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{
"id": "jvasp-66508",
"created_at": "2022-09-04T14:36:13.781806Z",
"updated_at": "2022-09-04T14:36:13.781831Z",
"structure_string": "Ba4 Mn1 Tc1\n1.0\n-0.000000 4.879388 4.879388\n4.879388 -0.000000 4.879388\n4.879388 4.879388 -0.000000\nBa Mn Tc\n4 1 1\ndirect\n0.123597 0.625468 0.625468 Ba\n0.625468 0.625468 0.625468 Ba\n0.625468 0.123597 0.625468 Ba\n0.625468 0.625468 0.123597 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Tc\n",
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],
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{
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"created_at": "2022-09-04T14:36:20.418016Z",
"updated_at": "2022-09-04T14:36:20.418043Z",
"structure_string": "Ba4 Mn1 Te1\n1.0\n-0.000000 4.959628 4.959628\n4.959628 -0.000000 4.959628\n4.959628 4.959628 -0.000000\nBa Mn Te\n4 1 1\ndirect\n0.125284 0.624906 0.624906 Ba\n0.624906 0.624906 0.624906 Ba\n0.624906 0.125284 0.624906 Ba\n0.624906 0.624906 0.125284 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Te\n",
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"volume": 243.99296534700494,
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"formula_full": "Ba4 Mn1 Te1",
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{
"id": "jvasp-64424",
"created_at": "2022-09-04T14:35:41.064731Z",
"updated_at": "2022-09-04T14:35:41.064760Z",
"structure_string": "Ba4 Mn1 Tl1\n1.0\n-0.000000 4.975966 4.975966\n4.975966 0.000000 4.975966\n4.975966 4.975966 0.000000\nBa Mn Tl\n4 1 1\ndirect\n0.125124 0.624959 0.624959 Ba\n0.624959 0.624959 0.624959 Ba\n0.624959 0.125124 0.624959 Ba\n0.624959 0.624959 0.125124 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 6,
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"elements": [
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"Mn",
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],
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"density": 5.449245658593589,
"density_atomic": 0.02434944361551216,
"volume": 246.41220122900938,
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"formula_full": "Ba4 Mn1 Tl1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66144",
"created_at": "2022-09-04T14:36:02.458324Z",
"updated_at": "2022-09-04T14:36:02.458352Z",
"structure_string": "Ba4 Mn1 V1\n1.0\n0.000000 4.979951 4.979951\n4.979951 -0.000000 4.979951\n4.979951 4.979951 0.000000\nBa Mn V\n4 1 1\ndirect\n0.124337 0.625221 0.625221 Ba\n0.625221 0.625221 0.625221 Ba\n0.625221 0.124337 0.625221 Ba\n0.625221 0.625221 0.124337 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 V\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"V"
],
"chemical_system": "Ba-Mn-V",
"density": 4.404630949684671,
"density_atomic": 0.024291036470194333,
"volume": 247.00469275414162,
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"formula_full": "Ba4 Mn1 V1",
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"spacegroup": 216
},
{
"id": "jvasp-64090",
"created_at": "2022-09-04T14:35:42.117437Z",
"updated_at": "2022-09-04T14:35:42.117459Z",
"structure_string": "Ba4 Mn1 W1\n1.0\n0.000000 4.804736 4.804736\n4.804736 -0.000000 4.804736\n4.804736 4.804736 -0.000000\nBa Mn W\n4 1 1\ndirect\n0.124523 0.625160 0.625160 Ba\n0.625160 0.625160 0.625160 Ba\n0.625160 0.124523 0.625160 Ba\n0.625160 0.625160 0.124523 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"elements": [
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"Mn",
"W"
],
"chemical_system": "Ba-Mn-W",
"density": 5.899078142277846,
"density_atomic": 0.027046599161120694,
"volume": 221.8393508276989,
"volume_molar": 22.26579661319042,
"formula_full": "Ba4 Mn1 W1",
"formula_reduced": "Ba4MnW",
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"spacegroup": 216
},
{
"id": "jvasp-64549",
