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{
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"results": [
{
"id": "jvasp-111255",
"created_at": "2022-09-04T14:38:43.745912Z",
"updated_at": "2022-09-04T14:38:43.745939Z",
"structure_string": "Ca1 F3\n1.0\n3.360631 -0.089440 -2.371002\n-0.952845 3.223961 -2.371002\n0.068704 0.089440 4.112271\nCa F\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n0.500001 0.500000 0.000001 F\n",
"nsites": 4,
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"elements": [
"Ca",
"F"
],
"chemical_system": "Ca-F",
"density": 3.530416834523171,
"density_atomic": 0.08760673398531327,
"volume": 45.65859059042853,
"volume_molar": 6.874061485969303,
"formula_full": "Ca1 F3",
"formula_reduced": "CaF3",
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"spacegroup": 139
},
{
"id": "jvasp-118826",
"created_at": "2022-09-04T14:38:47.810938Z",
"updated_at": "2022-09-04T14:38:47.810968Z",
"structure_string": "As2 C1\n1.0\n4.679008 0.734917 0.247761\n-3.763008 -5.393157 -0.346142\n-0.645286 -1.028471 -2.740653\nAs C\n2 1\ndirect\n0.560303 0.913060 0.494620 As\n0.453146 0.359605 0.993854 As\n0.904435 0.085155 -0.005699 C\n",
"nsites": 3,
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"elements": [
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"C"
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"density": 4.46637416352883,
"density_atomic": 0.04985446858350576,
"volume": 60.17514748903659,
"volume_molar": 12.079440281091296,
"formula_full": "As2 C1",
"formula_reduced": "As2C",
"formula_anonymous": "AB2",
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"spacegroup": 44
},
{
"id": "jvasp-110741",
"created_at": "2022-09-04T14:38:37.207583Z",
"updated_at": "2022-09-04T14:38:37.207593Z",
"structure_string": "Ac3 Zr1\n1.0\n4.842791 -0.011341 -4.338294\n-0.973961 4.743854 -4.338294\n0.009272 0.011341 6.501794\nAc Zr\n3 1\ndirect\n0.750000 0.250000 0.500000 Ac\n0.250000 0.749999 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 Zr\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ac",
"Zr"
],
"chemical_system": "Ac-Zr",
"density": 8.561587791227035,
"density_atomic": 0.026706803635051186,
"volume": 149.77456885743615,
"volume_molar": 22.54908839819482,
"formula_full": "Ac3 Zr1",
"formula_reduced": "Ac3Zr",
"formula_anonymous": "AB3",
"energy_above_hull": 1.692643625,
"spacegroup": 139
},
{
"id": "jvasp-117170",
"created_at": "2022-09-04T14:38:48.797715Z",
"updated_at": "2022-09-04T14:38:48.797724Z",
"structure_string": "Yb1 Mn28\n1.0\n7.038345 -0.000000 -2.488431\n-3.519172 6.095385 -2.488431\n-0.000000 -0.000000 7.465292\nYb Mn\n1 28\ndirect\n0.000000 0.000000 0.000000 Yb\n0.623662 0.623663 0.822000 Mn\n0.198337 0.000000 0.376337 Mn\n0.000000 0.198338 0.376338 Mn\n0.801663 0.801663 0.178000 Mn\n0.801662 0.178000 0.801662 Mn\n0.000000 0.376338 0.198338 Mn\n0.198338 0.376338 0.000000 Mn\n0.376337 0.000000 0.198337 Mn\n0.178000 0.801663 0.801663 Mn\n0.376337 0.198338 0.000000 Mn\n0.606493 0.286959 0.606493 Mn\n0.286959 0.606494 0.606494 Mn\n0.822000 0.623663 0.623663 Mn\n0.606493 0.606494 0.286959 Mn\n0.000000 0.680466 0.393507 Mn\n0.319535 0.319535 0.713041 Mn\n0.319535 0.713042 0.319535 Mn\n0.000000 0.393507 0.680465 Mn\n0.680465 0.393507 0.000000 Mn\n0.393506 0.000000 0.680465 Mn\n0.713041 0.319535 0.319535 Mn\n0.393507 0.680466 0.000000 Mn\n0.376585 0.376586 0.376585 Mn\n0.000000 0.000000 0.623414 Mn\n0.000000 0.623415 0.000000 Mn\n0.623414 0.000000 -0.000000 Mn\n0.680465 0.000000 0.393506 Mn\n0.623663 0.822001 0.623663 Mn\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Yb",
