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{
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{
"id": "jvasp-66451",
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"updated_at": "2022-09-04T14:35:45.660229Z",
"structure_string": "Ba4 Si1 Sb1\n1.0\n0.000000 4.887363 4.887363\n4.887363 0.000000 4.887363\n4.887363 4.887363 -0.000000\nBa Si Sb\n4 1 1\ndirect\n0.125732 0.624755 0.624755 Ba\n0.624755 0.624755 0.624755 Ba\n0.624755 0.125732 0.624755 Ba\n0.624755 0.624755 0.125732 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Sb\n",
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"formula_full": "Ba4 Si1 Sb1",
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{
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"structure_string": "Ba4 Si1 Ru1\n1.0\n0.000000 4.769077 4.769077\n4.769077 0.000000 4.769077\n4.769077 4.769077 0.000000\nBa Si Ru\n4 1 1\ndirect\n0.124660 0.625114 0.625114 Ba\n0.625114 0.625114 0.625114 Ba\n0.625114 0.124660 0.625114 Ba\n0.625114 0.625114 0.124660 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ru\n",
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"elements": [
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{
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"structure_string": "Ba4 Si1 Rh1\n1.0\n0.000000 4.756000 4.756000\n4.756000 0.000000 4.756000\n4.756000 4.756000 -0.000000\nBa Si Rh\n4 1 1\ndirect\n0.124925 0.625025 0.625025 Ba\n0.625025 0.625025 0.625025 Ba\n0.625025 0.124925 0.625025 Ba\n0.625025 0.625025 0.124925 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.027886609605549128,
"volume": 215.15702643200004,
"volume_molar": 21.59509831127575,
"formula_full": "Ba4 Si1 Rh1",
"formula_reduced": "Ba4SiRh",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66687",
"created_at": "2022-09-04T14:36:12.895793Z",
"updated_at": "2022-09-04T14:36:12.895817Z",
"structure_string": "Ba4 Si1 Pt1\n1.0\n0.000000 4.754056 4.754056\n4.754056 0.000000 4.754056\n4.754056 4.754056 0.000000\nBa Si Pt\n4 1 1\ndirect\n0.125620 0.624794 0.624794 Ba\n0.624794 0.624794 0.624794 Ba\n0.624794 0.125620 0.624794 Ba\n0.624794 0.624794 0.125620 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Si",
"Pt"
],
"chemical_system": "Ba-Pt-Si",
"density": 5.9691440676570755,
"density_atomic": 0.027920833270539843,
"volume": 214.89329999082764,
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"formula_full": "Ba4 Si1 Pt1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66502",
"created_at": "2022-09-04T14:36:03.343975Z",
"updated_at": "2022-09-04T14:36:03.343997Z",
"structure_string": "Ba4 Si1 Pd1\n1.0\n-0.000000 4.803817 4.803817\n4.803817 -0.000000 4.803817\n4.803817 4.803817 -0.000000\nBa Si Pd\n4 1 1\ndirect\n0.124303 0.625232 0.625232 Ba\n0.625232 0.625232 0.625232 Ba\n0.625232 0.124303 0.625232 Ba\n0.625232 0.625232 0.124303 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 6,
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"elements": [
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"Pd"
],
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"density": 5.1215027247868115,
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"volume": 221.7120817925066,
"volume_molar": 22.253022745785135,
"formula_full": "Ba4 Si1 Pd1",
"formula_reduced": "Ba4SiPd",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-63989",
"created_at": "2022-09-04T14:36:08.559473Z",
"updated_at": "2022-09-04T14:36:08.559493Z",
"structure_string": "Ba4 Si1 Pb1\n1.0\n0.000000 4.939400 4.939400\n4.939400 0.000000 4.939400\n4.939400 4.939400 0.000000\nBa Si Pb\n4 1 1\ndirect\n0.123901 0.625366 0.625366 Ba\n0.625366 0.625366 0.625366 Ba\n0.625366 0.123901 0.625366 Ba\n0.625366 0.625366 0.123901 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Pb\n",
"nsites": 6,
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"elements": [
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"density": 5.4055665125028565,
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"volume": 241.01972570996801,
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"formula_full": "Ba4 Si1 Pb1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66529",
"created_at": "2022-09-04T14:35:50.426077Z",
"updated_at": "2022-09-04T14:35:50.426105Z",
"structure_string": "Ba4 Si1 P1\n1.0\n-0.000000 4.798285 4.798285\n4.798285 -0.000000 4.798285\n4.798285 4.798285 -0.000000\nBa Si P\n4 1 1\ndirect\n0.126360 0.624546 0.624546 Ba\n0.624546 0.624546 0.624546 Ba\n0.624546 0.126360 0.624546 Ba\n0.624546 0.624546 0.126360 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 P\n",
"nsites": 6,
