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{
"id": "jvasp-39246",
"created_at": "2022-09-04T14:37:57.593923Z",
"updated_at": "2022-09-04T14:37:57.593946Z",
"structure_string": "Nd2 Bi1 O2\n1.0\n-2.010710 2.010710 6.964206\n2.010710 -2.010710 6.964206\n2.010710 2.010710 -6.964206\nNd Bi O\n2 1 2\ndirect\n0.335279 0.335279 0.000000 Nd\n0.664722 0.664722 0.000000 Nd\n0.000000 0.000000 0.000000 Bi\n0.750001 0.250000 0.500001 O\n0.250000 0.750001 0.500001 O\n",
"nsites": 5,
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"elements": [
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"volume": 112.62387763208578,
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{
"id": "jvasp-38655",
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"updated_at": "2022-09-04T14:37:52.928726Z",
"structure_string": "K2 Pt1 C2\n1.0\n2.555797 -4.426771 0.000000\n2.555797 4.426771 -0.000000\n0.000000 -0.000000 5.228005\nK Pt C\n2 1 2\ndirect\n0.333334 0.666667 0.720615 K\n0.666667 0.333334 0.279384 K\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.621353 C\n0.000000 0.000000 0.378646 C\n",
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"volume": 118.29854474106847,
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"formula_full": "K2 Pt1 C2",
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},
{
"id": "jvasp-56493",
"created_at": "2022-09-04T14:37:46.258960Z",
"updated_at": "2022-09-04T14:37:46.258979Z",
"structure_string": "Nd1 Cr2 Si2\n1.0\n3.943337 0.083201 -0.052022\n0.058986 3.749018 1.205995\n-2.045578 -0.037962 5.744428\nNd Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.703938 0.796253 0.500203 Cr\n0.296064 0.203747 0.499798 Cr\n0.354026 0.596872 0.757190 Si\n0.645976 0.403129 0.242811 Si\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Cr-Nd-Si",
"density": 5.983968931610978,
"density_atomic": 0.05919133973743139,
"volume": 84.47181669108433,
"volume_molar": 10.174023407332546,
"formula_full": "Nd1 Cr2 Si2",
"formula_reduced": "Nd(CrSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.652138699999999,
"spacegroup": 12
},
{
"id": "jvasp-16902",
"created_at": "2022-09-04T14:38:01.452731Z",
"updated_at": "2022-09-04T14:38:01.452757Z",
"structure_string": "Er1 Al2 Ge2\n1.0\n2.137453 -3.702178 0.000000\n2.137453 3.702178 -0.000000\n0.000000 -0.000000 6.542034\nEr Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.666666 0.333332 0.648043 Al\n0.333332 0.666666 0.351956 Al\n0.666666 0.333332 0.254175 Ge\n0.333332 0.666666 0.745825 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Al",
"Ge"
],
"chemical_system": "Al-Er-Ge",
"density": 5.877990444159268,
"density_atomic": 0.04829179431032001,
"volume": 103.53725868768339,
"volume_molar": 12.470318914435246,
"formula_full": "Er1 Al2 Ge2",
"formula_reduced": "Er(AlGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.2626814999999998,
"spacegroup": 164
},
{
"id": "jvasp-17224",
"created_at": "2022-09-04T14:37:44.332783Z",
"updated_at": "2022-09-04T14:37:44.332804Z",
"structure_string": "Lu1 Mn2 Ge2\n1.0\n3.671194 -0.000000 -1.270761\n-0.439865 3.644747 -1.270761\n0.033814 0.038141 6.036060\nLu Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.249998 0.750000 0.500000 Mn\n0.749998 0.250000 0.500000 Mn\n0.617541 0.617543 0.235085 Ge\n0.382456 0.382457 0.764914 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Mn",
