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{
"id": "jvasp-66381",
"created_at": "2022-09-04T14:35:59.305852Z",
"updated_at": "2022-09-04T14:35:59.305872Z",
"structure_string": "Ba1 Zn1 Pb1\n1.0\n0.000000 3.904490 3.904490\n3.904490 0.000000 3.904490\n3.904490 3.904490 0.000000\nBa Zn Pb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Pb\n",
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{
"id": "jvasp-94278",
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"updated_at": "2022-09-04T14:35:59.294945Z",
"structure_string": "Pb2 Br2 F2\n1.0\n4.200765 -0.000000 -0.000000\n-0.000000 4.200765 0.000000\n-0.000000 0.000000 7.611201\nPb Br F\n2 2 2\ndirect\n0.749999 0.749999 0.806184 Pb\n0.250000 0.250000 0.193816 Pb\n0.749999 0.749999 0.351912 Br\n0.250000 0.250000 0.648088 Br\n0.250000 0.749999 0.000000 F\n0.749999 0.250000 0.000000 F\n",
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"formula_full": "Pb2 Br2 F2",
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"spacegroup": 129
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{
"id": "jvasp-105619",
"created_at": "2022-09-04T14:35:59.090483Z",
"updated_at": "2022-09-04T14:35:59.090509Z",
"structure_string": "K2 Na1 Nd1 Cl6\n1.0\n6.575465 0.000000 3.796347\n2.191821 6.199408 3.796347\n-0.000000 0.000000 7.592694\nK Na Nd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.748101 0.251900 0.251900 Cl\n0.251900 0.251900 0.748100 Cl\n0.251900 0.748101 0.748100 Cl\n0.251900 0.748101 0.251900 Cl\n0.748101 0.251900 0.748100 Cl\n0.748101 0.748101 0.251900 Cl\n",
"nsites": 10,
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"elements": [
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"Na",
"Nd",
"Cl"
],
"chemical_system": "Cl-K-Na-Nd",
"density": 2.4579936664864217,
"density_atomic": 0.032309289878577015,
"volume": 309.5085047545596,
"volume_molar": 18.639037820490874,
"formula_full": "K2 Na1 Nd1 Cl6",
"formula_reduced": "K2NaNdCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-66272",
"created_at": "2022-09-04T14:36:11.388800Z",
"updated_at": "2022-09-04T14:36:11.388826Z",
"structure_string": "Ba1 Sr1 Pb1\n1.0\n-0.000000 4.001524 4.001524\n4.001524 -0.000000 4.001524\n4.001524 4.001524 0.000000\nBa Sr Pb\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 3,
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"elements": [
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"Sr",
"Pb"
],
"chemical_system": "Ba-Pb-Sr",
"density": 5.5998233380962805,
"density_atomic": 0.023410731337810603,
"volume": 128.14635974890322,
"volume_molar": 25.723847209649783,
"formula_full": "Ba1 Sr1 Pb1",
"formula_reduced": "BaSrPb",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-64209",
"created_at": "2022-09-04T14:36:04.979338Z",
"updated_at": "2022-09-04T14:36:04.979358Z",
"structure_string": "Ba4 Mg1 Se1\n1.0\n-0.000000 5.067230 5.067230\n5.067230 -0.000000 5.067230\n5.067230 5.067230 0.000000\nBa Mg Se\n4 1 1\ndirect\n0.120989 0.626337 0.626337 Ba\n0.626337 0.626337 0.626337 Ba\n0.626337 0.120989 0.626337 Ba\n0.626337 0.626337 0.120989 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Se\n",
"nsites": 6,
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"elements": [
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"Mg",
"Se"
],
"chemical_system": "Ba-Mg-Se",
"density": 4.164245749652435,
"density_atomic": 0.023057350585119204,
"volume": 260.2207039291102,
"volume_molar": 26.11809512878978,
"formula_full": "Ba4 Mg1 Se1",
"formula_reduced": "Ba4MgSe",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66230",
"created_at": "2022-09-04T14:36:11.680273Z",
"updated_at": "2022-09-04T14:36:11.680302Z",
"structure_string": "Ba1 Mg1 Zn1\n1.0\n0.000000 3.908846 3.908846\n3.908846 0.000000 3.908846\n3.908846 3.908846 0.000000\nBa Mg Zn\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500001 0.500001 Zn\n",
"nsites": 3,
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"elements": [
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"Mg",
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"density": 3.1562959003184625,
"density_atomic": 0.02511571680687279,
"volume": 119.44711843458376,
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"formula_full": "Ba1 Mg1 Zn1",
"formula_reduced": "BaMgZn",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-14558",
"created_at": "2022-09-04T14:36:08.648920Z",
"updated_at": "2022-09-04T14:36:08.648937Z",
"structure_string": "Ca2 Sn2\n1.0\n4.459483 -0.000000 -1.706984\n-0.000000 4.373258 -0.000000\n-0.172512 0.000000 6.227984\nCa Sn\n2 2\ndirect\n0.133072 0.750000 0.266146 Ca\n0.866927 0.250000 0.733854 Ca\n0.413365 0.750000 0.826730 Sn\n0.586635 0.250000 0.173270 Sn\n",
