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{
"id": "jvasp-90624",
"created_at": "2022-09-04T14:36:16.024076Z",
"updated_at": "2022-09-04T14:36:16.024111Z",
"structure_string": "Sm2 Mn2 Ge4\n1.0\n0.000000 -0.000000 -4.471078\n-4.357449 0.000000 0.000000\n2.178724 8.077618 -0.000000\nSm Mn Ge\n2 2 4\ndirect\n0.750000 0.104992 0.209984 Sm\n0.250000 0.895010 0.790017 Sm\n0.750000 0.309107 0.618212 Mn\n0.250000 0.690894 0.381788 Mn\n0.750000 0.454982 0.909961 Ge\n0.250000 0.545019 0.090039 Ge\n0.750000 0.745392 0.490781 Ge\n0.250000 0.254609 0.509219 Ge\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ge-Mn-Sm",
"density": 7.398368138720652,
"density_atomic": 0.0508349167627675,
"volume": 157.3721471274122,
"volume_molar": 11.846465271308825,
"formula_full": "Sm2 Mn2 Ge4",
"formula_reduced": "SmMnGe2",
"formula_anonymous": "ABC2",
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"spacegroup": 63
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{
"id": "jvasp-122039",
"created_at": "2022-09-04T14:38:55.016504Z",
"updated_at": "2022-09-04T14:38:55.016531Z",
"structure_string": "Sm2 Mn2 Fe15\n1.0\n6.233756 0.027801 0.800117\n0.707495 6.193540 0.800117\n0.031019 0.027801 6.284817\nSm Mn Fe\n2 2 15\ndirect\n0.654465 0.654464 0.654465 Sm\n0.345537 0.345536 0.345536 Sm\n0.909197 0.909195 0.909196 Mn\n0.090805 0.090805 0.090805 Mn\n0.663927 0.663926 0.152894 Fe\n0.336075 0.847106 0.336075 Fe\n0.847108 0.336074 0.336075 Fe\n0.336075 0.336074 0.847107 Fe\n0.291958 0.708043 0.000000 Fe\n0.708043 -0.000000 0.291958 Fe\n0.291958 -0.000000 0.708043 Fe\n0.152894 0.663926 0.663926 Fe\n0.000001 0.708043 0.291958 Fe\n0.708043 0.291957 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 -0.000000 0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.000000 0.291957 0.708043 Fe\n0.663927 0.152893 0.663926 Fe\n",
"nsites": 19,
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"elements": [
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"Mn",
"Fe"
],
"chemical_system": "Fe-Mn-Sm",
"density": 8.556425304509009,
"density_atomic": 0.07843103652073972,
"volume": 242.25103789079444,
"volume_molar": 7.678262365444513,
"formula_full": "Sm2 Mn2 Fe15",
"formula_reduced": "Sm2Mn2Fe15",
"formula_anonymous": "A2B2C15",
"energy_above_hull": 4.1831581438294,
"spacegroup": 166
},
{
"id": "jvasp-89935",
"created_at": "2022-09-04T14:35:51.005791Z",
"updated_at": "2022-09-04T14:35:51.005813Z",
"structure_string": "Sm2 Mn1 Ga6\n1.0\n-4.402696 -4.402696 0.000000\n-4.402696 0.000000 -4.402696\n-0.000000 -4.402696 -4.402696\nSm Mn Ga\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750001 0.750001 0.750001 Sm\n0.500000 0.500000 0.500000 Mn\n0.780687 0.219314 0.219314 Ga\n0.780687 0.219314 0.780687 Ga\n0.780687 0.780687 0.219314 Ga\n0.219314 0.780687 0.780687 Ga\n0.219314 0.780687 0.219314 Ga\n0.219314 0.219314 0.780687 Ga\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sm",
"Mn",
"Ga"
],
"chemical_system": "Ga-Mn-Sm",
"density": 7.530117380700573,
"density_atomic": 0.05272983551151765,
"volume": 170.68135928537367,
"volume_molar": 11.420746341385037,
"formula_full": "Sm2 Mn1 Ga6",
"formula_reduced": "Sm2MnGa6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.5531709934865903,
"spacegroup": 225
},
{
"id": "jvasp-36064",
"created_at": "2022-09-04T14:37:17.401569Z",
"updated_at": "2022-09-04T14:37:17.401590Z",
