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{
"id": "jvasp-10815",
"created_at": "2022-09-04T14:37:12.217026Z",
"updated_at": "2022-09-04T14:37:12.217051Z",
"structure_string": "Mg1 Co4 S8\n1.0\n6.680892 0.063636 0.044998\n3.395556 5.881275 0.000000\n3.395556 1.960425 5.544920\nMg Co S\n1 4 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000001 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000001 0.500000 Co\n0.262844 0.262894 0.262894 S\n0.262844 0.262894 0.711370 S\n0.262844 0.711370 0.262894 S\n0.716212 0.261262 0.261262 S\n0.283788 0.738738 0.738738 S\n0.737157 0.737106 0.288630 S\n0.737156 0.288631 0.737107 S\n0.737157 0.737107 0.737107 S\n",
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{
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"structure_string": "B1 Se3\n1.0\n5.632028 0.307672 -0.106523\n1.621002 -6.272992 -0.346508\n-0.980455 -0.095925 -2.875334\nB Se\n1 3\ndirect\n0.565813 0.329768 0.742120 B\n0.929835 0.133197 -0.003781 Se\n0.435517 0.170507 0.165365 Se\n0.519618 0.640459 0.708307 Se\n",
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{
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"created_at": "2022-09-04T14:36:08.344669Z",
"updated_at": "2022-09-04T14:36:08.344695Z",
"structure_string": "Ba4 Mg1 Ti1\n1.0\n0.000000 5.065537 5.065537\n5.065537 -0.000000 5.065537\n5.065537 5.065537 0.000000\nBa Mg Ti\n4 1 1\ndirect\n0.123872 0.625376 0.625376 Ba\n0.625376 0.625376 0.625376 Ba\n0.625376 0.123872 0.625376 Ba\n0.625376 0.625376 0.123872 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Ti\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.023080476944244706,
"volume": 259.95996592679364,
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"formula_full": "Ba4 Mg1 Ti1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-111126",
"created_at": "2022-09-04T14:38:37.484949Z",
"updated_at": "2022-09-04T14:38:37.484977Z",
"structure_string": "Mg2 Mn2 N4\n1.0\n3.206302 -0.000000 -4.364070\n-3.206302 3.206303 -0.000001\n-0.000000 0.000000 8.728139\nMg Mn N\n2 2 4\ndirect\n-0.000000 0.500000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n-0.000000 0.500000 0.750000 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.499999 0.946996 0.125000 N\n0.500000 0.053003 0.625000 N\n0.606004 0.553002 0.428003 N\n0.393995 0.446997 0.821997 N\n",
"nsites": 8,
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"elements": [
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"N"
],
"chemical_system": "Mg-Mn-N",
"density": 3.969829457892059,
"density_atomic": 0.08915780043570222,
"volume": 89.72854826952967,
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"formula_full": "Mg2 Mn2 N4",
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"formula_anonymous": "ABC2",
"energy_above_hull": 3.258640697844827,
"spacegroup": 122
},
{
"id": "jvasp-110148",
"created_at": "2022-09-04T14:38:27.166282Z",
"updated_at": "2022-09-04T14:38:27.166307Z",
"structure_string": "Ti3 Co1 S6\n1.0\n5.216596 -0.012258 3.907391\n1.948396 4.839089 3.907391\n-0.018196 -0.012258 6.517687\nTi Co S\n3 1 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.170450 0.170450 0.170450 Ti\n0.829551 0.829550 0.829550 Ti\n0.000000 0.000000 0.000000 Co\n0.593314 0.251230 0.918027 S\n0.918028 0.593314 0.251230 S\n0.251231 0.918027 0.593314 S\n0.748770 0.081973 0.406686 S\n0.081973 0.406686 0.748770 S\n0.406687 0.748769 0.081973 S\n",
"nsites": 10,
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"elements": [
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"Co",
"S"
],
"chemical_system": "Co-S-Ti",
"density": 3.969971793017457,
"density_atomic": 0.060537513937434784,
"volume": 165.18682961336916,
"volume_molar": 9.947783396298453,
