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{
"id": "jvasp-22264",
"created_at": "2022-09-04T14:37:40.206279Z",
"updated_at": "2022-09-04T14:37:40.206299Z",
"structure_string": "Sr2 Mg1 Ir1 O6\n1.0\n4.852852 -0.000000 2.801796\n1.617617 4.575313 2.801796\n-0.000000 -0.000000 5.603591\nSr Mg Ir O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.749999 0.750001 Sr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500001 Ir\n0.254978 0.745021 0.745022 O\n0.254978 0.745021 0.254979 O\n0.745022 0.254978 0.745023 O\n0.254978 0.254978 0.745022 O\n0.745022 0.254978 0.254979 O\n0.745022 0.745021 0.254979 O\n",
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"volume": 124.41830642976765,
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{
"id": "jvasp-22415",
"created_at": "2022-09-04T14:37:11.885496Z",
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"structure_string": "Sr6 Mg2 Ir2 O12\n1.0\n6.713100 0.009713 -0.271692\n-0.283302 6.707126 -0.271692\n0.009299 0.009713 6.718588\nSr Mg Ir O\n6 2 2 12\ndirect\n0.884453 0.249999 0.615547 Sr\n0.384453 0.115546 0.750000 Sr\n0.750000 0.384453 0.115547 Sr\n0.115547 0.750000 0.384454 Sr\n0.615547 0.884453 0.250001 Sr\n0.250000 0.615547 0.884454 Sr\n0.750000 0.750000 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.095554 0.288520 0.963869 O\n0.788521 0.595553 0.463869 O\n0.536131 0.211479 0.404447 O\n0.404447 0.536131 0.211480 O\n0.211480 0.404446 0.536132 O\n0.711480 0.036130 0.904447 O\n0.904447 0.711479 0.036132 O\n0.036132 0.904447 0.711480 O\n0.463869 0.788520 0.595554 O\n0.595554 0.463868 0.788521 O\n0.963869 0.095553 0.288521 O\n0.288521 0.963869 0.095554 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.315645172436947,
"density_atomic": 0.07271227883241835,
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"formula_full": "Sr6 Mg2 Ir2 O12",
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"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-53811",
"created_at": "2022-09-04T14:36:01.398085Z",
"updated_at": "2022-09-04T14:36:01.398117Z",
"structure_string": "Sr1 Mg2 Fe1 H8\n1.0\n2.241091 -3.881685 -0.000000\n2.241091 3.881685 0.000000\n0.000000 -0.000000 6.547043\nSr Mg Fe H\n1 2 1 8\ndirect\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333332 0.877000 Mg\n0.333332 0.666667 0.123000 Mg\n0.000000 0.000000 0.000000 Fe\n0.838247 0.161753 0.144690 H\n0.323506 0.161753 0.144690 H\n0.838246 0.676494 0.144690 H\n0.161753 0.838247 0.855309 H\n0.676494 0.838246 0.855309 H\n0.161753 0.323506 0.855309 H\n0.666667 0.333332 0.585853 H\n0.333332 0.666667 0.414147 H\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Fe-H-Mg-Sr",
"density": 2.9175936933092386,
"density_atomic": 0.10534799542437932,
"volume": 113.90819494627988,
"volume_molar": 5.71642653070015,
"formula_full": "Sr1 Mg2 Fe1 H8",
"formula_reduced": "SrMg2FeH8",
"formula_anonymous": "ABC2D8",
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"spacegroup": 164
},
{
"id": "jvasp-51711",
"created_at": "2022-09-04T14:38:15.062141Z",
"updated_at": "2022-09-04T14:38:15.062167Z",