"Ge"
],
"chemical_system": "Ge-Lu-Mn",
"density": 8.804490191476644,
"density_atomic": 0.06163570441130575,
"volume": 81.12181158236032,
"volume_molar": 9.770539361103443,
"formula_full": "Lu1 Mn2 Ge2",
"formula_reduced": "Lu(MnGe)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-30393",
"created_at": "2022-09-04T14:38:03.970914Z",
"updated_at": "2022-09-04T14:38:03.970934Z",
"structure_string": "Li2 Ni1 O2\n1.0\n-3.054718 -0.000000 -0.000000\n-1.527360 2.645463 -0.000000\n-0.000000 1.763642 -6.191777\nLi Ni O\n2 1 2\ndirect\n0.763670 0.472662 0.291006 Li\n0.236332 0.527335 0.708995 Li\n0.000000 0.000000 0.000000 Ni\n0.602698 0.794605 0.808090 O\n0.397304 0.205393 0.191910 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 3.4704478759437096,
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"volume": 50.036638112947216,
"volume_molar": 6.026553557466978,
"formula_full": "Li2 Ni1 O2",
"formula_reduced": "Li2NiO2",
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"spacegroup": 166
},
{
"id": "jvasp-41532",
"created_at": "2022-09-04T14:37:45.019394Z",
"updated_at": "2022-09-04T14:37:45.019419Z",
"structure_string": "Tm4 Mg2 Ge4\n1.0\n7.161448 0.000000 0.000000\n0.000000 7.161448 0.000000\n0.000000 0.000000 4.175597\nTm Mg Ge\n4 2 4\ndirect\n0.176874 0.323126 0.500000 Tm\n0.323126 0.823127 0.500000 Tm\n0.676874 0.176874 0.500000 Tm\n0.823127 0.676874 0.500000 Tm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.125432 0.625432 0.000000 Ge\n0.374568 0.125432 0.000000 Ge\n0.625432 0.874568 0.000000 Ge\n0.874568 0.374568 0.000000 Ge\n",
"nsites": 10,
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"elements": [
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"Mg",
"Ge"
],
"chemical_system": "Ge-Mg-Tm",
"density": 7.869642692271691,
"density_atomic": 0.04669600614785805,
"volume": 214.15107682520085,
"volume_molar": 12.896479285469333,
"formula_full": "Tm4 Mg2 Ge4",
"formula_reduced": "Tm2MgGe2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.5824318899999998,
"spacegroup": 127
},
{
"id": "jvasp-21748",
"created_at": "2022-09-04T14:37:44.896202Z",
"updated_at": "2022-09-04T14:37:44.896219Z",
"structure_string": "Nd4 Cd2 Ni4\n1.0\n7.519419 0.000000 0.000000\n-0.000000 7.519419 -0.000000\n0.000000 0.000000 3.808188\nNd Cd Ni\n4 2 4\ndirect\n0.322645 0.822645 0.500000 Nd\n0.822645 0.677355 0.500000 Nd\n0.177355 0.322645 0.500000 Nd\n0.677355 0.177355 0.500000 Nd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.383045 0.116955 0.000000 Ni\n0.883045 0.383045 0.000000 Ni\n0.116955 0.616955 0.000000 Ni\n0.616955 0.883045 0.000000 Ni\n",
"nsites": 10,
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"elements": [
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"Cd",
"Ni"
],
"chemical_system": "Cd-Nd-Ni",
"density": 7.993888760136213,
"density_atomic": 0.046442228291595826,
"volume": 215.32127909998664,
"volume_molar": 12.966950513633655,
"formula_full": "Nd4 Cd2 Ni4",
"formula_reduced": "Nd2CdNi2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.6485555100000002,
"spacegroup": 127
},
{
"id": "jvasp-54737",
"created_at": "2022-09-04T14:37:52.489836Z",
"updated_at": "2022-09-04T14:37:52.489856Z",
