833677 0.338732 0.408001 O\n-0.001924 -0.001924 0.200454 O\n0.004656 0.004655 0.689176 O\n0.670690 0.670688 0.900836 O\n0.486989 0.486989 0.149803 O\n0.338733 0.833676 0.408001 O\n0.518310 0.965342 0.651914 O\n0.675274 0.165441 0.905622 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Co",
"Sn",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb-Sn",
"density": 5.534112361504955,
"density_atomic": 0.08801718489639222,
"volume": 318.11969484095266,
"volume_molar": 6.842005645930224,
"formula_full": "Li4 Co3 Sn3 Sb2 O16",
"formula_reduced": "Li4Co3Sn3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.4935937857142854,
"spacegroup": 8
},
{
"id": "jvasp-117224",
"created_at": "2022-09-04T14:38:47.672822Z",
"updated_at": "2022-09-04T14:38:47.672859Z",
"structure_string": "Ca2 In4 S8\n1.0\n6.879528 -0.010975 -3.790207\n-2.291503 6.367718 -3.986838\n0.009785 0.010975 7.854520\nCa In S\n2 4 8\ndirect\n-0.000000 -0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.387931 0.637931 0.750000 In\n0.612069 0.362069 0.250000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.251842 0.767500 0.015658 S\n0.251841 0.236183 0.484341 S\n0.253386 0.761940 0.491446 S\n0.770494 0.761941 0.008554 S\n0.748158 0.232500 0.984341 S\n0.748159 0.763817 0.515658 S\n0.746614 0.238061 0.508553 S\n0.229506 0.238060 0.991446 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"In",
"S"
],
"chemical_system": "Ca-In-S",
"density": 3.8363876303890203,
"density_atomic": 0.040636540150051685,
"volume": 344.5175191663603,
"volume_molar": 14.819521390755854,
"formula_full": "Ca2 In4 S8",
"formula_reduced": "Ca(InS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "jvasp-117751",
"created_at": "2022-09-04T14:38:47.673078Z",
"updated_at": "2022-09-04T14:38:47.673102Z",
"structure_string": "Rb1 Bi1 Se2\n1.0\n4.383153 0.000000 -0.000000\n0.000000 4.383153 0.000000\n0.000000 0.000000 7.445351\nRb Bi Se\n1 1 2\ndirect\n0.500000 0.500000 0.541872 Rb\n0.000000 0.000000 0.059959 Bi\n0.000000 0.000000 0.404605 Se\n0.500000 0.500000 0.003564 Se\n",
"nsites": 4,
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"elements": [
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"Bi",
"Se"
],
"chemical_system": "Bi-Rb-Se",
"density": 5.251492232361914,
"density_atomic": 0.027964145520625965,
"volume": 143.04030842099772,
"volume_molar": 21.535221791626544,
"formula_full": "Rb1 Bi1 Se2",
"formula_reduced": "RbBiSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-113568",
"created_at": "2022-09-04T14:38:47.673939Z",
"updated_at": "2022-09-04T14:38:47.673964Z",
"structure_string": "Ca1 V1 S1\n1.0\n3.301992 0.000000 0.000000\n0.000000 3.301992 0.000000\n0.000000 0.000000 7.822762\nCa V S\n1 1 1\ndirect\n0.000000 0.000000 0.328444 Ca\n0.000000 0.000000 0.723632 V\n0.000000 0.000000 -0.005370 S\n",
"nsites": 3,
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"elements": [
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"V",
"S"
],
"chemical_system": "Ca-S-V",
"density": 2.396295169716436,
"density_atomic": 0.035172975036322496,
"volume": 85.29275663778667,
"volume_molar": 17.121499542705855,
"formula_full": "Ca1 V1 S1",
"formula_reduced": "CaVS",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-120318",
"created_at": "2022-09-04T14:38:47.679610Z",
"updated_at": "2022-09-04T14:38:47.679644Z",
"structure_string": "Mg1 Br1\n1.0\n3.637005 0.868648 0.167850\n-1.054260 -3.552944 -0.450561\n0.572731 -1.512125 -4.921911\nMg Br\n1 1\ndirect\n0.127939 0.980666 0.936962 Mg\n0.916999 0.562270 0.563130 Br\n",
"nsites": 2,
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"elements": [
"Mg",
"Br"
],
"chemical_system": "Br-Mg",
"density": 3.035791641817086,
"density_atomic": 0.03508711261286808,
"volume": 57.000985577436964,
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"formula_full": "Mg1 Br1",
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"spacegroup": 160
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{
"id": "jvasp-116984",
"created_at": "2022-09-04T14:38:47.680640Z",
"updated_at": "2022-09-04T14:38:47.680673Z",
"structure_string": "La10 Sb2 Pb6\n1.0\n9.926041 0.000000 0.000000\n-4.963020 8.596204 0.000000\n0.000000 0.000000 7.034899\nLa Sb Pb\n10 2 6\ndirect\n0.264565 -0.000000 0.250000 La\n0.333333 0.666666 0.500000 La\n0.666667 0.333333 -0.000000 La\n0.333333 0.666666 -0.000000 La\n0.264565 0.264565 0.750000 La\n0.666667 0.333333 0.500000 La\n-0.000000 0.735435 0.750000 La\n-0.000000 0.264565 0.250000 La\n0.735435 -0.000000 0.750000 La\n0.735435 0.735435 0.250000 La\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.388515 0.388515 0.250000 Pb\n0.611485 -0.000000 0.250000 Pb\n0.388515 -0.000000 0.750000 Pb\n-0.000000 0.611485 0.250000 Pb\n-0.000000 0.388515 0.750000 Pb\n0.611485 0.611485 0.750000 Pb\n",