"created_at": "2022-09-04T14:35:59.167967Z",
"updated_at": "2022-09-04T14:35:59.167992Z",
"structure_string": "Ba4 Mn1 Zn1\n1.0\n0.000000 4.897982 4.897982\n4.897982 0.000000 4.897982\n4.897982 4.897982 0.000000\nBa Mn Zn\n4 1 1\ndirect\n0.126328 0.624557 0.624557 Ba\n0.624557 0.624557 0.624557 Ba\n0.624557 0.126328 0.624557 Ba\n0.624557 0.624557 0.126328 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 6,
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"elements": [
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"density": 4.731716243818382,
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"volume": 235.0074066298897,
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"formula_full": "Ba4 Mn1 Zn1",
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"spacegroup": 216
},
{
"id": "jvasp-112787",
"created_at": "2022-09-04T14:38:44.201816Z",
"updated_at": "2022-09-04T14:38:44.201843Z",
"structure_string": "Ba4 Mn2 Ni2 Cl2 F14\n1.0\n5.862556 0.000000 0.000000\n-0.000000 7.358345 2.152924\n-0.000000 0.012015 8.940619\nBa Mn Ni Cl F\n4 2 2 2 14\ndirect\n0.250000 0.700565 0.070756 Ba\n0.750000 0.299436 0.929243 Ba\n0.750000 0.328405 0.410086 Ba\n0.250000 0.671596 0.589914 Ba\n0.250000 0.170187 0.732837 Mn\n0.750000 0.829815 0.267162 Mn\n0.750000 0.810133 0.826485 Ni\n0.250000 0.189868 0.173515 Ni\n0.250000 0.121695 0.459422 Cl\n0.750000 0.878306 0.540577 Cl\n0.998416 0.362754 0.653191 F\n0.501584 0.362754 0.653191 F\n0.750000 0.746975 0.065807 F\n-0.000917 0.010594 0.170500 F\n0.498416 0.637247 0.346808 F\n0.500917 0.010594 0.170500 F\n0.499083 0.989408 0.829499 F\n0.000917 0.989408 0.829499 F\n0.994278 0.622051 0.842189 F\n0.494277 0.377950 0.157811 F\n0.250000 0.253026 0.934192 F\n0.001584 0.637247 0.346808 F\n0.505723 0.622051 0.842189 F\n0.005723 0.377950 0.157811 F\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Mn",
"Ni",
"Cl",
"F"
],
"chemical_system": "Ba-Cl-F-Mn-Ni",
"density": 4.795762221661053,
"density_atomic": 0.06225113843305982,
"volume": 385.53511797712406,
"volume_molar": 9.673944784922698,
"formula_full": "Ba4 Mn2 Ni2 Cl2 F14",
"formula_reduced": "Ba2MnNiClF7",
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"energy_above_hull": 0.1421556355316091,
"spacegroup": 11
},
{
"id": "jvasp-57430",
"created_at": "2022-09-04T14:37:02.534880Z",
"updated_at": "2022-09-04T14:37:02.534911Z",
"structure_string": "Ba4 Mn4 Bi4 O2\n1.0\n2.410161 -4.174522 0.000000\n2.410161 4.174522 -0.000000\n-0.000000 0.000000 20.151322\nBa Mn Bi O\n4 4 4 2\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.848644 Mn\n0.333333 0.666667 0.151356 Mn\n0.666667 0.333333 0.651356 Mn\n0.333333 0.666667 0.348644 Mn\n0.666667 0.333333 0.113102 Bi\n0.666667 0.333333 0.386898 Bi\n0.333333 0.666667 0.613102 Bi\n0.333333 0.666667 0.886898 Bi\n0.666667 0.333333 0.750000 O\n0.333333 0.666667 0.250000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Mn-O",
"density": 6.703571988757607,
"density_atomic": 0.0345256360799707,
"volume": 405.4957877552847,
"volume_molar": 17.44251936749578,
"formula_full": "Ba4 Mn4 Bi4 O2",
"formula_reduced": "Ba2Mn2Bi2O",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 1.861658360394088,
"spacegroup": 194
},
{
"id": "jvasp-112420",
"created_at": "2022-09-04T14:38:41.087541Z",
"updated_at": "2022-09-04T14:38:41.087570Z",