"structure_string": "Be4 H8 O8\n1.0\n4.808533 0.000000 0.000000\n0.000000 4.810050 0.000000\n0.000000 0.000000 5.844828\nBe H O\n4 8 8\ndirect\n0.080811 0.169316 0.874994 Be\n0.580811 0.330684 0.125007 Be\n0.419188 0.830684 0.374993 Be\n0.919188 0.669316 0.625007 Be\n0.825598 0.243045 0.553069 H\n0.325599 0.256955 0.446931 H\n0.174401 0.743045 0.946931 H\n0.674401 0.756955 0.053069 H\n0.492820 0.575319 0.696869 H\n0.507180 0.075319 0.803131 H\n0.007180 0.424682 0.196869 H\n-0.007180 0.924682 0.303131 H\n0.474454 0.168544 0.356765 O\n0.918792 0.275795 0.106761 O\n0.418792 0.224205 0.893240 O\n0.581207 0.724205 0.606761 O\n0.081207 0.775795 0.393239 O\n0.025546 0.831456 0.856765 O\n0.525545 0.668544 0.143235 O\n0.974454 0.331456 0.643236 O\n",
"nsites": 20,
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"elements": [
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"H",
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],
"chemical_system": "Be-H-O",
"density": 2.1140479584665823,
"density_atomic": 0.1479435612069036,
"volume": 135.18668765874432,
"volume_molar": 4.070566309795566,
"formula_full": "Be4 H8 O8",
"formula_reduced": "Be(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.15326462,
"spacegroup": 92
},
{
"id": "jvasp-5338",
"created_at": "2022-09-04T14:37:45.442661Z",
"updated_at": "2022-09-04T14:37:45.442681Z",
"structure_string": "Nb2 S4 Cl4\n1.0\n5.880474 -0.000000 2.253591\n2.940237 5.602928 1.126796\n0.012120 -0.000000 6.683784\nNb S Cl\n2 4 4\ndirect\n0.870214 0.259572 0.000000 Nb\n0.129785 0.740429 0.000000 Nb\n0.846197 0.000000 0.328760 S\n0.153802 0.000000 0.671240 S\n0.346897 0.000000 0.856745 S\n0.653103 0.000000 0.143254 S\n0.015141 0.414510 0.232546 Cl\n0.570349 0.414510 0.767454 Cl\n0.984858 0.585491 0.767454 Cl\n0.429651 0.585491 0.232546 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"S",
"Cl"
],
"chemical_system": "Cl-Nb-S",
"density": 3.4399830295817466,
"density_atomic": 0.04544144450740479,
"volume": 220.063426865105,
"volume_molar": 13.252529327096278,
"formula_full": "Nb2 S4 Cl4",
"formula_reduced": "Nb(SCl)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.803009507,
"spacegroup": 12
},
{
"id": "jvasp-17240",
"created_at": "2022-09-04T14:38:01.876131Z",
"updated_at": "2022-09-04T14:38:01.876157Z",
"structure_string": "Sm1 Mn2 Si2\n1.0\n3.718918 0.000000 -1.314493\n-0.464622 3.689780 -1.314493\n-0.002139 -0.002426 5.911911\nSm Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.249999 0.500000 Mn\n0.250000 0.749999 0.500000 Mn\n0.623378 0.623378 0.246757 Si\n0.376622 0.376621 0.753244 Si\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.478542655783865,
"density_atomic": 0.06165268895566991,
"volume": 81.09946353832429,
"volume_molar": 9.767847699765532,
"formula_full": "Sm1 Mn2 Si2",
"formula_reduced": "Sm(MnSi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-46993",
"created_at": "2022-09-04T14:38:02.686874Z",
"updated_at": "2022-09-04T14:38:02.686897Z",
"structure_string": "Na2 Ni1 O2\n1.0\n-2.869769 0.000849 -0.005107\n-0.001256 -4.557746 -0.007116\n1.426967 2.271372 4.749037\nNa Ni O\n2 1 2\ndirect\n0.320402 0.819015 0.646743 Na\n0.673040 0.171610 0.351958 Na\n0.996721 0.495303 0.999362 Ni\n0.628250 0.626838 0.262437 O\n0.365209 0.363807 0.736294 O\n",
"nsites": 5,
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],
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"formula_full": "Na2 Ni1 O2",
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"spacegroup": 71
}
]
}