"structure_string": "Sr1 Mg2 Fe1 H8\n1.0\n2.241091 -3.881685 0.000000\n2.241091 3.881685 0.000000\n-0.000000 -0.000000 6.547043\nSr Mg Fe H\n1 2 1 8\ndirect\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333332 0.877000 Mg\n0.333332 0.666667 0.123000 Mg\n0.000000 0.000000 0.000000 Fe\n0.838247 0.161753 0.144690 H\n0.323506 0.161753 0.144690 H\n0.838246 0.676494 0.144690 H\n0.161753 0.838247 0.855309 H\n0.676494 0.838246 0.855309 H\n0.161753 0.323506 0.855309 H\n0.666667 0.333332 0.585853 H\n0.333332 0.666667 0.414147 H\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Fe-H-Mg-Sr",
"density": 2.9175936933092386,
"density_atomic": 0.10534799542437932,
"volume": 113.90819494627988,
"volume_molar": 5.71642653070015,
"formula_full": "Sr1 Mg2 Fe1 H8",
"formula_reduced": "SrMg2FeH8",
"formula_anonymous": "ABC2D8",
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"spacegroup": 164
},
{
"id": "jvasp-11130",
"created_at": "2022-09-04T14:36:49.139881Z",
"updated_at": "2022-09-04T14:36:49.139901Z",
"structure_string": "Sr2 Mg1 B2 O6\n1.0\n5.178961 0.000000 0.000000\n-2.589481 3.989590 -2.181231\n0.000000 -0.014219 6.104801\nSr Mg B O\n2 1 2 6\ndirect\n0.709469 0.418939 0.182374 Sr\n0.290531 0.581061 0.817626 Sr\n0.500000 -0.000000 0.500000 Mg\n0.936875 0.873750 0.737063 B\n0.063125 0.126250 0.262937 B\n0.767771 0.535542 0.664023 O\n0.207495 0.952969 0.231241 O\n0.254526 0.047031 0.768759 O\n0.792505 0.047031 0.768759 O\n0.745474 0.952969 0.231241 O\n0.232229 0.464457 0.335977 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
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],
"chemical_system": "B-Mg-O-Sr",
"density": 4.180643490869196,
"density_atomic": 0.08731797532723433,
"volume": 125.97635204866137,
"volume_molar": 6.8967938588032105,
"formula_full": "Sr2 Mg1 B2 O6",
"formula_reduced": "Sr2Mg(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.0801907124242422,
"spacegroup": 12
},
{
"id": "jvasp-116591",
"created_at": "2022-09-04T14:38:43.620408Z",
"updated_at": "2022-09-04T14:38:43.620429Z",
"structure_string": "Sr4 Lu2 Ta2 O12\n1.0\n5.854099 -0.000000 0.000000\n0.000000 5.854055 0.000000\n-0.000000 -0.000000 8.278950\nSr Lu Ta O\n4 2 2 12\ndirect\n0.003718 0.499943 0.250004 Sr\n0.003718 0.500056 0.749996 Sr\n0.503718 0.999943 0.249996 Sr\n0.503718 0.000056 0.750004 Sr\n0.003320 0.000000 -0.000000 Lu\n0.503320 0.500000 0.500000 Lu\n0.003266 0.000000 0.500000 Ta\n0.503266 0.500000 -0.000000 Ta\n0.262696 0.740198 -0.000035 O\n0.262696 0.259801 0.000035 O\n0.743357 0.259509 0.000005 O\n0.743357 0.740491 -0.000005 O\n0.243357 0.759508 0.499995 O\n0.503036 0.499954 0.759660 O\n0.003036 0.999954 0.740340 O\n0.003036 0.000046 0.259660 O\n0.762696 0.759801 0.499965 O\n0.503036 0.500045 0.240340 O\n0.243357 0.240491 0.500005 O\n0.762696 0.240198 0.500035 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Lu-O-Sr-Ta",
"density": 7.341068649932518,
"density_atomic": 0.07049168225247736,
"volume": 283.72141734916704,
"volume_molar": 8.54305155951695,
"formula_full": "Sr4 Lu2 Ta2 O12",
"formula_reduced": "Sr2LuTaO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-57028",
"created_at": "2022-09-04T14:37:07.783107Z",
"updated_at": "2022-09-04T14:37:07.783134Z",