"structure_string": "Sm2 Mn12 P7\n1.0\n0.000000 9.332538 0.000552\n3.645639 0.000000 0.000000\n0.000000 -4.665617 -8.082270\nSm Mn P\n2 12 7\ndirect\n0.666664 0.500000 0.333332 Sm\n0.333332 0.000000 0.666667 Sm\n0.895228 0.500000 0.121921 Mn\n0.226690 0.500000 0.104770 Mn\n0.878082 0.500000 0.773309 Mn\n0.392951 0.500000 0.437165 Mn\n0.044212 0.500000 0.607048 Mn\n0.562837 0.500000 0.955788 Mn\n0.155159 0.000000 0.274699 Mn\n0.119539 0.000000 0.844838 Mn\n0.952133 0.000000 0.375542 Mn\n0.423408 0.000000 0.047868 Mn\n0.624459 0.000000 0.576594 Mn\n0.725305 0.000000 0.880463 Mn\n0.408273 0.000000 0.291825 P\n0.279756 0.500000 0.875619 P\n0.124381 0.500000 0.404137 P\n0.595863 0.500000 0.720245 P\n0.000001 0.000000 -0.000000 P\n0.883550 0.000000 0.591725 P\n0.708180 0.000000 0.116454 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Sm",
"Mn",
"P"
],
"chemical_system": "Mn-P-Sm",
"density": 7.106523116557522,
"density_atomic": 0.07637080008990174,
"volume": 274.97420447709516,
"volume_molar": 7.885396974905187,
"formula_full": "Sm2 Mn12 P7",
"formula_reduced": "Sm2Mn12P7",
"formula_anonymous": "A2B7C12",
"energy_above_hull": 4.481935387931034,
"spacegroup": 174
},
{
"id": "jvasp-33858",
"created_at": "2022-09-04T14:37:57.908132Z",
"updated_at": "2022-09-04T14:37:57.908156Z",
"structure_string": "Sm2 Mg6\n1.0\n6.735777 0.000000 -0.000000\n-3.367889 5.833354 0.000000\n0.000000 0.000000 5.190008\nSm Mg\n2 6\ndirect\n0.666668 0.333333 0.250001 Sm\n0.333333 0.666666 0.750000 Sm\n0.163263 0.326525 0.250001 Mg\n0.163263 0.836736 0.250001 Mg\n0.673473 0.836736 0.250001 Mg\n0.326527 0.163263 0.750000 Mg\n0.836737 0.163263 0.750000 Mg\n0.836737 0.673473 0.750000 Mg\n",
"nsites": 8,
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"elements": [
"Sm",
"Mg"
],
"chemical_system": "Mg-Sm",
"density": 3.636177964653838,
"density_atomic": 0.039229784864625326,
"volume": 203.92668549181465,
"volume_molar": 15.350940059399472,
"formula_full": "Sm2 Mg6",
"formula_reduced": "SmMg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.1816448875,
"spacegroup": 194
},
{
"id": "jvasp-14762",
"created_at": "2022-09-04T14:36:51.499503Z",
"updated_at": "2022-09-04T14:36:51.499525Z",
"structure_string": "Sm2 Mg4\n1.0\n5.250332 0.000000 3.031280\n1.750110 4.950060 3.031280\n-0.000000 0.000000 6.062561\nSm Mg\n2 4\ndirect\n0.875000 0.875000 0.875000 Sm\n0.125000 0.125000 0.125000 Sm\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.500000 0.500000 Mg\n0.500000 -0.000000 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sm",
"Mg"
],
"chemical_system": "Mg-Sm",
"density": 4.193854335481456,
"density_atomic": 0.03808008414926901,
"volume": 157.5626770277286,
"volume_molar": 15.81441032639,
"formula_full": "Sm2 Mg4",
"formula_reduced": "SmMg2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.3293664416666666,
"spacegroup": 227
},
{
"id": "jvasp-113132",
"created_at": "2022-09-04T14:38:46.544943Z",
"updated_at": "2022-09-04T14:38:46.544977Z",
"structure_string": "Sm2 Mg2 Mn2 S8\n1.0\n6.722572 -0.000830 4.046217\n2.303770 6.179938 3.772421\n0.011081 -0.014425 7.602307\nSm Mg Mn S\n2 2 2 8\ndirect\n0.500002 0.500005 0.499993 Sm\n-0.000003 0.499997 0.500007 Sm\n0.874291 0.875874 0.875625 Mg\n0.125712 0.124124 0.124373 Mg\n0.499997 0.499999 -0.000002 Mn\n0.500001 0.000005 0.499998 Mn\n0.708845 0.761082 0.761056 S\n0.270870 0.227845 0.729828 S\n0.271489 0.729726 0.227896 S\n0.730793 0.238679 0.239232 S\n0.728501 0.270277 0.772104 S\n0.269209 0.761318 0.760771 S\n0.291154 0.238910 0.238955 S\n0.729137 0.772161 0.270169 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mg",
"Mn",
"S"
],
"chemical_system": "Mg-Mn-S-Sm",
"density": 3.763343817808624,
"density_atomic": 0.04433084266878106,
"volume": 315.8072158610052,
"volume_molar": 13.584539335276272,
"formula_full": "Sm2 Mg2 Mn2 S8",
"formula_reduced": "SmMgMnS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.8425850237684729,
"spacegroup": 74
},
{
"id": "jvasp-29739",
"created_at": "2022-09-04T14:38:00.890979Z",
"updated_at": "2022-09-04T14:38:00.891013Z",