"formula_full": "Ti3 Co1 S6",
"formula_reduced": "Ti3CoS6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 2.99840359,
"spacegroup": 148
},
{
"id": "jvasp-65685",
"created_at": "2022-09-04T14:36:06.203567Z",
"updated_at": "2022-09-04T14:36:06.203582Z",
"structure_string": "Ba2 Li1 Zn1\n1.0\n-0.000000 4.171108 4.171108\n4.171108 -0.000000 4.171108\n4.171108 4.171108 -0.000000\nBa Li Zn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 4,
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"elements": [
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"Li",
"Zn"
],
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"density": 3.9700801817657045,
"density_atomic": 0.02755977647674573,
"volume": 145.1390581260738,
"volume_molar": 21.851195945225953,
"formula_full": "Ba2 Li1 Zn1",
"formula_reduced": "Ba2LiZn",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-64496",
"created_at": "2022-09-04T14:36:12.948332Z",
"updated_at": "2022-09-04T14:36:12.948361Z",
"structure_string": "Ba4 Mg1 Cu1\n1.0\n-0.000000 5.107614 5.107614\n5.107614 -0.000000 5.107614\n5.107614 5.107614 -0.000000\nBa Mg Cu\n4 1 1\ndirect\n0.126142 0.624619 0.624619 Ba\n0.624619 0.624619 0.624619 Ba\n0.624619 0.126142 0.624619 Ba\n0.624619 0.624619 0.126142 Ba\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 6,
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"elements": [
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"Mg",
"Cu"
],
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"density": 3.970203041057651,
"density_atomic": 0.022514745833261445,
"volume": 266.49201569649034,
"volume_molar": 26.747540499006572,
"formula_full": "Ba4 Mg1 Cu1",
"formula_reduced": "Ba4MgCu",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-44480",
"created_at": "2022-09-04T14:36:55.706828Z",
"updated_at": "2022-09-04T14:36:55.706860Z",
"structure_string": "Rb2 Fe2 O4\n1.0\n-0.000000 4.169523 4.169523\n4.169523 0.000000 4.169523\n0.000000 4.169523 -4.169523\nRb Fe O\n2 2 4\ndirect\n0.500000 0.000000 0.500000 Rb\n0.750000 0.500000 0.750000 Rb\n0.000000 0.000000 0.000000 Fe\n0.250000 0.500000 0.250000 Fe\n0.125000 0.250000 0.125000 O\n0.625000 0.250000 0.125000 O\n0.125000 0.750000 0.625000 O\n0.125000 0.750000 0.125000 O\n",
"nsites": 8,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Rb",
"density": 3.970247743524851,
"density_atomic": 0.05518243619432655,
"volume": 144.97366466075852,
"volume_molar": 10.913147688501567,
"formula_full": "Rb2 Fe2 O4",
"formula_reduced": "RbFeO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.4703731249999998,
"spacegroup": 227
},
{
"id": "jvasp-94386",
"created_at": "2022-09-04T14:36:12.209924Z",
"updated_at": "2022-09-04T14:36:12.209939Z",
"structure_string": "Mg3 Zn3\n1.0\n3.116395 0.000000 0.000000\n-1.558198 2.698877 -0.000000\n0.000000 0.000000 13.383699\nMg Zn\n3 3\ndirect\n0.000000 0.000000 0.007225 Mg\n0.000000 0.000000 0.676881 Mg\n0.333333 0.666668 0.483171 Mg\n0.333333 0.666668 0.841927 Zn\n0.000000 0.000000 0.318924 Zn\n0.333333 0.666668 0.171873 Zn\n",
"nsites": 6,
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"elements": [
"Mg",
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],
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"density": 3.9702588354390738,
"density_atomic": 0.05330150827944439,
"volume": 112.56717105534304,
"volume_molar": 11.29825581750456,
"formula_full": "Mg3 Zn3",
"formula_reduced": "MgZn",
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"spacegroup": 156
},
{
"id": "jvasp-23865",
"created_at": "2022-09-04T14:37:33.933019Z",
"updated_at": "2022-09-04T14:37:33.933027Z",