"structure_string": "Sr2 Lu2 Cu2 Se6\n1.0\n4.048643 0.000000 0.000000\n-2.024321 6.745275 -0.000000\n0.000000 0.000000 10.394591\nSr Lu Cu Se\n2 2 2 6\ndirect\n0.248131 0.496263 0.250000 Sr\n0.751869 0.503738 0.750000 Sr\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.470448 0.940897 0.750000 Cu\n0.529552 0.059104 0.250000 Cu\n0.638342 0.276685 0.439661 Se\n0.078371 0.156742 0.750000 Se\n0.361658 0.723316 0.939661 Se\n0.638342 0.276685 0.060339 Se\n0.921629 0.843258 0.250000 Se\n0.361658 0.723316 0.560339 Se\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cu-Lu-Se-Sr",
"density": 6.586898430676087,
"density_atomic": 0.042273158383620967,
"volume": 283.8680727638625,
"volume_molar": 14.245779095449183,
"formula_full": "Sr2 Lu2 Cu2 Se6",
"formula_reduced": "SrLuCuSe3",
"formula_anonymous": "ABCD3",
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},
{
"id": "jvasp-11114",
"created_at": "2022-09-04T14:37:32.927698Z",
"updated_at": "2022-09-04T14:37:32.927732Z",
"structure_string": "Sr2 Lu2 Cu2 S6\n1.0\n3.892563 0.000000 0.000000\n-1.946282 6.469782 0.000000\n0.000000 -0.000000 9.970818\nSr Lu Cu S\n2 2 2 6\ndirect\n0.251649 0.503300 0.750000 Sr\n0.748350 0.496700 0.250000 Sr\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.470712 0.941423 0.250000 Cu\n0.529288 0.058577 0.750000 Cu\n0.924413 0.848826 0.750000 S\n0.075587 0.151173 0.250000 S\n0.363670 0.727339 0.062151 S\n0.363670 0.727339 0.437849 S\n0.636329 0.272660 0.562151 S\n0.636329 0.272660 0.937849 S\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cu-Lu-S-Sr",
"density": 5.585639237810704,
"density_atomic": 0.04778869372094615,
"volume": 251.1054198315596,
"volume_molar": 12.601601531871228,
"formula_full": "Sr2 Lu2 Cu2 S6",
"formula_reduced": "SrLuCuS3",
"formula_anonymous": "ABCD3",
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"spacegroup": 63
},
{
"id": "jvasp-55618",
"created_at": "2022-09-04T14:36:44.956199Z",
"updated_at": "2022-09-04T14:36:44.956222Z",
"structure_string": "Sr4 Lu2 Bi2 O12\n1.0\n0.000000 5.891334 0.002603\n5.998500 0.000000 0.000000\n0.000000 -5.881086 -8.384524\nSr Lu Bi O\n4 2 2 12\ndirect\n0.239679 0.542923 0.250078 Sr\n0.760320 0.042923 0.249922 Sr\n0.239679 0.957077 0.750078 Sr\n0.760319 0.457077 0.749922 Sr\n0.500000 0.500000 0.000000 Lu\n0.499999 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Bi\n-0.000001 0.500000 0.500000 Bi\n0.663103 0.470570 0.252579 O\n0.336897 0.970570 0.247421 O\n0.155035 0.709570 0.952312 O\n0.844963 0.209570 0.547688 O\n0.844963 0.290430 0.047688 O\n0.755774 0.794502 0.047033 O\n0.244224 0.205498 0.952967 O\n0.755774 0.705498 0.547033 O\n0.663102 0.029430 0.752579 O\n0.244225 0.294502 0.452967 O\n0.155036 0.790430 0.452312 O\n0.336896 0.529430 0.747421 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.3458513803587575,
"density_atomic": 0.06751960446801089,
"volume": 296.21026600467576,
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"formula_full": "Sr4 Lu2 Bi2 O12",
"formula_reduced": "Sr2LuBiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-9777",
"created_at": "2022-09-04T14:37:10.155322Z",
"updated_at": "2022-09-04T14:37:10.155347Z",
"structure_string": "Sr1 Li2 Ta2 O7\n1.0\n3.890764 -0.000000 -0.821082\n-0.173276 3.886904 -0.821082\n-0.020217 -0.021138 9.533086\nSr Li Ta O\n1 2 2 7\ndirect\n0.000000 0.000000 0.000000 Sr\n0.249999 0.749999 0.500000 Li\n0.749999 0.249999 0.500000 Li\n0.615676 0.615677 0.231354 Ta\n0.384321 0.384322 0.768647 Ta\n0.499999 0.499999 0.000000 O\n0.604968 0.104969 0.209939 O\n0.104968 0.604969 0.209939 O\n0.395029 0.895029 0.790062 O\n0.895029 0.395030 0.790062 O\n0.280420 0.280420 0.560843 O\n0.719577 0.719578 0.439157 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Li-O-Sr-Ta",
