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{
"id": "jvasp-91899",
"created_at": "2022-09-04T14:35:46.086517Z",
"updated_at": "2022-09-04T14:35:46.086542Z",
"structure_string": "Mg7 Nb1\n1.0\n6.304156 -0.000000 -0.000000\n-3.152077 5.459559 0.000000\n-0.000000 0.000000 4.960253\nMg Nb\n7 1\ndirect\n0.169785 0.834892 0.250000 Mg\n0.665108 0.330215 0.250000 Mg\n0.665108 0.834892 0.250000 Mg\n0.325403 0.174597 0.750000 Mg\n0.325403 0.650807 0.750000 Mg\n0.849194 0.174597 0.750000 Mg\n0.833333 0.666667 0.750000 Mg\n0.166667 0.333333 0.250000 Nb\n",
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{
"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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{
"id": "jvasp-91877",
"created_at": "2022-09-04T14:35:57.488990Z",
"updated_at": "2022-09-04T14:35:57.489009Z",
"structure_string": "Ca1 Mg7\n1.0\n6.650862 -0.000000 -0.000000\n-3.325432 5.759815 -0.000000\n-0.000000 0.000000 5.215014\nCa Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Ca\n0.173510 0.836755 0.250000 Mg\n0.663246 0.326491 0.250000 Mg\n0.663246 0.836755 0.250000 Mg\n0.337817 0.162183 0.749999 Mg\n0.337817 0.675635 0.749999 Mg\n0.824365 0.162183 0.749999 Mg\n0.833333 0.666668 0.749999 Mg\n",
"nsites": 8,
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"elements": [
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"density": 1.747296945931541,
"density_atomic": 0.04004497594936256,
"volume": 199.77537282369988,
"volume_molar": 15.038442694072494,
"formula_full": "Ca1 Mg7",
"formula_reduced": "CaMg7",
"formula_anonymous": "AB7",
"energy_above_hull": 0.0,
"spacegroup": 187
},
{
"id": "jvasp-71562",
"created_at": "2022-09-04T14:35:57.420105Z",
"updated_at": "2022-09-04T14:35:57.420127Z",
"structure_string": "Be1 Cd2 Br1\n1.0\n3.211721 0.000000 -0.000000\n-0.000000 3.211721 0.000000\n0.000000 -0.000000 8.403898\nBe Cd Br\n1 2 1\ndirect\n0.000000 0.000000 0.503816 Be\n0.000000 0.000000 0.027423 Cd\n0.500000 0.500000 0.298675 Cd\n0.500000 0.500000 0.670086 Br\n",
"nsites": 4,
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"elements": [
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"Cd",
"Br"
],
"chemical_system": "Be-Br-Cd",
"density": 6.009800807299886,
"density_atomic": 0.04614276296613294,
"volume": 86.68748342911,
"volume_molar": 13.051105683506698,
"formula_full": "Be1 Cd2 Br1",
"formula_reduced": "BeCd2Br",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 99
},
{
"id": "jvasp-94081",
"created_at": "2022-09-04T14:35:43.504591Z",
"updated_at": "2022-09-04T14:35:43.504619Z",
"structure_string": "Mg6 V1 Sn1\n1.0\n6.254189 0.034223 0.000000\n-3.097457 5.433398 0.000000\n0.000000 0.000000 5.016328\nMg V Sn\n6 1 1\ndirect\n0.164079 0.825920 0.250000 Mg\n0.674080 0.335920 0.250000 Mg\n0.665253 0.834747 0.250000 Mg\n0.328686 0.658412 0.750000 Mg\n0.841588 0.171314 0.750000 Mg\n0.830924 0.669075 0.750000 Mg\n0.168121 0.331879 0.250000 V\n0.327267 0.172733 0.750000 Sn\n",
"nsites": 8,
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"elements": [
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"V",
"Sn"
],
"chemical_system": "Mg-Sn-V",
"density": 3.063669329545871,
"density_atomic": 0.04678524211656388,
"volume": 170.99409211281338,
"volume_molar": 12.871881147897101,
"formula_full": "Mg6 V1 Sn1",
"formula_reduced": "Mg6VSn",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-99613",
"created_at": "2022-09-04T14:36:21.069891Z",
"updated_at": "2022-09-04T14:36:21.069901Z",
"structure_string": "Sr2 Zn3 Cd1\n1.0\n4.677153 0.043537 3.883742\n2.149693 4.154091 3.883742\n0.006207 0.003816 7.834907\nSr Zn Cd\n2 3 1\ndirect\n0.452803 0.452805 0.795465 Sr\n0.546390 0.546391 0.203109 Sr\n0.175845 0.175845 0.389169 Zn\n0.153380 0.153380 0.788869 Zn\n0.835394 0.835396 0.217643 Zn\n0.836185 0.836187 0.605745 Cd\n",
"nsites": 6,
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"elements": [
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"Cd"
],
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"density": 5.308627194084495,
"density_atomic": 0.03964135614703116,
"volume": 151.35708217816244,
"volume_molar": 15.191560898329696,
"formula_full": "Sr2 Zn3 Cd1",
"formula_reduced": "Sr2Zn3Cd",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 8
},
{
"id": "jvasp-91621",
"created_at": "2022-09-04T14:35:54.278002Z",
"updated_at": "2022-09-04T14:35:54.278027Z",
"structure_string": "Sr2 Cd4 Pd2\n1.0\n4.469896 -0.000000 -0.000000\n-2.234948 5.331229 0.000000\n-0.000000 0.000000 8.140413\nSr Cd Pd\n2 4 2\ndirect\n0.065965 0.131930 0.250000 Sr\n0.934035 0.868070 0.750000 Sr\n0.355629 0.711257 0.445229 Cd\n0.644372 0.288743 0.554770 Cd\n0.355629 0.711257 0.054771 Cd\n0.644372 0.288743 0.945229 Cd\n0.779052 0.558104 0.250000 Pd\n0.220948 0.441896 0.750000 Pd\n",
