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{
"id": "jvasp-8806",
"created_at": "2022-09-04T14:36:34.853228Z",
"updated_at": "2022-09-04T14:36:34.853256Z",
"structure_string": "Zn1 Ga2 S4\n1.0\n5.207949 -0.007044 -0.270535\n-0.007044 5.207949 -0.270535\n-2.320221 -2.320221 5.653891\nZn Ga S\n1 2 4\ndirect\n0.000012 0.000012 0.999993 Zn\n0.249998 0.749977 0.500001 Ga\n0.749977 0.249998 0.500001 Ga\n0.144023 0.613728 0.757783 S\n0.386267 0.386267 0.242196 S\n0.613728 0.144023 0.757783 S\n0.855999 0.855999 0.242246 S\n",
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"elements": [
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],
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"volume": 146.8017817436893,
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"formula_full": "Zn1 Ga2 S4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 121
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{
"id": "jvasp-38765",
"created_at": "2022-09-04T14:38:14.631933Z",
"updated_at": "2022-09-04T14:38:14.631944Z",
"structure_string": "Zn1 Ga1 Rh2\n1.0\n0.000000 3.020735 3.020735\n3.020735 0.000000 3.020735\n3.020735 3.020735 -0.000000\nZn Ga Rh\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Zn\n0.250000 0.250000 0.250000 Ga\n0.499999 0.499999 0.499999 Rh\n0.000000 0.000000 0.000000 Rh\n",
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"elements": [
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],
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"volume": 55.127446753671144,
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"formula_full": "Zn1 Ga1 Rh2",
"formula_reduced": "ZnGaRh2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-80240",
"created_at": "2022-09-04T14:37:16.130930Z",
"updated_at": "2022-09-04T14:37:16.130956Z",
"structure_string": "Zn1 Ga1 Pd2\n1.0\n-8.314935 0.000000 -4.800630\n-8.669455 -0.001156 5.414678\n-5.660917 8.508273 0.203739\nZn Ga Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 -0.000000 -0.000000 Ga\n0.742007 -0.000000 -0.000000 Pd\n0.257992 -0.000000 -0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Zn",
"density": 0.7838016063162042,
"density_atomic": 0.00542591197312597,
"volume": 737.2032609101701,
"volume_molar": 110.98854514830126,
"formula_full": "Zn1 Ga1 Pd2",
"formula_reduced": "ZnGaPd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6538460312500001,
"spacegroup": 71
},
{
"id": "jvasp-104665",
"created_at": "2022-09-04T14:36:59.298920Z",
"updated_at": "2022-09-04T14:36:59.298931Z",
"structure_string": "Zn1 Ga1 P1 Se1\n1.0\n3.790388 0.003256 5.791300\n1.729141 3.373000 5.791300\n0.005323 0.003256 6.921428\nZn Ga P Se\n1 1 1 1\ndirect\n0.005437 0.005437 0.005437 Zn\n0.495720 0.495723 0.495721 Ga\n0.125638 0.125639 0.125639 P\n0.623201 0.623204 0.623202 Se\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Zn",
"Ga",
"P",
"Se"
],
"chemical_system": "Ga-P-Se-Zn",
"density": 4.608172909069305,
"density_atomic": 0.04529570461078804,
"volume": 88.30859425569734,
"volume_molar": 13.295169623138422,
"formula_full": "Zn1 Ga1 P1 Se1",
"formula_reduced": "ZnGaPSe",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.4459203979166667,
"spacegroup": 160
},
{
"id": "jvasp-109125",
"created_at": "2022-09-04T14:38:10.204106Z",
"updated_at": "2022-09-04T14:38:10.204128Z",
"structure_string": "Zn1 Ga1 P1 S1\n1.0\n3.706157 0.002453 5.599429\n1.687050 3.299920 5.599429\n0.004006 0.002453 6.714849\nZn Ga P S\n1 1 1 1\ndirect\n0.001775 0.001775 0.001775 Zn\n0.498840 0.498838 0.498838 Ga\n0.125862 0.125861 0.125861 P\n0.623527 0.623525 0.623526 S\n",
"nsites": 4,
"nelements": 4,
"elements": [
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"Ga",
"P",
"S"
],
"chemical_system": "Ga-P-S-Zn",
"density": 4.013382208120578,
"density_atomic": 0.0487844974615056,
"volume": 81.99326032119694,
"volume_molar": 12.34437387563927,
"formula_full": "Zn1 Ga1 P1 S1",
"formula_reduced": "ZnGaPS",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.55038455625,
"spacegroup": 160
},
{
"id": "jvasp-39540",
"created_at": "2022-09-04T14:37:46.086467Z",
"updated_at": "2022-09-04T14:37:46.086490Z",
"structure_string": "Zn1 Ga1 O3\n1.0\n3.816408 0.000000 0.000000\n-0.000000 3.816408 0.000000\n-0.000000 0.000000 3.816408\nZn Ga O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Ga",
"O"
],
"chemical_system": "Ga-O-Zn",
"density": 5.470722356146156,
"density_atomic": 0.08995092043523202,
"volume": 55.585868113491784,
"volume_molar": 6.694918440924864,
"formula_full": "Zn1 Ga1 O3",
"formula_reduced": "ZnGaO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-109091",
"created_at": "2022-09-04T14:38:18.014773Z",
"updated_at": "2022-09-04T14:38:18.014792Z",