"density": 6.633594456496056,
"density_atomic": 0.08331363230880846,
"volume": 144.03405142055342,
"volume_molar": 7.228277765730422,
"formula_full": "Sr1 Li2 Ta2 O7",
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"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.9126332675,
"spacegroup": 139
},
{
"id": "jvasp-116544",
"created_at": "2022-09-04T14:38:42.029259Z",
"updated_at": "2022-09-04T14:38:42.029279Z",
"structure_string": "Sr3 Li6 Si3 O12\n1.0\n5.036270 -0.000000 0.000000\n-2.518135 4.361538 0.000000\n-0.000000 -0.000000 12.486220\nSr Li Si O\n3 6 3 12\ndirect\n0.416019 0.000000 0.833333 Sr\n0.583981 0.583981 0.500000 Sr\n0.000000 0.416019 0.166667 Sr\n0.663436 0.591506 0.745896 Li\n0.928071 0.336565 0.412562 Li\n0.408494 0.071930 0.079229 Li\n0.336566 0.928071 0.587438 Li\n0.591506 0.663436 0.254104 Li\n0.071930 0.408495 0.920771 Li\n0.721523 0.721523 -0.000000 Si\n0.000000 0.278478 0.666667 Si\n0.278477 0.000000 0.333333 Si\n0.761055 0.068868 0.003418 O\n0.547927 0.512266 0.106813 O\n0.964341 0.452074 0.773480 O\n0.487735 0.035660 0.440146 O\n0.452075 0.964341 0.226520 O\n0.512266 0.547927 0.893188 O\n0.035660 0.487735 0.559855 O\n0.068869 0.761055 0.996582 O\n0.692188 0.931133 0.663248 O\n0.238946 0.307813 0.329915 O\n0.931133 0.692187 0.336752 O\n0.307813 0.238945 0.670085 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Li-O-Si-Sr",
"density": 3.5161114381830068,
"density_atomic": 0.08750474294106961,
"volume": 274.2708474232407,
"volume_molar": 6.882073539780162,
"formula_full": "Sr3 Li6 Si3 O12",
"formula_reduced": "SrLi2SiO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.61627111375,
"spacegroup": 152
},
{
"id": "jvasp-27487",
"created_at": "2022-09-04T14:38:16.112948Z",
"updated_at": "2022-09-04T14:38:16.112974Z",
"structure_string": "Sr6 Li2 Ru2 O12\n1.0\n6.703413 -0.006053 -0.272623\n-0.283689 6.697410 -0.272623\n-0.005807 -0.006053 6.708952\nSr Li Ru O\n6 2 2 12\ndirect\n0.890398 0.250001 0.609601 Sr\n0.390399 0.109601 0.750000 Sr\n0.750000 0.390400 0.109601 Sr\n0.109600 0.750000 0.390399 Sr\n0.249999 0.609601 0.890399 Sr\n0.609600 0.890400 0.250000 Sr\n0.250000 0.250000 0.250000 Li\n0.749999 0.750001 0.750000 Li\n0.000000 0.000000 0.000000 Ru\n0.499999 0.500000 0.500000 Ru\n0.219763 0.416188 0.546869 O\n0.083811 0.280237 0.953131 O\n0.953131 0.083812 0.280237 O\n0.546868 0.219764 0.416188 O\n0.583811 0.453132 0.780237 O\n0.780236 0.583812 0.453132 O\n0.719763 0.046869 0.916188 O\n0.916188 0.719764 0.046869 O\n0.046868 0.916188 0.719763 O\n0.453131 0.780237 0.583812 O\n0.416188 0.546869 0.219764 O\n0.280236 0.953132 0.083812 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-O-Ru-Sr",
"density": 5.148297493533,
"density_atomic": 0.07304889870279584,
"volume": 301.16812697626585,
"volume_molar": 8.243985695802847,
"formula_full": "Sr6 Li2 Ru2 O12",
"formula_reduced": "Sr3LiRuO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.7522791299999998,
"spacegroup": 167
}
]
}