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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=3",
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"results": [
{
"id": "jvasp-105667",
"created_at": "2022-09-04T14:35:41.330637Z",
"updated_at": "2022-09-04T14:35:41.330656Z",
"structure_string": "Rb2 Y1 Ag1 Br6\n1.0\n6.823934 0.000000 3.939800\n2.274644 6.433666 3.939800\n-0.000000 -0.000000 7.879600\nRb Y Ag Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.748186 0.251814 0.251814 Br\n0.251813 0.251814 0.748187 Br\n0.251813 0.748187 0.748187 Br\n0.251813 0.748187 0.251814 Br\n0.748186 0.251814 0.748187 Br\n0.748185 0.748187 0.251814 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.028906965206048317,
"volume": 345.93738667204195,
"volume_molar": 20.832836366855844,
"formula_full": "Rb2 Y1 Ag1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-65318",
"created_at": "2022-09-04T14:35:41.045616Z",
"updated_at": "2022-09-04T14:35:41.045639Z",
"structure_string": "La1 Be1 Cd4\n1.0\n0.000000 4.148810 4.148810\n4.148810 0.000000 4.148810\n4.148810 4.148810 0.000000\nLa Be Cd\n1 1 4\ndirect\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Be\n0.124160 0.625280 0.625280 Cd\n0.625280 0.625280 0.625280 Cd\n0.625280 0.124160 0.625280 Cd\n0.625280 0.625280 0.124160 Cd\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Be",
"Cd"
],
"chemical_system": "Be-Cd-La",
"density": 6.947542023574452,
"density_atomic": 0.04200980020361743,
"volume": 142.82381660751972,
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"formula_full": "La1 Be1 Cd4",
"formula_reduced": "LaBeCd4",
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"spacegroup": 216
},
{
"id": "jvasp-66606",
"created_at": "2022-09-04T14:35:40.719381Z",
"updated_at": "2022-09-04T14:35:40.719402Z",
"structure_string": "Ba1 Ga1 Br1\n1.0\n-0.000000 3.929240 3.929240\n3.929240 0.000000 3.929240\n3.929240 3.929240 -0.000000\nBa Ga Br\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Br\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Br"
],
"chemical_system": "Ba-Br-Ga",
"density": 3.9274052390511716,
"density_atomic": 0.02472666752786267,
"volume": 121.32649887493007,
"volume_molar": 24.35484180476035,
"formula_full": "Ba1 Ga1 Br1",
"formula_reduced": "BaGaBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-14840",
"created_at": "2022-09-04T14:35:41.480343Z",
"updated_at": "2022-09-04T14:35:41.480364Z",
"structure_string": "Mg2\n1.0\n1.589411 -2.752940 -0.000000\n1.589411 2.752940 0.000000\n0.000000 0.000000 5.170851\nMg\n2\ndirect\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Mg"
],
"chemical_system": "Mg",
"density": 1.7838147012331236,
"density_atomic": 0.04419824408268074,
"volume": 45.250666435043016,
"volume_molar": 13.625294137781822,
"formula_full": "Mg2",
"formula_reduced": "Mg",
"formula_anonymous": "A",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-65633",
"created_at": "2022-09-04T14:35:41.078384Z",
"updated_at": "2022-09-04T14:35:41.078403Z",
"structure_string": "Ba2 Bi1 Cl1\n1.0\n0.000000 4.178392 4.178392\n4.178392 0.000000 4.178392\n4.178392 4.178392 -0.000000\nBa Bi Cl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"Cl"
],
"chemical_system": "Ba-Bi-Cl",
"density": 5.907885164416756,
"density_atomic": 0.027415896487819575,
"volume": 145.90075512493758,
"volume_molar": 21.965872108816637,
"formula_full": "Ba2 Bi1 Cl1",
"formula_reduced": "Ba2BiCl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-61646",
"created_at": "2022-09-04T14:35:41.293429Z",
