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{
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{
"id": "jvasp-66593",
"created_at": "2022-09-04T14:36:13.988491Z",
"updated_at": "2022-09-04T14:36:13.988520Z",
"structure_string": "Ba4 Ge1 Ir1\n1.0\n0.000000 4.726126 4.726126\n4.726126 0.000000 4.726126\n4.726126 4.726126 -0.000000\nBa Ge Ir\n4 1 1\ndirect\n0.123969 0.625345 0.625345 Ba\n0.625345 0.625345 0.625345 Ba\n0.625345 0.123969 0.625345 Ba\n0.625345 0.625345 0.123969 Ba\n0.250000 0.250000 0.250000 Ge\n0.000000 0.000000 0.000000 Ir\n",
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{
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"structure_string": "Ba4 Cd1 Si1\n1.0\n-0.000000 4.964181 4.964181\n4.964181 0.000000 4.964181\n4.964181 4.964181 -0.000000\nBa Cd Si\n4 1 1\ndirect\n0.121672 0.626109 0.626109 Ba\n0.626109 0.626109 0.626109 Ba\n0.626109 0.121672 0.626109 Ba\n0.626109 0.626109 0.121672 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Si\n",
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"elements": [
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{
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"structure_string": "Be1 Ir4 Pt1\n1.0\n-0.000000 3.629706 3.629706\n3.629706 0.000000 3.629706\n3.629706 3.629706 -0.000000\nBe Ir Pt\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.374861 0.374861 0.374861 Ir\n0.374861 0.875419 0.374861 Ir\n0.374861 0.374861 0.875419 Ir\n0.875419 0.374861 0.374861 Ir\n0.750001 0.750001 0.750001 Pt\n",
"nsites": 6,
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"elements": [
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"Pt"
],
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"density": 16.892798685125904,
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"volume": 95.64105183092526,
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"formula_full": "Be1 Ir4 Pt1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-94418",
"created_at": "2022-09-04T14:36:20.778238Z",
"updated_at": "2022-09-04T14:36:20.778260Z",
"structure_string": "Na1 Al1 Si4\n1.0\n4.398874 0.000000 0.000000\n0.000000 4.398874 0.000000\n0.000000 0.000000 6.051343\nNa Al Si\n1 1 4\ndirect\n0.000000 0.500000 0.339375 Na\n0.500000 0.000000 0.661883 Al\n0.000000 0.000000 0.992697 Si\n0.000000 0.500000 0.797111 Si\n0.500000 0.500000 0.992697 Si\n0.500000 0.000000 0.216235 Si\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Al-Na-Si",
"density": 2.30180437502009,
"density_atomic": 0.05124086299834387,
"volume": 117.09404660483418,
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"formula_full": "Na1 Al1 Si4",
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"formula_anonymous": "ABC4",
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"spacegroup": 99
},
{
"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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"elements": [
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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",
"formula_reduced": "Ba4SiMo",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64965",
"created_at": "2022-09-04T14:36:11.170100Z",
"updated_at": "2022-09-04T14:36:11.170128Z",
"structure_string": "Be1 Nb4 Pd1\n1.0\n0.000000 3.769606 3.769606\n3.769606 -0.000000 3.769606\n3.769606 3.769606 0.000000\nBe Nb Pd\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.374019 0.374019 0.374019 Nb\n0.374019 0.877947 0.374019 Nb\n0.374019 0.374019 0.877947 Nb\n0.877947 0.374019 0.374019 Nb\n0.750001 0.750001 0.750001 Pd\n",
"nsites": 6,
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"elements": [
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"Pd"
],
"chemical_system": "Be-Nb-Pd",
"density": 7.549386098722231,
"density_atomic": 0.05600584764447939,
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"formula_full": "Be1 Nb4 Pd1",
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"spacegroup": 216
},
{
"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",
"nsites": 6,
