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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4447",
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"results": [
{
"id": "jvasp-5812",
"created_at": "2022-09-04T14:38:04.461806Z",
"updated_at": "2022-09-04T14:38:04.461827Z",
"structure_string": "Ga2 Pd1 Br8\n1.0\n7.116660 -0.009915 0.453188\n0.258448 6.633327 3.246533\n-0.014347 0.141189 7.388346\nGa Pd Br\n2 1 8\ndirect\n0.665727 0.214481 0.214482 Ga\n0.334273 0.785519 0.785518 Ga\n0.000000 0.000000 0.000000 Pd\n0.145648 0.105161 0.655428 Br\n0.145648 0.655428 0.105161 Br\n0.854352 0.894839 0.344573 Br\n0.306650 0.605665 0.605665 Br\n0.854352 0.344572 0.894840 Br\n0.361722 0.160904 0.160904 Br\n0.638278 0.839096 0.839096 Br\n0.693350 0.394335 0.394335 Br\n",
"nsites": 11,
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"elements": [
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],
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"density": 4.252724331464184,
"density_atomic": 0.031828740999352755,
"volume": 345.59959503970606,
"volume_molar": 18.920449162982795,
"formula_full": "Ga2 Pd1 Br8",
"formula_reduced": "Ga2PdBr8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.0,
"spacegroup": 12
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{
"id": "jvasp-109176",
"created_at": "2022-09-04T14:38:16.865526Z",
"updated_at": "2022-09-04T14:38:16.865546Z",
"structure_string": "K2 Th1 F6\n1.0\n5.533967 -0.005998 -4.698516\n-0.539057 3.951614 -6.065892\n-0.014812 0.005998 7.259520\nK Th F\n2 1 6\ndirect\n0.670311 0.670311 -0.000001 K\n0.329688 0.329688 -0.000001 K\n0.000000 0.000000 0.000000 Th\n0.792035 0.499999 0.292034 F\n0.373165 0.144143 0.229021 F\n0.084879 0.855856 0.229021 F\n0.207965 0.500000 0.707965 F\n0.915121 0.144143 0.770978 F\n0.626835 0.855856 0.770977 F\n",
"nsites": 9,
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"elements": [
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"F"
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"density": 4.439685070357057,
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"volume": 158.66943395298645,
"volume_molar": 10.616996284160084,
"formula_full": "K2 Th1 F6",
"formula_reduced": "K2ThF6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 71
},
{
"id": "jvasp-12538",
"created_at": "2022-09-04T14:38:09.017438Z",
"updated_at": "2022-09-04T14:38:09.017465Z",
"structure_string": "In2 Pb4 I10\n1.0\n7.969657 -0.000000 -4.041905\n-2.049899 7.701516 -4.041905\n-0.014835 -0.019301 9.848817\nIn Pb I\n2 4 10\ndirect\n0.250000 0.250000 0.500000 In\n0.750000 0.750000 0.500001 In\n0.160185 0.660185 0.000001 Pb\n0.839815 0.339815 0.000001 Pb\n0.660185 0.839815 0.000001 Pb\n0.339815 0.160185 0.000000 Pb\n0.797894 0.297894 0.284996 I\n0.202106 0.702107 0.715006 I\n0.487102 0.987102 0.284996 I\n0.512898 0.012899 0.715005 I\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.000001 I\n0.702106 0.512899 0.715006 I\n0.297893 0.487102 0.284996 I\n0.012898 0.202107 0.715005 I\n0.987102 0.797894 0.284996 I\n",
"nsites": 16,
"nelements": 3,
"elements": [
"In",
"Pb",
"I"
],
"chemical_system": "I-In-Pb",
"density": 6.406628135195295,
"density_atomic": 0.026522491165975548,
"volume": 603.2615827779272,
"volume_molar": 22.705788541181683,
"formula_full": "In2 Pb4 I10",
"formula_reduced": "InPb2I5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 0.0,
"spacegroup": 140
},
{
"id": "jvasp-38055",
"created_at": "2022-09-04T14:38:06.220401Z",
"updated_at": "2022-09-04T14:38:06.220423Z",
"structure_string": "Rb2 S1 Br1 Cl6\n1.0\n-0.000000 5.246253 5.246253\n5.246253 0.000000 5.246253\n5.246253 5.246253 -0.000000\nRb S Br Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n0.224325 0.775674 0.775674 Cl\n0.224325 0.775674 0.224325 Cl\n0.775674 0.224325 0.775674 Cl\n0.775674 0.775674 0.224325 Cl\n0.224325 0.224325 0.775674 Cl\n0.775674 0.224325 0.224325 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"S",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Rb-S",