"updated_at": "2022-09-04T14:35:41.293456Z",
"structure_string": "K3 Al1 F6\n1.0\n0.000000 4.297608 4.297608\n4.297608 -0.000000 4.297608\n4.297608 4.297608 -0.000000\nK Al F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Al\n0.287435 0.712565 0.712565 F\n0.712565 0.287435 0.287435 F\n0.712565 0.287435 0.712565 F\n0.287435 0.712565 0.287435 F\n0.287435 0.287435 0.712565 F\n0.712565 0.712565 0.287435 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Al",
"F"
],
"chemical_system": "Al-F-K",
"density": 2.7015149935959455,
"density_atomic": 0.06299261043748008,
"volume": 158.7487791115588,
"volume_molar": 9.56007493287955,
"formula_full": "K3 Al1 F6",
"formula_reduced": "K3AlF6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-86436",
"created_at": "2022-09-04T14:35:41.216418Z",
"updated_at": "2022-09-04T14:35:41.216451Z",
"structure_string": "Li1 Sb1 F6\n1.0\n4.509030 0.056403 3.028820\n1.643489 4.199223 3.028820\n0.081545 0.056403 5.431247\nLi Sb F\n1 1 6\ndirect\n0.500000 0.499999 0.500001 Li\n0.000000 0.000000 0.000000 Sb\n0.623259 0.891282 0.243011 F\n0.891283 0.243009 0.623259 F\n0.756990 0.376741 0.108717 F\n0.243010 0.623257 0.891285 F\n0.108717 0.756989 0.376742 F\n0.376741 0.108716 0.756991 F\n",
"nsites": 8,
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"elements": [
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"Sb",
"F"
],
"chemical_system": "F-Li-Sb",
"density": 3.9971566651595967,
"density_atomic": 0.07934830218564845,
"volume": 100.82131286543068,
"volume_molar": 7.5895017210452815,
"formula_full": "Li1 Sb1 F6",
"formula_reduced": "LiSbF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 148
},
{
"id": "jvasp-90503",
"created_at": "2022-09-04T14:35:40.965297Z",
"updated_at": "2022-09-04T14:35:40.965320Z",
"structure_string": "Rb2 Ni1 F6\n1.0\n5.145491 -0.000000 2.970751\n1.715164 4.851216 2.970751\n-0.000000 0.000000 5.941502\nRb Ni F\n2 1 6\ndirect\n0.749999 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ni\n0.215650 0.784349 0.784349 F\n0.215650 0.784349 0.215651 F\n0.784348 0.215651 0.784348 F\n0.784348 0.215651 0.215651 F\n0.784348 0.784349 0.215651 F\n0.215651 0.215651 0.784349 F\n",
"nsites": 9,
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"elements": [
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"Ni",
"F"
],
"chemical_system": "F-Ni-Rb",
"density": 3.8472739717938924,
"density_atomic": 0.060683249264948315,
"volume": 148.31110906248975,
"volume_molar": 9.923893056066943,
"formula_full": "Rb2 Ni1 F6",
"formula_reduced": "Rb2NiF6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-94731",
"created_at": "2022-09-04T14:35:41.445406Z",
"updated_at": "2022-09-04T14:35:41.445427Z",
"structure_string": "Li1 Ca1 Mg6\n1.0\n6.708491 0.147425 0.000000\n-3.226572 5.588586 0.000000\n0.000000 0.000000 5.194372\nLi Ca Mg\n1 1 6\ndirect\n0.182400 0.841200 0.250000 Li\n0.147372 0.323686 0.250000 Ca\n0.650698 0.324785 0.250000 Mg\n0.650698 0.825914 0.250000 Mg\n0.345213 0.167908 0.750000 Mg\n0.345213 0.677307 0.750000 Mg\n0.818230 0.159116 0.750000 Mg\n0.860179 0.680091 0.750000 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Ca",
"Mg"
],
"chemical_system": "Ca-Li-Mg",
"density": 1.6237945877234747,
"density_atomic": 0.040565290257045666,
"volume": 197.2129362148593,
"volume_molar": 14.845550769734805,
"formula_full": "Li1 Ca1 Mg6",
"formula_reduced": "LiCaMg6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-97378",
"created_at": "2022-09-04T14:35:41.460458Z",
"updated_at": "2022-09-04T14:35:41.460491Z",