"nsites": 18,
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"elements": [
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"Pb"
],
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"density": 7.9554236366301625,
"density_atomic": 0.029986919952802095,
"volume": 600.2617150521326,
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"formula_full": "La10 Sb2 Pb6",
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"spacegroup": 193
},
{
"id": "jvasp-111279",
"created_at": "2022-09-04T14:38:47.689854Z",
"updated_at": "2022-09-04T14:38:47.689870Z",
"structure_string": "Mg2 In6\n1.0\n6.546503 -0.000000 0.000000\n-3.273252 5.669438 0.000000\n0.000000 -0.000000 5.529131\nMg In\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333334 0.666667 0.750000 Mg\n0.167728 0.335455 0.250000 In\n0.167728 0.832273 0.250000 In\n0.664545 0.832273 0.250000 In\n0.335455 0.167728 0.750000 In\n0.832272 0.167728 0.750000 In\n0.832272 0.664545 0.750000 In\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.038983760100408306,
"volume": 205.21365767167777,
"volume_molar": 15.447819154666217,
"formula_full": "Mg2 In6",
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},
{
"id": "jvasp-113253",
"created_at": "2022-09-04T14:38:47.692120Z",
"updated_at": "2022-09-04T14:38:47.692145Z",
"structure_string": "V10 O15 F5\n1.0\n4.647773 0.006977 0.000000\n-0.271666 4.639832 0.000000\n-0.000000 -0.000000 14.553927\nV O F\n10 15 5\ndirect\n0.979367 0.020634 0.199365 V\n0.527232 0.472768 0.299437 V\n0.521558 0.478442 0.899863 V\n0.521558 0.478442 0.100137 V\n0.460587 0.539413 0.500000 V\n0.527232 0.472768 0.700564 V\n0.982727 0.017273 -0.000000 V\n0.998478 0.001523 0.600697 V\n0.998478 0.001523 0.399303 V\n0.979367 0.020634 0.800635 V\n0.695849 0.701800 0.599455 O\n0.191618 0.808381 0.500000 O\n0.704787 0.698941 0.799335 O\n0.704128 0.698855 -0.000000 O\n0.704787 0.698941 0.200665 O\n0.695849 0.701800 0.400545 O\n0.301059 0.295212 0.799335 O\n0.298200 0.304150 0.599455 O\n0.301059 0.295212 0.200665 O\n0.298200 0.304150 0.400545 O\n0.799864 0.200136 0.099825 O\n0.801302 0.198698 0.299235 O\n0.799864 0.200136 0.900175 O\n0.801302 0.198698 0.700765 O\n0.301145 0.295871 -0.000000 O\n0.202943 0.797056 0.700275 F\n0.793285 0.206714 0.500000 F\n0.202943 0.797056 0.299725 F\n0.202607 0.797392 0.100238 F\n0.202607 0.797392 0.899762 F\n",
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"spacegroup": 38
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{
"id": "jvasp-116897",
"created_at": "2022-09-04T14:38:47.694725Z",
"updated_at": "2022-09-04T14:38:47.694748Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.924394 0.000020 -0.000023\n-0.000021 6.358216 0.000738\n0.000047 -0.001065 9.388737\nLi Mn P O\n4 4 4 16\ndirect\n0.018583 0.250012 0.666337 Li\n0.481418 0.249999 0.166337 Li\n0.981415 0.750001 0.333660 Li\n0.518585 0.749989 0.833660 Li\n0.999979 0.500017 0.000010 Mn\n0.499980 0.499978 0.499986 Mn\n0.000013 0.000016 0.999989 Mn\n0.500028 0.999977 0.500014 Mn\n0.478455 0.750004 0.179521 P\n0.021546 0.750005 0.679521 P\n0.521537 0.249997 0.820480 P\n0.978463 0.249995 0.320480 P\n0.151719 0.548530 0.618771 O\n0.348286 0.548531 0.118770 O\n0.651706 0.451471 0.881232 O\n0.848298 0.451469 0.381234 O\n0.651699 0.048520 0.881232 O\n0.848297 0.048521 0.381230 O\n0.789044 0.750002 0.144499 O\n0.583719 0.249999 0.655040 O\n0.210946 0.250001 0.855499 O\n0.289054 0.249998 0.355498 O\n0.083717 0.750002 0.844962 O\n0.416284 0.750000 0.344961 O\n0.348284 0.951480 0.118774 O\n0.916281 0.250000 0.155041 O\n0.710954 0.750000 0.644499 O\n0.151712 0.951481 0.618772 O\n",
"nsites": 28,
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],
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"density_atomic": 0.09524951673502909,
"volume": 293.96474606681846,
"volume_molar": 6.322489568900133,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-117764",
"created_at": "2022-09-04T14:38:47.698552Z",
"updated_at": "2022-09-04T14:38:47.698571Z",
"structure_string": "Rb1 Ca1 Br2\n1.0\n4.298747 0.000000 -0.000000\n0.000000 4.298747 -0.000000\n-0.000000 0.000000 8.276706\nRb Ca Br\n1 1 2\ndirect\n0.500000 0.500000 0.559362 Rb\n0.000000 -0.000000 0.032771 Ca\n0.000000 -0.000000 0.373024 Br\n0.500000 0.500000 0.044843 Br\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.098071649874136,
"density_atomic": 0.026152830018811666,
"volume": 152.9471188059881,
"volume_molar": 23.02672695715259,
"formula_full": "Rb1 Ca1 Br2",
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"formula_anonymous": "ABC2",
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"spacegroup": 99
}
]
}