"structure_string": "Zn1 Ga1 Ni2\n1.0\n3.543290 -0.000000 2.045720\n1.181097 3.340646 2.045720\n-0.000000 -0.000000 4.091439\nZn Ga Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500001 0.500000 Ga\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750001 0.750000 Ni\n",
"nsites": 4,
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"elements": [
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"Ga",
"Ni"
],
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"density": 8.658239167466833,
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"formula_full": "Zn1 Ga1 Ni2",
"formula_reduced": "ZnGaNi2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-79073",
"created_at": "2022-09-04T14:36:36.408812Z",
"updated_at": "2022-09-04T14:36:36.408831Z",
"structure_string": "Zn1 Ga1 Ir2\n1.0\n0.000000 3.042553 3.042553\n3.042553 0.000000 3.042553\n3.042553 3.042553 -0.000000\nZn Ga Ir\n1 1 2\ndirect\n0.749998 0.749998 0.749998 Zn\n0.250001 0.250001 0.250001 Ga\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Ga",
"Ir"
],
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"density": 15.316000386882527,
"density_atomic": 0.07100935029766807,
"volume": 56.33060974691609,
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"formula_full": "Zn1 Ga1 Ir2",
"formula_reduced": "ZnGaIr2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.7236537312499998,
"spacegroup": 225
},
{
"id": "jvasp-107884",
"created_at": "2022-09-04T14:35:55.658915Z",
"updated_at": "2022-09-04T14:35:55.658942Z",
"structure_string": "Zn1 Ga1 Cu3 Se4\n1.0\n5.758491 0.000000 0.000000\n0.000000 5.758491 0.000000\n0.000000 0.000000 5.758491\nZn Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Ga\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.252401 0.252401 0.252401 Se\n0.747599 0.747599 0.252401 Se\n0.252401 0.747599 0.747599 Se\n0.747599 0.252401 0.747599 Se\n",
"nsites": 9,
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"elements": [
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"Ga",
"Cu",
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],
"chemical_system": "Cu-Ga-Se-Zn",
"density": 5.579485385825565,
"density_atomic": 0.04713206112135793,
"volume": 190.95282034932362,
"volume_molar": 12.777164029584657,
"formula_full": "Zn1 Ga1 Cu3 Se4",
"formula_reduced": "ZnGaCu3Se4",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.2762197268518517,
"spacegroup": 215
},
{
"id": "jvasp-101418",
"created_at": "2022-09-04T14:36:56.326071Z",
"updated_at": "2022-09-04T14:36:56.326091Z",
"structure_string": "Zn1 Ga1 Co2\n1.0\n3.517172 -0.000000 2.030640\n1.172391 3.316021 2.030640\n-0.000000 -0.000000 4.061280\nZn Ga Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
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"elements": [
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"Co"
],
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"formula_full": "Zn1 Ga1 Co2",
"formula_reduced": "ZnGaCo2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-75859",
"created_at": "2022-09-04T14:36:10.112435Z",
"updated_at": "2022-09-04T14:36:10.112468Z",
"structure_string": "Zn1 Ga1 As1\n1.0\n0.000000 3.144961 3.144961\n3.144961 0.000000 3.144961\n3.144961 3.144961 0.000000\nZn Ga As\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ga\n0.500000 0.500000 0.500000 As\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.606649903080539,
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"volume": 62.212232778851146,
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"formula_full": "Zn1 Ga1 As1",
"formula_reduced": "ZnGaAs",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-11093",
"created_at": "2022-09-04T14:38:16.496681Z",
"updated_at": "2022-09-04T14:38:16.496705Z",
"structure_string": "Zn1 Fe4 S8\n1.0\n6.698498 0.052866 0.037381\n3.395031 5.880366 0.000000\n3.395031 1.960122 5.544063\nZn Fe S\n1 4 8\ndirect\n0.500000 0.000000 -0.000000 Zn\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500001 -0.000000 Fe\n0.500000 0.500001 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.261888 0.257896 0.257895 S\n0.261888 0.257896 0.722321 S\n0.261887 0.722322 0.257895 S\n0.728076 0.257309 0.257307 S\n0.271924 0.742693 0.742692 S\n0.738112 0.742106 0.277678 S\n0.738112 0.277679 0.742104 S\n0.738112 0.742106 0.742104 S\n",
"nsites": 13,
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],
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"density": 4.175036963777219,
"density_atomic": 0.05993933415290352,
"volume": 216.88595950761436,
"volume_molar": 10.047059823250109,
"formula_full": "Zn1 Fe4 S8",
"formula_reduced": "Zn(FeS2)4",
"formula_anonymous": "AB4C8",
"energy_above_hull": 2.5511563384615386,
"spacegroup": 166
}
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}