"structure_string": "Sm2 Mg2 F8\n1.0\n3.739700 -0.000000 -1.026864\n0.000000 5.656723 0.000000\n0.144896 0.000000 7.850867\nSm Mg F\n2 2 8\ndirect\n0.673744 0.750000 0.347488 Sm\n0.326257 0.250000 0.652513 Sm\n0.083506 0.250000 0.167012 Mg\n0.916495 0.750000 0.832989 Mg\n0.000000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.192136 0.494548 0.384272 F\n0.807865 0.505452 0.615729 F\n0.386254 0.750000 0.772507 F\n0.613747 0.250000 0.227494 F\n0.192136 0.005452 0.384272 F\n0.807865 0.994547 0.615729 F\n",
"nsites": 12,
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"elements": [
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"Mg",
"F"
],
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"density": 4.987088684781778,
"density_atomic": 0.07188969024583514,
"volume": 166.92240513159268,
"volume_molar": 8.376918497501645,
"formula_full": "Sm2 Mg2 F8",
"formula_reduced": "SmMgF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-37272",
"created_at": "2022-09-04T14:38:00.860197Z",
"updated_at": "2022-09-04T14:38:00.860224Z",
"structure_string": "Sm2 Mg1 Tl1\n1.0\n0.000000 3.821542 3.821542\n3.821542 -0.000000 3.821542\n3.821542 3.821542 -0.000000\nSm Mg Tl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Mg\n0.749999 0.749999 0.749999 Tl\n",
"nsites": 4,
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"elements": [
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"Mg",
"Tl"
],
"chemical_system": "Mg-Sm-Tl",
"density": 7.875786537772565,
"density_atomic": 0.03583555085371341,
"volume": 111.6209993904839,
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"formula_full": "Sm2 Mg1 Tl1",
"formula_reduced": "Sm2MgTl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.40991221875,
"spacegroup": 225
},
{
"id": "jvasp-39030",
"created_at": "2022-09-04T14:37:55.533491Z",
"updated_at": "2022-09-04T14:37:55.533508Z",
"structure_string": "Sm2 Mg1 Ru1\n1.0\n-0.000000 3.600852 3.600852\n3.600852 -0.000000 3.600852\n3.600852 3.600852 0.000000\nSm Mg Ru\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Mg\n0.749999 0.749999 0.749999 Ru\n",
"nsites": 4,
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"elements": [
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"Mg",
"Ru"
],
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"density": 7.577216999129994,
"density_atomic": 0.04283651988743801,
"volume": 93.37826720076336,
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"formula_full": "Sm2 Mg1 Ru1",
"formula_reduced": "Sm2MgRu",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-37271",
"created_at": "2022-09-04T14:38:06.043247Z",
"updated_at": "2022-09-04T14:38:06.043273Z",
"structure_string": "Sm2 Mg1 Ir1\n1.0\n-0.000000 3.605695 3.605695\n3.605695 0.000000 3.605695\n3.605695 3.605695 -0.000000\nSm Mg Ir\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.750001 0.750001 0.750001 Mg\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.161064083439982,
"density_atomic": 0.04266414362400675,
"volume": 93.75554412275216,
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"formula_full": "Sm2 Mg1 Ir1",
"formula_reduced": "Sm2MgIr",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-101412",
"created_at": "2022-09-04T14:36:50.629319Z",
"updated_at": "2022-09-04T14:36:50.629329Z",
"structure_string": "Sm2 Mg1 In1\n1.0\n4.659976 -0.000000 2.690438\n1.553326 4.393467 2.690438\n-0.000000 -0.000000 5.380877\nSm Mg In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750001 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500000 0.500000 In\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.629834216570803,
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"volume": 110.16512039547221,
"volume_molar": 16.58574654659701,
"formula_full": "Sm2 Mg1 In1",
"formula_reduced": "Sm2MgIn",
"formula_anonymous": "ABC2",
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"spacegroup": 225
}
]
}