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{
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"id": "jvasp-39900",
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"updated_at": "2022-09-04T14:37:45.783126Z",
"structure_string": "Ba1 Tl1 Hg2\n1.0\n0.000005 3.950274 3.950274\n3.950273 0.000003 3.950276\n3.950274 3.950277 0.000002\nBa Tl Hg\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Ba\n0.750001 0.749999 0.749999 Tl\n0.000000 0.000000 0.000000 Hg\n0.500000 0.499999 0.499999 Hg\n",
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{
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"created_at": "2022-09-04T14:36:22.347109Z",
"updated_at": "2022-09-04T14:36:22.347151Z",
"structure_string": "Ba1 Tl1 Hg1\n1.0\n0.000000 3.938733 3.938733\n3.938733 -0.000000 3.938733\n3.938733 3.938733 -0.000000\nBa Tl Hg\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
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{
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"updated_at": "2022-09-04T14:35:59.976885Z",
"structure_string": "Ba2 Tl1 Hg1\n1.0\n5.153573 0.000000 2.975417\n1.717857 4.858836 2.975417\n0.000000 0.000000 5.950834\nBa Tl Hg\n2 1 1\ndirect\n0.750000 0.750001 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n",
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"density": 7.57358327019736,
"density_atomic": 0.02684364476028033,
"volume": 149.01106149037815,
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"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-69129",
"created_at": "2022-09-04T14:36:00.035498Z",
"updated_at": "2022-09-04T14:36:00.035520Z",
"structure_string": "Ba2 Tl1 Hg1\n1.0\n0.000000 4.207891 4.207891\n4.207891 -0.000000 4.207891\n4.207891 4.207891 -0.000000\nBa Tl Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ba-Hg-Tl",
"density": 7.573497269967856,
"density_atomic": 0.02684333994292668,
"volume": 149.0127535733129,
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"formula_full": "Ba2 Tl1 Hg1",
"formula_reduced": "Ba2TlHg",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-14244",
"created_at": "2022-09-04T14:38:36.709964Z",
"updated_at": "2022-09-04T14:38:36.709987Z",
"structure_string": "Ba4 Tl8 Hg8\n1.0\n10.960946 -0.000000 0.000000\n-0.000000 10.960946 0.000000\n0.000000 0.000000 5.179560\nBa Tl Hg\n4 8 8\ndirect\n0.851644 0.148356 0.000000 Ba\n0.648356 0.648356 0.500000 Ba\n0.351644 0.351644 0.500000 Ba\n0.148356 0.851644 0.000000 Ba\n0.141420 0.471334 0.000000 Tl\n0.971334 0.358580 0.500000 Tl\n0.858580 0.528667 0.000000 Tl\n0.028667 0.641420 0.500000 Tl\n0.641420 0.028667 0.500000 Tl\n0.471334 0.141420 0.000000 Tl\n0.528667 0.858580 0.000000 Tl\n0.358580 0.971334 0.500000 Tl\n0.904650 0.904650 0.500000 Hg\n0.812677 0.812677 0.000000 Hg\n0.312677 0.687323 0.500000 Hg\n0.687323 0.312677 0.500000 Hg\n0.187323 0.187323 0.000000 Hg\n0.404650 0.595351 0.000000 Hg\n0.095350 0.095350 0.500000 Hg\n0.595351 0.404650 0.000000 Hg\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"chemical_system": "Ba-Hg-Tl",
"density": 10.111034170043137,
"density_atomic": 0.03213964319401061,
"volume": 622.2844441448904,
"volume_molar": 18.737422576994437,
"formula_full": "Ba4 Tl8 Hg8",
"formula_reduced": "Ba(TlHg)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 136
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{
"id": "jvasp-64197",
"created_at": "2022-09-04T14:38:14.253414Z",
"updated_at": "2022-09-04T14:38:14.253438Z",
"structure_string": "Ba4 Tl1 Hg1\n1.0\n0.000000 5.055373 5.055373\n5.055373 0.000000 5.055373\n5.055373 5.055373 0.000000\nBa Tl Hg\n4 1 1\ndirect\n0.124320 0.625226 0.625226 Ba\n0.625226 0.625226 0.625226 Ba\n0.625226 0.124320 0.625226 Ba\n0.625226 0.625226 0.124320 Ba\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Hg\n",
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"elements": [