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"elements": [
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"Mg",
"Tl"
],
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"density": 4.7531619286274776,
"density_atomic": 0.0220753313601823,
"volume": 271.7965996570414,
"volume_molar": 27.27995635373452,
"formula_full": "Ba4 Mg1 Tl1",
"formula_reduced": "Ba4MgTl",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-93798",
"created_at": "2022-09-04T14:36:08.503247Z",
"updated_at": "2022-09-04T14:36:08.503276Z",
"structure_string": "Lu1 Cd1 Ni4\n1.0\n-3.480148 -3.480148 -0.000000\n-3.480148 0.000000 -3.480148\n0.000000 -3.480148 -3.480148\nLu Cd Ni\n1 1 4\ndirect\n0.750001 0.750001 0.750001 Lu\n0.000000 0.000000 0.000000 Cd\n0.876632 0.374456 0.374456 Ni\n0.374456 0.876632 0.374456 Ni\n0.374456 0.374456 0.876632 Ni\n0.374456 0.374456 0.374456 Ni\n",
"nsites": 6,
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"elements": [
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],
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"density": 10.285432876211416,
"density_atomic": 0.07117510460121014,
"volume": 84.299138492562,
"volume_molar": 8.461021299149044,
"formula_full": "Lu1 Cd1 Ni4",
"formula_reduced": "LuCdNi4",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64416",
"created_at": "2022-09-04T14:36:16.611364Z",
"updated_at": "2022-09-04T14:36:16.611398Z",
"structure_string": "Ba4 Sr1 Mo1\n1.0\n-0.000000 5.047394 5.047394\n5.047394 0.000000 5.047394\n5.047394 5.047394 0.000000\nBa Sr Mo\n4 1 1\ndirect\n0.131797 0.622733 0.622733 Ba\n0.622733 0.622733 0.622733 Ba\n0.622733 0.131797 0.622733 Ba\n0.622733 0.622733 0.131797 Ba\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Mo\n",
"nsites": 6,
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"elements": [
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"Sr",
"Mo"
],
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"density": 4.731983694687968,
"density_atomic": 0.023330262934075703,
"volume": 257.1766986490548,
"volume_molar": 25.812571324278498,
"formula_full": "Ba4 Sr1 Mo1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-74871",
"created_at": "2022-09-04T14:36:17.694805Z",
"updated_at": "2022-09-04T14:36:17.694821Z",
"structure_string": "Sr1 Be1 Cl4\n1.0\n-0.000000 4.245941 4.245941\n4.245941 0.000000 4.245941\n4.245941 4.245941 0.000000\nSr Be Cl\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Be\n0.625281 0.124157 0.625281 Cl\n0.124157 0.625281 0.625281 Cl\n0.625281 0.625281 0.625281 Cl\n0.625281 0.625281 0.124157 Cl\n",
"nsites": 6,
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"elements": [
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"Cl"
],
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"density": 2.586330174659436,
"density_atomic": 0.039192177150332776,
"volume": 153.09177586601757,
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"formula_full": "Sr1 Be1 Cl4",
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"formula_anonymous": "ABC4",
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{
"id": "jvasp-64157",
"created_at": "2022-09-04T14:36:10.264646Z",
"updated_at": "2022-09-04T14:36:10.264670Z",
"structure_string": "Ba4 Ca1 Co1\n1.0\n0.000000 5.112449 5.112449\n5.112449 0.000000 5.112449\n5.112449 5.112449 0.000000\nBa Ca Co\n4 1 1\ndirect\n0.119468 0.626844 0.626844 Ba\n0.626844 0.626844 0.626844 Ba\n0.626844 0.119468 0.626844 Ba\n0.626844 0.626844 0.119468 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Co\n",
"nsites": 6,
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"volume": 267.24953711322286,
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"formula_full": "Ba4 Ca1 Co1",
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{
"id": "jvasp-64362",
"created_at": "2022-09-04T14:36:16.532394Z",
"updated_at": "2022-09-04T14:36:16.532427Z",
"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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"formula_full": "Ba4 Na1 Sb1",
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}