"density": 2.8498533462685978,
"density_atomic": 0.03462759366202714,
"volume": 288.7870320300677,
"volume_molar": 17.391161565476963,
"formula_full": "Rb2 S1 Br1 Cl6",
"formula_reduced": "Rb2SBrCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-17967",
"created_at": "2022-09-04T14:38:14.099778Z",
"updated_at": "2022-09-04T14:38:14.099805Z",
"structure_string": "Sr2 Pb2\n1.0\n4.669600 -0.000000 0.000000\n0.000000 4.683063 -1.921472\n-0.000000 -0.016458 6.627468\nSr Pb\n2 2\ndirect\n0.250000 0.867064 0.734131 Sr\n0.750000 0.132935 0.265870 Sr\n0.250000 0.586034 0.172069 Pb\n0.750000 0.413965 0.827931 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Pb"
],
"chemical_system": "Pb-Sr",
"density": 6.762720601556639,
"density_atomic": 0.027627742620717734,
"volume": 144.78200607676303,
"volume_molar": 21.79744050273606,
"formula_full": "Sr2 Pb2",
"formula_reduced": "SrPb",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-55673",
"created_at": "2022-09-04T14:38:10.120203Z",
"updated_at": "2022-09-04T14:38:10.120214Z",
"structure_string": "Na6 In2 Cl12\n1.0\n3.438068 -5.954909 0.000000\n3.438068 5.954909 0.000000\n-0.000000 0.000000 12.414931\nNa In Cl\n6 2 12\ndirect\n0.333333 0.666667 0.038671 Na\n0.333333 0.666667 0.461329 Na\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.250000 Na\n0.666667 0.333333 0.961329 Na\n0.666667 0.333333 0.538671 Na\n0.333333 0.666667 0.750000 In\n0.666667 0.333333 0.250000 In\n0.955862 0.640397 0.372577 Cl\n0.359603 0.315466 0.372577 Cl\n0.044138 0.684534 0.872577 Cl\n0.315466 0.359603 0.872577 Cl\n0.640397 0.955862 0.872577 Cl\n0.955862 0.315466 0.127422 Cl\n0.640397 0.684534 0.627422 Cl\n0.684534 0.640397 0.127422 Cl\n0.044138 0.359603 0.627422 Cl\n0.359603 0.044138 0.127422 Cl\n0.315466 0.955862 0.627422 Cl\n0.684534 0.044138 0.372577 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"In",
"Cl"
],
"chemical_system": "Cl-In-Na",
"density": 2.5903843127756887,
"density_atomic": 0.03934287549491477,
"volume": 508.3512516156854,
"volume_molar": 15.306813963759176,
"formula_full": "Na6 In2 Cl12",
"formula_reduced": "Na3InCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 163
},
{
"id": "jvasp-106353",
"created_at": "2022-09-04T14:38:17.336133Z",
"updated_at": "2022-09-04T14:38:17.336163Z",
"structure_string": "Mg2 Ag1 Pd1\n1.0\n3.224758 0.000000 -0.000000\n-0.000000 3.224758 0.000000\n-0.000000 0.000000 6.581435\nMg Ag Pd\n2 1 1\ndirect\n0.500000 0.500000 0.265784 Mg\n0.500000 0.500000 0.734216 Mg\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Ag",
"Pd"
],
"chemical_system": "Ag-Mg-Pd",
"density": 6.3785484102097385,
"density_atomic": 0.058444700471942085,
"volume": 68.44076482041866,
"volume_molar": 10.303997986765435,
"formula_full": "Mg2 Ag1 Pd1",
"formula_reduced": "Mg2AgPd",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-33830",
"created_at": "2022-09-04T14:38:06.207491Z",
"updated_at": "2022-09-04T14:38:06.207508Z",
"structure_string": "Lu2 Br6\n1.0\n9.573194 -0.000000 0.000000\n-4.786597 8.290631 0.000000\n-0.000000 -0.000000 3.647041\nLu Br\n2 6\ndirect\n0.333333 0.666666 0.750001 Lu\n0.666668 0.333333 0.250000 Lu\n0.208396 0.416794 0.250000 Br\n0.583205 0.791603 0.250000 Br\n0.208397 0.791603 0.250000 Br\n0.791603 0.583207 0.750001 Br\n0.416793 0.208397 0.750001 Br\n0.791603 0.208397 0.750001 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Lu",
"Br"
],
"chemical_system": "Br-Lu",
"density": 4.757798489548224,
"density_atomic": 0.027637890726732114,
"volume": 289.45768977450166,
"volume_molar": 21.789436898580774,
"formula_full": "Lu2 Br6",
"formula_reduced": "LuBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-109782",
