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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=51",
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"results": [
{
"id": "jvasp-99412",
"created_at": "2022-09-04T14:36:36.151892Z",
"updated_at": "2022-09-04T14:36:36.151916Z",
"structure_string": "K2 Rb1 Tl1 Br6\n1.0\n7.215757 -0.000000 4.166019\n2.405252 6.803081 4.166019\n-0.000000 -0.000000 8.332039\nK Rb Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.766522 0.233478 0.233478 Br\n0.233478 0.233478 0.766522 Br\n0.233478 0.766522 0.766522 Br\n0.233478 0.766522 0.233478 Br\n0.766522 0.233478 0.766522 Br\n0.766522 0.766522 0.233478 Br\n",
"nsites": 10,
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"volume": 409.0146232076398,
"volume_molar": 24.631436338547694,
"formula_full": "K2 Rb1 Tl1 Br6",
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"spacegroup": 225
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{
"id": "jvasp-95437",
"created_at": "2022-09-04T14:36:18.563107Z",
"updated_at": "2022-09-04T14:36:18.563138Z",
"structure_string": "Ba2 Co1 F6\n1.0\n4.015165 -0.000000 -1.006756\n-0.252433 4.007222 -1.006756\n0.011307 0.012041 8.555148\nBa Co F\n2 1 6\ndirect\n0.149693 0.149693 0.299388 Ba\n0.850307 0.850306 0.700611 Ba\n0.500000 0.500000 -0.000000 Co\n0.621987 0.621987 0.243973 F\n0.750000 0.250000 0.500000 F\n0.000000 0.500000 -0.000000 F\n0.499999 0.000000 -0.000000 F\n0.250001 0.750000 0.500000 F\n0.378014 0.378013 0.756026 F\n",
"nsites": 9,
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"F"
],
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"volume": 137.74675045039973,
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"formula_full": "Ba2 Co1 F6",
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"spacegroup": 139
},
{
"id": "jvasp-3762",
"created_at": "2022-09-04T14:35:42.651640Z",
"updated_at": "2022-09-04T14:35:42.651664Z",
"structure_string": "K2 Pd1 Br4\n1.0\n7.373936 0.000000 0.000000\n0.000000 7.373936 0.000000\n0.000000 0.000000 4.230938\nK Pd Br\n2 1 4\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pd\n0.762620 0.762620 0.000000 Br\n0.237381 0.237381 0.000000 Br\n0.237381 0.762620 0.000000 Br\n0.762620 0.237381 0.000000 Br\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Pd",
"Br"
],
"chemical_system": "Br-K-Pd",
"density": 3.6395243461177924,
"density_atomic": 0.03042724636118296,
"volume": 230.05696660510597,
"volume_molar": 19.791934795922394,
"formula_full": "K2 Pd1 Br4",
"formula_reduced": "K2PdBr4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-93056",
"created_at": "2022-09-04T14:35:55.312670Z",
"updated_at": "2022-09-04T14:35:55.312703Z",
"structure_string": "Na1 Mg6 Ga1\n1.0\n6.411576 0.024882 0.000000\n-3.184240 5.515265 0.000000\n0.000000 0.000000 5.125458\nNa Mg Ga\n1 6 1\ndirect\n0.166124 0.333062 0.250000 Na\n0.667666 0.332434 0.250000 Mg\n0.667666 0.835230 0.250000 Mg\n0.330080 0.158936 0.750000 Mg\n0.330080 0.671142 0.750000 Mg\n0.826578 0.163288 0.750000 Mg\n0.835339 0.667669 0.750000 Mg\n0.176469 0.838233 0.250000 Ga\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mg",
"Ga"
],
"chemical_system": "Ga-Mg-Na",
"density": 2.1806176064716274,
"density_atomic": 0.044040693294812285,
"volume": 181.65018308061806,
"volume_molar": 13.674037144890654,
"formula_full": "Na1 Mg6 Ga1",
"formula_reduced": "NaMg6Ga",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-64512",
"created_at": "2022-09-04T14:35:42.256788Z",
"updated_at": "2022-09-04T14:35:42.256815Z",
"structure_string": "Ba4 Hg1 Sb1\n1.0\n-0.000000 4.998321 4.998321\n4.998321 0.000000 4.998321\n4.998321 4.998321 -0.000000\nBa Hg Sb\n4 1 1\ndirect\n0.120928 0.626357 0.626357 Ba\n0.626357 0.626357 0.626357 Ba\n0.626357 0.120928 0.626357 Ba\n0.626357 0.626357 0.120928 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Hg",
"Sb"
],
"chemical_system": "Ba-Hg-Sb",
"density": 5.795525098522649,
"density_atomic": 0.02402419384676843,
"volume": 249.7482345617636,
"volume_molar": 25.06698371820729,
"formula_full": "Ba4 Hg1 Sb1",
"formula_reduced": "Ba4HgSb",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-74804",
"created_at": "2022-09-04T14:35:46.376331Z",
"updated_at": "2022-09-04T14:35:46.376364Z",
"structure_string": "Be1 Zn1 In4\n1.0\n0.000000 4.313014 4.313014\n4.313014 -0.000000 4.313014\n4.313014 4.313014 -0.000000\nBe Zn In\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Zn\n0.124685 0.625104 0.625104 In\n0.625104 0.625104 0.625104 In\n0.625104 0.124685 0.625104 In\n0.625104 0.625104 0.124685 In\n",
"nsites": 6,
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"elements": [
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"Zn",
"In"
],
"chemical_system": "Be-In-Zn",
"density": 5.522912374971034,
"density_atomic": 0.037391996218586125,
"volume": 160.46214716446806,
"volume_molar": 16.105427281271027,
"formula_full": "Be1 Zn1 In4",