"structure_string": "Rb8 Pd4 I24\n1.0\n7.843872 0.000000 0.000000\n0.000000 12.306037 0.000000\n0.000000 0.000000 14.515626\nRb Pd I\n8 4 24\ndirect\n0.287652 0.007057 0.860461 Rb\n0.787652 0.492943 0.639540 Rb\n0.712348 0.507057 0.139539 Rb\n0.212348 0.992944 0.360461 Rb\n0.712348 0.992944 0.139539 Rb\n0.212348 0.507057 0.360461 Rb\n0.287652 0.492943 0.860461 Rb\n0.787652 0.007057 0.639540 Rb\n0.732724 0.750000 0.398702 Pd\n0.232724 0.750000 0.101298 Pd\n0.267276 0.250000 0.601299 Pd\n0.767276 0.250000 0.898702 Pd\n0.040616 0.250000 0.789568 I\n0.227940 0.531261 0.106261 I\n0.727940 0.968739 0.393739 I\n0.227940 0.968739 0.106261 I\n0.727940 0.531261 0.393739 I\n0.772059 0.468739 0.893739 I\n0.272060 0.031261 0.606261 I\n0.459383 0.750000 0.289568 I\n0.959383 0.750000 0.210432 I\n0.540616 0.250000 0.710432 I\n0.034815 0.750000 0.491618 I\n0.985436 0.250000 0.282738 I\n0.965185 0.250000 0.508382 I\n0.465185 0.250000 0.991618 I\n0.014563 0.750000 0.717263 I\n0.514563 0.750000 0.782738 I\n0.272060 0.468739 0.606261 I\n0.485437 0.250000 0.217262 I\n0.044700 0.750000 0.919285 I\n0.544699 0.750000 0.580715 I\n0.955300 0.250000 0.080715 I\n0.455300 0.250000 0.419285 I\n0.534815 0.750000 0.008382 I\n0.772059 0.031261 0.893739 I\n",
"nsites": 36,
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"elements": [
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"I"
],
"chemical_system": "I-Pd-Rb",
"density": 4.924353202910906,
"density_atomic": 0.02569318927742448,
"volume": 1401.1495268760457,
"volume_molar": 23.438665768485972,
"formula_full": "Rb8 Pd4 I24",
"formula_reduced": "Rb2PdI6",
"formula_anonymous": "AB2C6",
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"spacegroup": 62
},
{
"id": "jvasp-86695",
"created_at": "2022-09-04T14:35:41.048650Z",
"updated_at": "2022-09-04T14:35:41.048673Z",
"structure_string": "Rb2 Hg2 Pd1 Cl8\n1.0\n6.368097 0.039047 1.932409\n2.754388 5.741736 1.932409\n-0.037039 -0.023470 9.834079\nRb Hg Pd Cl\n2 2 1 8\ndirect\n0.397295 0.397295 0.829109 Rb\n0.602705 0.602706 0.170891 Rb\n0.866074 0.866075 0.400908 Hg\n0.133926 0.133926 0.599092 Hg\n0.000000 0.000000 0.000000 Pd\n0.085111 0.085111 0.305976 Cl\n0.106719 0.623961 0.134386 Cl\n0.647880 0.647881 0.503489 Cl\n0.376039 0.893282 0.865614 Cl\n0.352119 0.352120 0.496511 Cl\n0.623961 0.106720 0.134386 Cl\n0.893281 0.376040 0.865614 Cl\n0.914889 0.914890 0.694024 Cl\n",
"nsites": 13,
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],
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"density": 4.449349676303782,
"density_atomic": 0.03620292627704166,
"volume": 359.08699480583266,
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"formula_full": "Rb2 Hg2 Pd1 Cl8",
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"formula_anonymous": "AB2C2D8",
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"spacegroup": 12
},
{
"id": "jvasp-1345",
"created_at": "2022-09-04T14:35:47.816138Z",
"updated_at": "2022-09-04T14:35:47.816162Z",
"structure_string": "Yb1 Te1\n1.0\n3.860649 0.000000 2.228946\n1.286883 3.639854 2.228946\n0.000000 0.000000 4.457893\nYb Te\n1 1\ndirect\n0.500000 0.499999 0.500001 Yb\n0.000000 0.000000 0.000000 Te\n",
"nsites": 2,
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],
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"volume": 62.64319824272521,
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"formula_full": "Yb1 Te1",
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"formula_anonymous": "AB",
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"spacegroup": 225
}
]
}