"nsites": 8,
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"elements": [
"Sr",
"Cd",
"Pd"
],
"chemical_system": "Cd-Pd-Sr",
"density": 7.170985752071446,
"density_atomic": 0.04124001279834639,
"volume": 193.98636074916004,
"volume_molar": 14.60266462439476,
"formula_full": "Sr2 Cd4 Pd2",
"formula_reduced": "SrCd2Pd",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-99633",
"created_at": "2022-09-04T14:36:34.077156Z",
"updated_at": "2022-09-04T14:36:34.077181Z",
"structure_string": "K1 Rb2 Dy1 Cl6\n1.0\n6.761685 -0.000000 3.903860\n2.253895 6.374977 3.903860\n-0.000000 -0.000000 7.807721\nK Rb Dy Cl\n1 2 1 6\ndirect\n0.499999 0.500000 0.500000 K\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.763262 0.236737 0.236737 Cl\n0.236737 0.236737 0.763263 Cl\n0.236736 0.763263 0.763263 Cl\n0.236736 0.763263 0.236737 Cl\n0.763262 0.236737 0.763263 Cl\n0.763262 0.763263 0.236738 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Dy",
"Cl"
],
"chemical_system": "Cl-Dy-K-Rb",
"density": 2.88758040969765,
"density_atomic": 0.02971270266534312,
"volume": 336.55639181096757,
"volume_molar": 20.267899651633584,
"formula_full": "K1 Rb2 Dy1 Cl6",
"formula_reduced": "KRb2DyCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-69171",
"created_at": "2022-09-04T14:36:06.426886Z",
"updated_at": "2022-09-04T14:36:06.426919Z",
"structure_string": "K1 Ba1 Tl2\n1.0\n4.214453 -0.000000 0.000000\n0.000000 4.214453 -0.000000\n0.000000 -0.000000 8.523863\nK Ba Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.755674 Tl\n0.000000 0.000000 0.244325 Tl\n",
"nsites": 4,
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"elements": [
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"Ba",
"Tl"
],
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"density": 6.4184256227052305,
"density_atomic": 0.02642050416000569,
"volume": 151.39756515528728,
"volume_molar": 22.793436202160283,
"formula_full": "K1 Ba1 Tl2",
"formula_reduced": "KBaTl2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-105626",
"created_at": "2022-09-04T14:35:44.357565Z",
"updated_at": "2022-09-04T14:35:44.357591Z",
"structure_string": "Na3 Sb1 I6\n1.0\n7.384719 -0.000000 4.263569\n2.461573 6.962380 4.263569\n-0.000000 0.000000 8.527138\nNa Sb I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.751589 0.248411 0.248411 I\n0.248411 0.248411 0.751589 I\n0.248411 0.751589 0.751590 I\n0.248411 0.751589 0.248411 I\n0.751589 0.248411 0.751589 I\n0.751589 0.751589 0.248411 I\n",
"nsites": 10,
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"elements": [
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"density": 3.606303516716892,
"density_atomic": 0.022808935187682507,
"volume": 438.4246751422352,
"volume_molar": 26.402551063638132,
"formula_full": "Na3 Sb1 I6",
"formula_reduced": "Na3SbI6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-94243",
"created_at": "2022-09-04T14:35:50.465191Z",
"updated_at": "2022-09-04T14:35:50.465208Z",
"structure_string": "Mg6 Fe1 Sn1\n1.0\n6.223079 -0.022004 0.000000\n-3.130595 5.422351 0.000000\n0.000000 0.000000 4.887192\nMg Fe Sn\n6 1 1\ndirect\n0.669003 0.331647 0.250000 Mg\n0.669002 0.837356 0.250000 Mg\n0.328059 0.180586 0.750000 Mg\n0.328058 0.647474 0.750000 Mg\n0.848761 0.174382 0.750000 Mg\n0.825817 0.662911 0.750000 Mg\n0.165993 0.332996 0.250000 Fe\n0.165305 0.832652 0.250000 Sn\n",
"nsites": 8,
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],
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"density": 3.2326331339064573,
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"volume": 164.57537456770862,
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"formula_full": "Mg6 Fe1 Sn1",
"formula_reduced": "Mg6FeSn",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-42026",
"created_at": "2022-09-04T14:37:36.789134Z",
"updated_at": "2022-09-04T14:37:36.789155Z",
"structure_string": "Pr2 Ga6\n1.0\n3.273997 -5.670730 0.000000\n3.273997 5.670730 -0.000000\n-0.000000 -0.000000 4.546398\nPr Ga\n2 6\ndirect\n0.666667 0.333333 0.250000 Pr\n0.333333 0.666667 0.750000 Pr\n0.857847 0.715694 0.750000 Ga\n0.857847 0.142154 0.750000 Ga\n0.284307 0.142154 0.750000 Ga\n0.142154 0.284307 0.250000 Ga\n0.142154 0.857847 0.250000 Ga\n0.715694 0.857847 0.250000 Ga\n",
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"formula_full": "Pr2 Ga6",
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"formula_anonymous": "AB3",
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]
}