"nsites": 4,
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"elements": [
"Ca",
"Sn"
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"chemical_system": "Ca-Sn",
"density": 4.388225672130427,
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"volume": 120.17325315872856,
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"formula_full": "Ca2 Sn2",
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"formula_anonymous": "AB",
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"spacegroup": 63
},
{
"id": "jvasp-64471",
"created_at": "2022-09-04T14:36:05.031724Z",
"updated_at": "2022-09-04T14:36:05.031760Z",
"structure_string": "Ba4 In1 Hg1\n1.0\n0.000000 5.049708 5.049708\n5.049708 -0.000000 5.049708\n5.049708 5.049708 0.000000\nBa In Hg\n4 1 1\ndirect\n0.124152 0.625283 0.625283 Ba\n0.625283 0.625283 0.625283 Ba\n0.625283 0.124152 0.625283 Ba\n0.625283 0.625283 0.124152 Ba\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 6,
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"elements": [
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"In",
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],
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"volume": 257.5305722034494,
"volume_molar": 25.84808926354193,
"formula_full": "Ba4 In1 Hg1",
"formula_reduced": "Ba4InHg",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-92668",
"created_at": "2022-09-04T14:35:55.718264Z",
"updated_at": "2022-09-04T14:35:55.718283Z",
"structure_string": "Sr1 Mg2 Bi2\n1.0\n-2.416776 -4.186009 0.000001\n-2.416802 4.186023 -0.000000\n0.000001 0.000000 -7.979820\nSr Mg Bi\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333337 0.666668 0.626365 Mg\n0.666664 0.333332 0.373636 Mg\n0.333332 0.666665 0.251204 Bi\n0.666670 0.333335 0.748796 Bi\n",
"nsites": 5,
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"elements": [
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"Mg",
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],
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"density": 5.699617339114664,
"density_atomic": 0.030967581838372955,
"volume": 161.4591680453504,
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"formula_full": "Sr1 Mg2 Bi2",
"formula_reduced": "Sr(MgBi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-99374",
"created_at": "2022-09-04T14:36:04.767654Z",
"updated_at": "2022-09-04T14:36:04.767674Z",
"structure_string": "Ho2 Zn1 Hg1\n1.0\n4.426640 -0.000000 2.555722\n1.475547 4.173477 2.555722\n-0.000000 -0.000000 5.111444\nHo Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.249999 Ho\n0.750000 0.750001 0.749998 Ho\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.499999 Hg\n",
"nsites": 4,
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"Hg"
],
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"density": 10.477971955590213,
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"volume": 94.431271110849,
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"formula_full": "Ho2 Zn1 Hg1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-14818",
"created_at": "2022-09-04T14:36:08.224609Z",
"updated_at": "2022-09-04T14:36:08.224629Z",
"structure_string": "Nb1\n1.0\n2.710000 -0.000000 -0.958129\n-1.355000 2.346929 -0.958129\n-0.000000 -0.000000 2.874389\nNb\n1\ndirect\n0.000000 0.000000 0.000000 Nb\n",
"nsites": 1,
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"elements": [
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"density_atomic": 0.05469973414288132,
"volume": 18.281624502742506,
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"formula_full": "Nb1",
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"formula_anonymous": "A",
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"spacegroup": 229
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{
"id": "jvasp-97325",
"created_at": "2022-09-04T14:35:58.387474Z",
"updated_at": "2022-09-04T14:35:58.387483Z",
"structure_string": "Na4 Zn2 Ge2\n1.0\n5.488171 -0.000000 0.000000\n0.000000 5.739157 -1.229091\n-0.000000 0.009460 5.869284\nNa Zn Ge\n4 2 2\ndirect\n0.750000 0.032752 0.680335 Na\n0.250000 0.967249 0.319665 Na\n0.250000 0.319665 0.967248 Na\n0.750000 0.680336 0.032752 Na\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.750000 0.225424 0.225424 Ge\n0.250000 0.774577 0.774576 Ge\n",
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"volume": 184.93143819400444,
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"formula_full": "Na4 Zn2 Ge2",
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"formula_anonymous": "ABC2",
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"spacegroup": 63
}
]
}