"structure_string": "Sr2 Cl2 F2\n1.0\n4.125880 0.000000 -0.000000\n-0.000000 4.125880 -0.000000\n0.000000 -0.000000 6.980932\nSr Cl F\n2 2 2\ndirect\n0.500000 0.000000 0.797495 Sr\n0.000000 0.500000 0.202505 Sr\n0.000000 0.500000 0.643908 Cl\n0.500000 0.000000 0.356092 Cl\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
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"elements": [
"Sr",
"Cl",
"F"
],
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"density": 3.9704448718954306,
"density_atomic": 0.05048991711508083,
"volume": 118.83560803485376,
"volume_molar": 11.92741264810127,
"formula_full": "Sr2 Cl2 F2",
"formula_reduced": "SrClF",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-22525",
"created_at": "2022-09-04T14:37:10.887343Z",
"updated_at": "2022-09-04T14:37:10.887368Z",
"structure_string": "Sr2 Cl2 F2\n1.0\n4.125880 -0.000000 0.000000\n-0.000000 4.125880 0.000000\n-0.000000 0.000000 6.980932\nSr Cl F\n2 2 2\ndirect\n0.750000 0.750000 0.797495 Sr\n0.250000 0.250000 0.202505 Sr\n0.250000 0.250000 0.643908 Cl\n0.750000 0.750000 0.356092 Cl\n0.250000 0.750000 0.000000 F\n0.750000 0.250000 0.000000 F\n",
"nsites": 6,
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"elements": [
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"density": 3.9704448718954306,
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"volume": 118.83560803485376,
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"spacegroup": 129
},
{
"id": "jvasp-96563",
"created_at": "2022-09-04T14:35:56.733253Z",
"updated_at": "2022-09-04T14:35:56.733270Z",
"structure_string": "Li8 Mg4 Mn12 O32\n1.0\n8.211596 -0.000000 0.000000\n0.000000 8.211596 0.000000\n-0.000000 -0.000000 8.211596\nLi Mg Mn O\n8 4 12 32\ndirect\n0.497337 0.997337 0.502664 Li\n0.247337 0.247337 0.247337 Li\n0.252664 0.752664 0.747337 Li\n0.747337 0.252664 0.752664 Li\n0.997337 0.502664 0.497337 Li\n0.752664 0.747337 0.252664 Li\n0.502664 0.497337 0.997337 Li\n0.002663 0.002663 0.002663 Li\n0.625000 0.625000 0.625000 Mg\n0.875000 0.375000 0.125000 Mg\n0.375000 0.125000 0.875000 Mg\n0.125000 0.875000 0.375000 Mg\n0.120188 0.129812 0.625000 Mn\n0.870189 0.125000 0.379812 Mn\n0.370188 0.375000 0.620189 Mn\n0.129812 0.625000 0.120188 Mn\n0.875000 0.879812 0.629812 Mn\n0.625000 0.120188 0.129812 Mn\n0.379812 0.870189 0.125000 Mn\n0.620189 0.370188 0.375000 Mn\n0.629812 0.875000 0.879812 Mn\n0.375000 0.620189 0.370188 Mn\n0.125000 0.379812 0.870189 Mn\n0.879812 0.629812 0.875000 Mn\n0.616175 0.883826 0.116175 O\n0.357918 0.376065 0.849372 O\n0.876066 0.650629 0.642083 O\n0.623935 0.349372 0.142083 O\n0.633825 0.133825 0.366175 O\n0.849372 0.357918 0.376065 O\n0.373935 0.607918 0.599372 O\n0.116175 0.616175 0.883826 O\n0.107918 0.900629 0.626065 O\n0.349372 0.142083 0.623935 O\n0.133825 0.366175 0.633825 O\n0.642083 0.876066 0.650629 O\n0.650629 0.642083 0.876066 O\n0.883826 0.116175 0.616175 O\n0.142083 0.623935 0.349372 O\n0.626065 0.107918 0.900629 O\n0.857918 0.123935 0.150628 O\n0.900629 0.626065 0.107918 O\n0.376065 0.849372 0.357918 O\n0.383825 0.383825 0.383825 O\n0.599372 0.373935 0.607918 O\n0.400629 0.873935 0.892083 O\n0.873935 0.892083 0.400629 O\n0.150628 0.857918 0.123935 O\n0.366175 0.633825 0.133825 O\n0.099372 0.126065 0.392083 O\n0.866175 0.866175 0.866175 O\n0.392083 0.099372 0.126065 O\n0.607918 0.599372 0.373935 O\n0.126065 0.392083 0.099372 O\n0.892083 0.400629 0.873935 O\n0.123935 0.150628 0.857918 O\n",
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],
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"density": 3.9705397695116953,
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"volume": 553.7104545727955,
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"formula_full": "Li8 Mg4 Mn12 O32",
"formula_reduced": "Li2MgMn3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.714900626724138,
"spacegroup": 212
}
]
}