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"density": 6.132476625025957,
"density_atomic": 0.023219969283320437,
"volume": 258.3982746398364,
"volume_molar": 25.93517970037055,
"formula_full": "Ba4 Tl1 Hg1",
"formula_reduced": "Ba4TlHg",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-64408",
"created_at": "2022-09-04T14:36:13.748565Z",
"updated_at": "2022-09-04T14:36:13.748590Z",
"structure_string": "Ba4 Ti1 Hg1\n1.0\n0.000000 4.996039 4.996039\n4.996039 0.000000 4.996039\n4.996039 4.996039 0.000000\nBa Ti Hg\n4 1 1\ndirect\n0.125100 0.624967 0.624967 Ba\n0.624967 0.624967 0.624967 Ba\n0.624967 0.125100 0.624967 Ba\n0.624967 0.624967 0.125100 Ba\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 6,
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"elements": [
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"Ti",
"Hg"
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"density": 5.3114930908110445,
"density_atomic": 0.0240571288911036,
"volume": 249.40632056133757,
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"formula_full": "Ba4 Ti1 Hg1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66360",
"created_at": "2022-09-04T14:36:18.502313Z",
"updated_at": "2022-09-04T14:36:18.502337Z",
"structure_string": "Ba1 Ti1 Hg1\n1.0\n0.000000 3.877866 3.877866\n3.877866 -0.000000 3.877866\n3.877866 3.877866 0.000000\nBa Ti Hg\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.500001 0.500001 0.500001 Ti\n0.000000 0.000000 0.000000 Hg\n",
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"elements": [
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],
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"density_atomic": 0.025722481604132954,
"volume": 116.62949345905939,
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"formula_full": "Ba1 Ti1 Hg1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-66479",
"created_at": "2022-09-04T14:36:20.961159Z",
"updated_at": "2022-09-04T14:36:20.961184Z",
"structure_string": "Ba1 Ti1 Hg1\n1.0\n0.000000 3.877341 3.877341\n3.877341 -0.000000 3.877341\n3.877341 3.877341 -0.000000\nBa Ti Hg\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 3,
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"volume": 116.58213066094191,
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"formula_full": "Ba1 Ti1 Hg1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-63889",
"created_at": "2022-09-04T14:36:06.584086Z",
"updated_at": "2022-09-04T14:36:06.584103Z",
"structure_string": "Ba2 Ti1 Hg1\n1.0\n0.000000 4.108049 4.108049\n4.108049 0.000000 4.108049\n4.108049 4.108049 0.000000\nBa Ti Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Hg\n",
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"formula_full": "Ba2 Ti1 Hg1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-65709",
"created_at": "2022-09-04T14:36:20.935878Z",
"updated_at": "2022-09-04T14:36:20.935905Z",
"structure_string": "Ba2 Hg1 Te1\n1.0\n-0.000000 4.188771 4.188771\n4.188771 0.000000 4.188771\n4.188771 4.188771 -0.000000\nBa Hg Te\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Te\n",
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"volume": 146.9906972873741,
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{
"id": "jvasp-66104",
"created_at": "2022-09-04T14:35:55.913606Z",
"updated_at": "2022-09-04T14:35:55.913625Z",
"structure_string": "Ba4 Tc1 Hg1\n1.0\n-0.000000 4.798806 4.798806\n4.798806 -0.000000 4.798806\n4.798806 4.798806 0.000000\nBa Tc Hg\n4 1 1\ndirect\n0.123154 0.625616 0.625616 Ba\n0.625616 0.625616 0.625616 Ba\n0.625616 0.123154 0.625616 Ba\n0.625616 0.625616 0.123154 Ba\n0.000000 0.000000 0.000000 Tc\n0.250000 0.250000 0.250000 Hg\n",
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"volume": 221.0189824949124,
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"formula_full": "Ba4 Tc1 Hg1",
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}