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{
"id": "jvasp-64362",
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"structure_string": "Ba4 Na1 Sb1\n1.0\n-0.000000 5.140743 5.140743\n5.140743 -0.000000 5.140743\n5.140743 5.140743 0.000000\nBa Na Sb\n4 1 1\ndirect\n0.118590 0.627136 0.627136 Ba\n0.627136 0.627136 0.627136 Ba\n0.627136 0.118590 0.627136 Ba\n0.627136 0.627136 0.118590 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sb\n",
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{
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"structure_string": "Ba4 Sr1 Mn1\n1.0\n0.000000 5.248237 5.248237\n5.248237 -0.000000 5.248237\n5.248237 5.248237 -0.000000\nBa Sr Mn\n4 1 1\ndirect\n0.130537 0.623155 0.623155 Ba\n0.623155 0.623155 0.623155 Ba\n0.623155 0.130537 0.623155 Ba\n0.623155 0.623155 0.130537 Ba\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Mn\n",
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{
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"created_at": "2022-09-04T14:36:13.691519Z",
"updated_at": "2022-09-04T14:36:13.691553Z",
"structure_string": "Ba4 Mn1 Ni1\n1.0\n-0.000000 4.836123 4.836123\n4.836123 -0.000000 4.836123\n4.836123 4.836123 -0.000000\nBa Mn Ni\n4 1 1\ndirect\n0.124545 0.625151 0.625151 Ba\n0.625151 0.625151 0.625151 Ba\n0.625151 0.124545 0.625151 Ba\n0.625151 0.625151 0.124545 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 6,
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"density": 4.866323185161907,
"density_atomic": 0.02652340279570237,
"volume": 226.21531808023477,
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"formula_full": "Ba4 Mn1 Ni1",
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{
"id": "jvasp-64354",
"created_at": "2022-09-04T14:36:12.757355Z",
"updated_at": "2022-09-04T14:36:12.757369Z",
"structure_string": "Ba1 Ca1 Cl1\n1.0\n-0.000000 4.112230 4.112230\n4.112230 -0.000000 4.112230\n4.112230 4.112230 -0.000000\nBa Ca Cl\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 3,
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"elements": [
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"Cl"
],
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"density": 2.5414226010732013,
"density_atomic": 0.021570443168117466,
"volume": 139.07920095189317,
"volume_molar": 27.918484164020892,
"formula_full": "Ba1 Ca1 Cl1",
"formula_reduced": "BaCaCl",
"formula_anonymous": "ABC",
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"spacegroup": 216
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{
"id": "jvasp-64352",
"created_at": "2022-09-04T14:36:11.057759Z",
"updated_at": "2022-09-04T14:36:11.057785Z",
"structure_string": "Ba4 Mg1 Tl1\n1.0\n0.000000 5.141281 5.141281\n5.141281 -0.000000 5.141281\n5.141281 5.141281 0.000000\nBa Mg Tl\n4 1 1\ndirect\n0.123237 0.625587 0.625587 Ba\n0.625587 0.625587 0.625587 Ba\n0.625587 0.123237 0.625587 Ba\n0.625587 0.625587 0.123237 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Tl\n",
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"elements": [
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"chemical_system": "Ba-Mg-Tl",
"density": 4.7531619286274776,
"density_atomic": 0.0220753313601823,
"volume": 271.7965996570414,
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"formula_full": "Ba4 Mg1 Tl1",
"formula_reduced": "Ba4MgTl",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64351",
"created_at": "2022-09-04T14:36:10.124516Z",
"updated_at": "2022-09-04T14:36:10.124544Z",
"structure_string": "Ba1 Ca1 Bi1\n1.0\n0.000000 4.051537 4.051537\n4.051537 -0.000000 4.051537\n4.051537 4.051537 -0.000000\nBa Ca Bi\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 3,
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"elements": [
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"density": 4.82370101599614,
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"formula_full": "Ba1 Ca1 Bi1",
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{
"id": "jvasp-64347",