"created_at": "2022-09-04T14:38:17.338501Z",
"updated_at": "2022-09-04T14:38:17.338533Z",
"structure_string": "Ca2 Ga7 Au1\n1.0\n4.255480 0.000000 0.000000\n0.000000 4.255480 0.000000\n0.000000 0.000000 11.255325\nCa Ga Au\n2 7 1\ndirect\n0.000000 0.000000 0.002316 Ca\n0.500000 0.500000 0.499692 Ca\n-0.000000 0.500000 0.252400 Ga\n0.500000 0.000000 0.747876 Ga\n0.500000 0.000000 0.252400 Ga\n-0.000000 0.500000 0.747876 Ga\n0.000000 0.000000 0.610864 Ga\n0.000000 0.000000 0.390571 Ga\n0.500000 0.500000 0.886009 Ga\n0.500000 0.500000 0.109993 Au\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"Au"
],
"chemical_system": "Au-Ca-Ga",
"density": 6.233896475917769,
"density_atomic": 0.049061955320447104,
"volume": 203.8239188529119,
"volume_molar": 12.274563295870534,
"formula_full": "Ca2 Ga7 Au1",
"formula_reduced": "Ca2Ga7Au",
"formula_anonymous": "AB2C7",
"energy_above_hull": 0.0,
"spacegroup": 99
},
{
"id": "jvasp-33803",
"created_at": "2022-09-04T14:38:05.666077Z",
"updated_at": "2022-09-04T14:38:05.666101Z",
"structure_string": "Pr2 I6\n1.0\n10.494767 -0.000000 -0.000000\n-5.247381 9.088733 0.000000\n-0.000000 -0.000000 4.170679\nPr I\n2 6\ndirect\n0.333333 0.666667 0.749999 Pr\n0.666667 0.333333 0.249998 Pr\n0.202576 0.405152 0.249998 I\n0.594848 0.797422 0.249998 I\n0.202575 0.797422 0.249998 I\n0.797424 0.594847 0.749999 I\n0.405153 0.202576 0.749999 I\n0.797425 0.202576 0.749999 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"I"
],
"chemical_system": "I-Pr",
"density": 4.354630387594192,
"density_atomic": 0.020109768697550753,
"volume": 397.8166094458536,
"volume_molar": 29.94634523436095,
"formula_full": "Pr2 I6",
"formula_reduced": "PrI3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-16435",
"created_at": "2022-09-04T14:38:17.347472Z",
"updated_at": "2022-09-04T14:38:17.347491Z",
"structure_string": "Pr1 Mg2 Ag1\n1.0\n4.387606 0.000000 2.533186\n1.462535 4.136675 2.533186\n0.000000 -0.000000 5.066372\nPr Mg Ag\n1 2 1\ndirect\n0.500001 0.500001 0.500000 Pr\n0.750001 0.750001 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"density": 5.370235110350634,
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"volume": 91.95515869077192,
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"formula_full": "Pr1 Mg2 Ag1",
"formula_reduced": "PrMg2Ag",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-55675",
"created_at": "2022-09-04T14:38:10.082494Z",
"updated_at": "2022-09-04T14:38:10.082517Z",
"structure_string": "Ba4 Zn4 Cl16\n1.0\n6.540304 -0.000000 0.000000\n0.000000 6.765391 0.000000\n0.000000 0.000000 15.440093\nBa Zn Cl\n4 4 16\ndirect\n0.500000 0.750000 0.629433 Ba\n0.000000 0.250000 0.870567 Ba\n0.500000 0.250000 0.370567 Ba\n0.000000 0.750000 0.129433 Ba\n0.000000 0.750000 0.388880 Zn\n0.500000 0.250000 0.111120 Zn\n0.000000 0.250000 0.611120 Zn\n0.500000 0.750000 0.888880 Zn\n0.743193 0.595157 0.462367 Cl\n0.243194 0.404843 0.037632 Cl\n0.243194 0.904843 0.962367 Cl\n0.743193 0.095157 0.537632 Cl\n0.256806 0.404843 0.537632 Cl\n0.756806 0.595157 0.962367 Cl\n0.862438 0.987125 0.298549 Cl\n0.137562 0.012875 0.701451 Cl\n0.637561 0.487125 0.201451 Cl\n0.137562 0.512875 0.298549 Cl\n0.256806 0.904843 0.462367 Cl\n0.637561 0.987125 0.798549 Cl\n0.362438 0.512875 0.798549 Cl\n0.862438 0.487125 0.701451 Cl\n0.362438 0.012875 0.201451 Cl\n0.756806 0.095157 0.037632 Cl\n",
"nsites": 24,
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"elements": [
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"Zn",
"Cl"
],
"chemical_system": "Ba-Cl-Zn",
"density": 3.3497937939509654,
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"volume": 683.1888164006452,
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"formula_full": "Ba4 Zn4 Cl16",
"formula_reduced": "BaZnCl4",
"formula_anonymous": "ABC4",
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"spacegroup": 60
}
]
}