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"elements": [
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"Si",
"P"
],
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"density": 4.572216826797584,
"density_atomic": 0.02715583337132064,
"volume": 220.94700309719158,
"volume_molar": 22.176232552524063,
"formula_full": "Ba4 Si1 P1",
"formula_reduced": "Ba4SiP",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66252",
"created_at": "2022-09-04T14:35:50.029744Z",
"updated_at": "2022-09-04T14:35:50.029769Z",
"structure_string": "Ba4 Si1 Os1\n1.0\n0.000000 4.724604 4.724604\n4.724604 0.000000 4.724604\n4.724604 4.724604 -0.000000\nBa Si Os\n4 1 1\ndirect\n0.125774 0.624742 0.624742 Ba\n0.624742 0.624742 0.624742 Ba\n0.624742 0.125774 0.624742 Ba\n0.624742 0.624742 0.125774 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Os\n",
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"elements": [
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],
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"density": 6.043257832923037,
"density_atomic": 0.028446249494507546,
"volume": 210.92411501060943,
"volume_molar": 21.170245171205316,
"formula_full": "Ba4 Si1 Os1",
"formula_reduced": "Ba4SiOs",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.69759958,
"spacegroup": 216
},
{
"id": "jvasp-66037",
"created_at": "2022-09-04T14:35:49.077342Z",
"updated_at": "2022-09-04T14:35:49.077370Z",
"structure_string": "Ba4 Si1 Ni1\n1.0\n-0.000000 4.823292 4.823292\n4.823292 -0.000000 4.823292\n4.823292 4.823292 -0.000000\nBa Si Ni\n4 1 1\ndirect\n0.124128 0.625290 0.625290 Ba\n0.625290 0.625290 0.625290 Ba\n0.625290 0.124128 0.625290 Ba\n0.625290 0.625290 0.124128 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ni\n",
"nsites": 6,
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"elements": [
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"Ni"
],
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"density": 4.706573976292713,
"density_atomic": 0.026735640358934522,
"volume": 224.41953584982747,
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"formula_full": "Ba4 Si1 Ni1",
"formula_reduced": "Ba4SiNi",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.7222124799999998,
"spacegroup": 216
},
{
"id": "jvasp-66318",
"created_at": "2022-09-04T14:36:16.547132Z",
"updated_at": "2022-09-04T14:36:16.547153Z",
"structure_string": "Ba4 Si1 Mo1\n1.0\n0.000000 4.882071 4.882071\n4.882071 0.000000 4.882071\n4.882071 4.882071 0.000000\nBa Si Mo\n4 1 1\ndirect\n0.122752 0.625750 0.625750 Ba\n0.625750 0.625750 0.625750 Ba\n0.625750 0.122752 0.625750 Ba\n0.625750 0.625750 0.122752 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Mo\n",
"nsites": 6,
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],
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"density": 4.804376685776103,
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"volume": 232.72458733528566,
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"formula_full": "Ba4 Si1 Mo1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66103",
"created_at": "2022-09-04T14:35:52.098723Z",
"updated_at": "2022-09-04T14:35:52.098755Z",
"structure_string": "Ba4 Si1 Ir1\n1.0\n0.000000 4.714605 4.714605\n4.714605 -0.000000 4.714605\n4.714605 4.714605 -0.000000\nBa Si Ir\n4 1 1\ndirect\n0.125892 0.624704 0.624704 Ba\n0.624704 0.624704 0.624704 Ba\n0.624704 0.125892 0.624704 Ba\n0.624704 0.624704 0.125892 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 6,
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"volume": 209.58776816057394,
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"formula_full": "Ba4 Si1 Ir1",
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"spacegroup": 216
},
{
"id": "jvasp-64555",
"created_at": "2022-09-04T14:36:02.787944Z",
"updated_at": "2022-09-04T14:36:02.787975Z",
"structure_string": "Ba4 Si1 Hg1\n1.0\n-0.000000 4.940444 4.940444\n4.940444 0.000000 4.940444\n4.940444 4.940444 -0.000000\nBa Si Hg\n4 1 1\ndirect\n0.121965 0.626011 0.626011 Ba\n0.626011 0.626011 0.626011 Ba\n0.626011 0.121965 0.626011 Ba\n0.626011 0.626011 0.121965 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Hg\n",
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"elements": [
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],
"chemical_system": "Ba-Hg-Si",
"density": 5.356628717728247,
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"volume": 241.17258503368615,
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"formula_full": "Ba4 Si1 Hg1",
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