"Mn"
],
"chemical_system": "Mn-Yb",
"density": 8.872746840113457,
"density_atomic": 0.09054813412463526,
"volume": 320.27164646024465,
"volume_molar": 6.650761849726031,
"formula_full": "Yb1 Mn28",
"formula_reduced": "YbMn28",
"formula_anonymous": "AB28",
"energy_above_hull": 5.224571153745541,
"spacegroup": 217
},
{
"id": "jvasp-118749",
"created_at": "2022-09-04T14:38:47.285890Z",
"updated_at": "2022-09-04T14:38:47.285918Z",
"structure_string": "Mo1 Br2\n1.0\n4.906902 -0.386595 -0.037976\n4.243017 -5.217706 -0.663394\n-1.159050 -0.550283 -3.001883\nMo Br\n1 2\ndirect\n0.083711 0.858568 0.035542 Mo\n0.752181 0.280115 0.370851 Br\n0.752273 0.768870 0.368655 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mo",
"Br"
],
"chemical_system": "Br-Mo",
"density": 6.052821971726439,
"density_atomic": 0.04275804219961136,
"volume": 70.16223956173718,
"volume_molar": 14.0842294225874,
"formula_full": "Mo1 Br2",
"formula_reduced": "MoBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.760468036666667,
"spacegroup": 44
},
{
"id": "jvasp-111045",
"created_at": "2022-09-04T14:38:37.188628Z",
"updated_at": "2022-09-04T14:38:37.188655Z",
"structure_string": "Hg1 Pb2\n1.0\n3.559696 0.081742 0.176080\n1.722057 3.116511 0.176080\n-0.440994 -0.267035 8.122066\nHg Pb\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.667474 0.667472 0.674084 Pb\n0.332529 0.332528 0.325916 Pb\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Hg",
"Pb"
],
"chemical_system": "Hg-Pb",
"density": 11.437879063730833,
"density_atomic": 0.033600798911257605,
"volume": 89.28359137897999,
"volume_molar": 17.92261182808467,
"formula_full": "Hg1 Pb2",
"formula_reduced": "HgPb2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1829393444444444,
"spacegroup": 164
},
{
"id": "jvasp-110802",
"created_at": "2022-09-04T14:38:37.184544Z",
"updated_at": "2022-09-04T14:38:37.184569Z",
"structure_string": "Hg6 Pd2\n1.0\n5.980484 -0.000000 0.000000\n-2.990242 5.179251 0.000000\n0.000000 0.000000 5.371174\nHg Pd\n6 2\ndirect\n0.830946 0.169054 0.749999 Hg\n0.338107 0.169054 0.749999 Hg\n0.830946 0.661893 0.749999 Hg\n0.169054 0.830946 0.250000 Hg\n0.661893 0.830946 0.250000 Hg\n0.169054 0.338107 0.250000 Hg\n0.666666 0.333333 0.250000 Pd\n0.333333 0.666667 0.749999 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"Pd"
],
"chemical_system": "Hg-Pd",
"density": 14.136971097659732,
"density_atomic": 0.048085869554542936,
"volume": 166.36904092845288,
"volume_molar": 12.523722282216804,
"formula_full": "Hg6 Pd2",
"formula_reduced": "Hg3Pd",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-16837",
"created_at": "2022-09-04T14:38:31.422082Z",
"updated_at": "2022-09-04T14:38:31.422110Z",
"structure_string": "Y2 Si4\n1.0\n3.793584 0.000000 -1.093554\n-0.315232 3.780463 -1.093554\n0.261035 0.283707 8.032364\nY Si\n2 4\ndirect\n0.875000 0.625000 0.250001 Y\n0.125001 0.375000 0.750000 Y\n0.706061 0.956060 0.912122 Si\n0.456060 0.206060 0.412121 Si\n0.543941 0.793940 0.587880 Si\n0.293940 0.043940 0.087879 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Y",