"structure_string": "Ba4 Mn4 F20\n1.0\n4.825383 -0.000000 0.000000\n0.000000 5.831870 0.000000\n-0.000000 -0.000000 14.216618\nBa Mn F\n4 4 20\ndirect\n0.736134 0.627599 0.660938 Ba\n0.236135 0.872401 0.339062 Ba\n0.263865 0.127599 0.839062 Ba\n0.763865 0.372401 0.160938 Ba\n0.347672 0.113539 0.584556 Mn\n0.847671 0.386461 0.415444 Mn\n0.652328 0.613539 0.915444 Mn\n0.152328 0.886461 0.084556 Mn\n0.288950 0.644787 0.160166 F\n0.657612 0.116517 0.663905 F\n0.157612 0.383483 0.336095 F\n0.052369 0.128168 0.498920 F\n0.842387 0.883483 0.163905 F\n0.552369 0.371832 0.501080 F\n0.788950 0.855213 0.839834 F\n0.342387 0.616518 0.836095 F\n0.711049 0.144787 0.339834 F\n0.202728 0.868908 0.676832 F\n0.797272 0.368908 0.823168 F\n0.297272 0.131092 0.176832 F\n0.447630 0.871832 0.998920 F\n0.702727 0.631092 0.323168 F\n0.494838 0.384585 0.988455 F\n-0.005162 0.115415 0.011545 F\n0.505162 0.884585 0.511545 F\n0.005162 0.615415 0.488455 F\n0.211050 0.355213 0.660166 F\n0.947630 0.628168 0.001080 F\n",
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],
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"density_atomic": 0.06998776307673293,
"volume": 400.06993750180953,
"volume_molar": 8.604562419572499,
"formula_full": "Ba4 Mn4 F20",
"formula_reduced": "BaMnF5",
"formula_anonymous": "ABC5",
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"spacegroup": 19
},
{
"id": "jvasp-59257",
"created_at": "2022-09-04T14:38:34.134938Z",
"updated_at": "2022-09-04T14:38:34.134952Z",
"structure_string": "Ba4 Mn4 O12\n1.0\n2.843370 -4.924861 0.000000\n2.843370 4.924861 -0.000000\n-0.000000 -0.000000 9.289302\nBa Mn O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.887329 Mn\n0.666667 0.333333 0.612670 Mn\n0.333333 0.666667 0.387329 Mn\n0.333333 0.666667 0.112671 Mn\n0.500000 0.500000 0.500000 O\n0.625377 0.812689 0.250000 O\n0.812689 0.625377 0.750000 O\n0.374623 0.187311 0.750000 O\n0.000000 0.500000 0.500000 O\n0.187311 0.374623 0.250000 O\n0.812689 0.187311 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.187311 0.812689 0.250000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.134172644469468,
"density_atomic": 0.07687578498305586,
"volume": 260.15994509074847,
"volume_molar": 7.833599047251791,
"formula_full": "Ba4 Mn4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 194
},
{
"id": "jvasp-10239",
"created_at": "2022-09-04T14:38:13.111926Z",
"updated_at": "2022-09-04T14:38:13.111944Z",
"structure_string": "Ba4 Mn4 S8\n1.0\n4.151679 0.000000 0.000000\n0.000000 7.065082 0.000000\n0.000000 0.000000 14.010768\nBa Mn S\n4 4 8\ndirect\n0.250000 0.715323 0.627937 Ba\n0.750000 0.284677 0.372063 Ba\n0.250000 0.215323 0.872063 Ba\n0.750000 0.784677 0.127937 Ba\n0.750000 0.230170 0.634773 Mn\n0.750000 0.730170 0.865227 Mn\n0.250000 0.769830 0.365227 Mn\n0.250000 0.269830 0.134773 Mn\n0.250000 0.527833 0.244241 S\n0.750000 0.472167 0.755760 S\n0.250000 0.027833 0.255759 S\n0.750000 0.972167 0.744241 S\n0.250000 0.755223 0.953120 S\n0.750000 0.744777 0.453120 S\n0.250000 0.255223 0.546880 S\n0.750000 0.244777 0.046880 S\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.143962348481079,
"density_atomic": 0.038932928013982994,
"volume": 410.9631824827946,
"volume_molar": 15.46798832555597,
"formula_full": "Ba4 Mn4 S8",
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"spacegroup": 62
},
{
"id": "jvasp-11811",
"created_at": "2022-09-04T14:37:37.875556Z",
"updated_at": "2022-09-04T14:37:37.875585Z",
"structure_string": "Ba4 Mn4 Sb4 O2\n1.0\n2.363380 -4.093494 -0.000000\n2.363380 4.093494 0.000000\n0.000000 -0.000000 19.923642\nBa Mn Sb O\n4 4 4 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.149354 Mn\n0.666667 0.333333 0.350646 Mn\n0.333333 0.666667 0.850646 Mn\n0.333333 0.666667 0.649354 Mn\n0.666667 0.333333 0.614038 Sb\n0.666667 0.333333 0.885962 Sb\n0.333333 0.666667 0.385962 Sb\n0.333333 0.666667 0.114038 Sb\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"Sb",
"O"
],
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"density": 5.548452782021036,
"density_atomic": 0.03631630011160152,
"volume": 385.50182581863817,
"volume_molar": 16.582473273691722,
"formula_full": "Ba4 Mn4 Sb4 O2",
"formula_reduced": "Ba2Mn2Sb2O",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.076113160394089,
"spacegroup": 194
}
]
}