"created_at": "2022-09-04T14:36:09.383746Z",
"updated_at": "2022-09-04T14:36:09.383780Z",
"structure_string": "Ba4 Mg1 Ta1\n1.0\n0.000000 4.994170 4.994170\n4.994170 0.000000 4.994170\n4.994170 4.994170 -0.000000\nBa Mg Ta\n4 1 1\ndirect\n0.122928 0.625690 0.625690 Ba\n0.625690 0.625690 0.625690 Ba\n0.625690 0.122928 0.625690 Ba\n0.625690 0.625690 0.122928 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Ta\n",
"nsites": 6,
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"volume": 249.1265192706895,
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"formula_full": "Ba4 Mg1 Ta1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-64346",
"created_at": "2022-09-04T14:36:08.759079Z",
"updated_at": "2022-09-04T14:36:08.759100Z",
"structure_string": "Ba2 Na1 Hf1\n1.0\n0.000000 4.262381 4.262381\n4.262381 -0.000000 4.262381\n4.262381 4.262381 0.000000\nBa Na Hf\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Hf\n",
"nsites": 4,
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"elements": [
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"density": 5.104947551738468,
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"volume": 154.87695354435175,
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"formula_full": "Ba2 Na1 Hf1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-64345",
"created_at": "2022-09-04T14:36:06.799278Z",
"updated_at": "2022-09-04T14:36:06.799297Z",
"structure_string": "Ba4 Li1 P1\n1.0\n-0.000000 4.999241 4.999241\n4.999241 0.000000 4.999241\n4.999241 4.999241 -0.000000\nBa Li P\n4 1 1\ndirect\n0.118923 0.627026 0.627026 Ba\n0.627026 0.627026 0.627026 Ba\n0.627026 0.118923 0.627026 Ba\n0.627026 0.627026 0.118923 Ba\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 P\n",
"nsites": 6,
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"elements": [
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"Li",
"P"
],
"chemical_system": "Ba-Li-P",
"density": 3.9022021415017645,
"density_atomic": 0.024010932919066266,
"volume": 249.88616728155546,
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"formula_full": "Ba4 Li1 P1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64340",
"created_at": "2022-09-04T14:36:06.266100Z",
"updated_at": "2022-09-04T14:36:06.266122Z",
"structure_string": "Ba4 Ga1 Cl1\n1.0\n0.000000 5.032492 5.032492\n5.032492 -0.000000 5.032492\n5.032492 5.032492 -0.000000\nBa Ga Cl\n4 1 1\ndirect\n0.124213 0.625262 0.625262 Ba\n0.625262 0.625262 0.625262 Ba\n0.625262 0.124213 0.625262 Ba\n0.625262 0.625262 0.124213 Ba\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 6,
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"elements": [
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],
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"spacegroup": 216
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{
"id": "jvasp-64339",
"created_at": "2022-09-04T14:36:03.562685Z",
"updated_at": "2022-09-04T14:36:03.562729Z",
"structure_string": "Ba4 Zn1 Ga1\n1.0\n-0.000000 5.026546 5.026546\n5.026546 0.000000 5.026546\n5.026546 5.026546 -0.000000\nBa Zn Ga\n4 1 1\ndirect\n0.126217 0.624595 0.624595 Ba\n0.624595 0.624595 0.624595 Ba\n0.624595 0.126217 0.624595 Ba\n0.624595 0.624595 0.126217 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ga\n",
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],
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"formula_full": "Ba4 Zn1 Ga1",
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{
"id": "jvasp-64338",
"created_at": "2022-09-04T14:36:02.773511Z",
"updated_at": "2022-09-04T14:36:02.773544Z",
"structure_string": "Ba4 Y1 Pb1\n1.0\n0.000000 5.118802 5.118802\n5.118802 -0.000000 5.118802\n5.118802 5.118802 -0.000000\nBa Y Pb\n4 1 1\ndirect\n0.127741 0.624086 0.624086 Ba\n0.624086 0.624086 0.624086 Ba\n0.624086 0.127741 0.624086 Ba\n0.624086 0.624086 0.127741 Ba\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Pb\n",
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"spacegroup": 216
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}