"formula_reduced": "BeZnIn4",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-94733",
"created_at": "2022-09-04T14:35:46.498717Z",
"updated_at": "2022-09-04T14:35:46.498738Z",
"structure_string": "Ca1 Mg6 Sn1\n1.0\n6.725296 -0.070992 0.000000\n-3.424129 5.788782 0.000000\n0.000000 0.000000 5.102224\nCa Mg Sn\n1 6 1\ndirect\n0.180054 0.319946 0.250000 Ca\n0.164607 0.815259 0.250000 Mg\n0.684741 0.335394 0.250000 Mg\n0.659833 0.840167 0.250000 Mg\n0.332338 0.681999 0.749999 Mg\n0.818001 0.167662 0.749999 Mg\n0.820587 0.679413 0.749999 Mg\n0.339843 0.160157 0.749999 Sn\n",
"nsites": 8,
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"elements": [
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"Mg",
"Sn"
],
"chemical_system": "Ca-Mg-Sn",
"density": 2.5625170518075313,
"density_atomic": 0.04052771245617286,
"volume": 197.39579451101005,
"volume_molar": 14.859315749716725,
"formula_full": "Ca1 Mg6 Sn1",
"formula_reduced": "CaMg6Sn",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-97370",
"created_at": "2022-09-04T14:36:00.528500Z",
"updated_at": "2022-09-04T14:36:00.528525Z",
"structure_string": "Li4 Ga4 Br16\n1.0\n6.754035 0.000000 0.000000\n0.000000 7.420347 -0.384536\n0.000000 0.036059 13.569679\nLi Ga Br\n4 4 16\ndirect\n0.510030 0.147892 0.872879 Li\n0.489971 0.852109 0.127121 Li\n0.010030 0.852109 0.627121 Li\n0.989971 0.147892 0.372879 Li\n0.678104 0.299767 0.099826 Ga\n0.821897 0.299767 0.599826 Ga\n0.178103 0.700234 0.400174 Ga\n0.321897 0.700234 0.900174 Ga\n0.671083 0.312946 0.443705 Br\n0.828918 0.312946 0.943705 Br\n0.188272 0.429204 0.303994 Br\n0.688272 0.570796 0.196006 Br\n0.811729 0.570797 0.696006 Br\n0.311728 0.429204 0.803994 Br\n0.328076 0.938276 0.313305 Br\n0.850553 0.811313 0.433263 Br\n0.671925 0.061724 0.686695 Br\n0.649448 0.811314 0.933263 Br\n0.171082 0.687055 0.056295 Br\n0.350553 0.188687 0.066737 Br\n0.149448 0.188687 0.566737 Br\n0.328918 0.687055 0.556295 Br\n0.828076 0.061724 0.186695 Br\n0.171924 0.938276 0.813305 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ga",
"Br"
],
"chemical_system": "Br-Ga-Li",
"density": 3.8698519089998684,
"density_atomic": 0.03528534307722655,
"volume": 680.1690987522181,
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"formula_full": "Li4 Ga4 Br16",
"formula_reduced": "LiGaBr4",
"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"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,
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"elements": [
"Mg"
],
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"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-39287",
"created_at": "2022-09-04T14:35:54.937400Z",
"updated_at": "2022-09-04T14:35:54.937426Z",
"structure_string": "K3 Sn1\n1.0\n0.000000 4.351332 4.351332\n4.351332 0.000000 4.351332\n4.351332 4.351332 0.000000\nK Sn\n3 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 K\n0.749999 0.749999 0.749999 Sn\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "K-Sn",
"density": 2.3783373714922793,
"density_atomic": 0.024275228914051414,
"volume": 164.77702493197293,
"volume_molar": 24.807760953859262,
"formula_full": "K3 Sn1",
"formula_reduced": "K3Sn",
"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-86866",
"created_at": "2022-09-04T14:36:00.095252Z",
"updated_at": "2022-09-04T14:36:00.095278Z",
"structure_string": "K1 In9 Ni2\n1.0\n8.884820 0.000000 -0.000000\n-4.442410 7.694479 0.000000\n-0.000000 0.000000 4.373878\nK In Ni\n1 9 2\ndirect\n0.000000 0.000000 0.000000 K\n0.792264 0.584527 0.500000 In\n0.584527 0.792264 0.500000 In\n0.500000 0.500000 0.000000 In\n0.207736 0.415473 0.500000 In\n0.792264 0.207736 0.500000 In\n0.207736 0.792264 0.500000 In\n0.415473 0.207736 0.500000 In\n0.500000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 In\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "In-K-Ni",
"density": 6.607630304600623,
"density_atomic": 0.04013162343104211,
"volume": 299.0160619995729,
"volume_molar": 15.00597345718596,
"formula_full": "K1 In9 Ni2",
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"spacegroup": 191
},
{
"id": "jvasp-104506",
"created_at": "2022-09-04T14:36:43.067185Z",
"updated_at": "2022-09-04T14:36:43.067202Z",
"structure_string": "K2 In1 Hg1 I6\n1.0\n7.358201 -0.000000 4.248259\n2.452734 6.937379 4.248259\n-0.000000 -0.000000 8.496519\nK In Hg I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.752935 0.247065 0.247065 I\n0.247065 0.247065 0.752935 I\n0.247064 0.752935 0.752936 I\n0.247064 0.752935 0.247065 I\n0.752935 0.247065 0.752935 I\n0.752935 0.752935 0.247065 I\n",
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"elements": [
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"volume": 433.7186539931411,
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"formula_full": "K2 In1 Hg1 I6",
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"formula_anonymous": "ABC2D6",
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}
]
}