"Si"
],
"chemical_system": "Si-Y",
"density": 4.098776526369708,
"density_atomic": 0.05104207017338526,
"volume": 117.55009112323515,
"volume_molar": 11.79838658491581,
"formula_full": "Y2 Si4",
"formula_reduced": "YSi2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.543844216666667,
"spacegroup": 141
},
{
"id": "jvasp-110891",
"created_at": "2022-09-04T14:38:37.180745Z",
"updated_at": "2022-09-04T14:38:37.180777Z",
"structure_string": "Yb3 Cd1\n1.0\n4.785988 -0.000000 2.763192\n1.595329 4.512273 2.763192\n-0.000000 -0.000000 5.526383\nYb Cd\n3 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750001 0.749999 0.749999 Yb\n0.500000 0.500000 0.499999 Yb\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Yb",
"Cd"
],
"chemical_system": "Cd-Yb",
"density": 8.786902723465241,
"density_atomic": 0.03351598896232911,
"volume": 119.3460233113178,
"volume_molar": 17.967963788174924,
"formula_full": "Yb3 Cd1",
"formula_reduced": "Yb3Cd",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-118751",
"created_at": "2022-09-04T14:38:47.290352Z",
"updated_at": "2022-09-04T14:38:47.290371Z",
"structure_string": "Mo2 Br2\n1.0\n4.595087 -0.390095 0.096238\n-1.709396 -3.138946 0.012800\n-0.443052 3.233339 -7.222891\nMo Br\n2 2\ndirect\n0.877457 -0.037729 0.844405 Mo\n0.533235 0.284844 0.844240 Mo\n0.051760 0.815824 0.537695 Br\n0.358949 0.431350 0.150960 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mo",
"Br"
],
"chemical_system": "Br-Mo",
"density": 5.400143485672216,
"density_atomic": 0.036987812158678704,
"volume": 108.14373077379902,
"volume_molar": 16.281419225784035,
"formula_full": "Mo2 Br2",
"formula_reduced": "MoBr",
"formula_anonymous": "AB",
"energy_above_hull": 2.0129900025,
"spacegroup": 12
},
{
"id": "jvasp-30486",
"created_at": "2022-09-04T14:38:37.180474Z",
"updated_at": "2022-09-04T14:38:37.180505Z",
"structure_string": "Mg2 Zn2\n1.0\n3.121954 0.000000 0.000000\n0.000000 4.878179 0.000000\n0.000000 0.000000 4.659218\nMg Zn\n2 2\ndirect\n0.499997 0.535866 0.000000 Mg\n0.499997 0.130803 0.499998 Mg\n0.000000 0.022129 0.000000 Zn\n0.000000 0.644537 0.499998 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 4.1989630275308585,
"density_atomic": 0.05637190718631461,
"volume": 70.9573296283841,
"volume_molar": 10.682875674396188,
"formula_full": "Mg2 Zn2",
"formula_reduced": "MgZn",
"formula_anonymous": "AB",
"energy_above_hull": 0.5123408823529412,
"spacegroup": 51
},
{
"id": "jvasp-110800",
"created_at": "2022-09-04T14:38:37.096497Z",
"updated_at": "2022-09-04T14:38:37.096516Z",
"structure_string": "Hg3 Cl1\n1.0\n4.572475 -0.000000 2.639920\n1.524158 4.310971 2.639920\n-0.000000 -0.000000 5.279839\nHg Cl\n3 1\ndirect\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750001 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
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"elements": [
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg",
"density": 10.167013956082425,
"density_atomic": 0.038433759719013055,
"volume": 104.07516800968116,
"volume_molar": 15.668882784373729,
"formula_full": "Hg3 Cl1",
"formula_reduced": "Hg3Cl",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}