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"id": "jvasp-64339",
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"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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{
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"structure_string": "Ba4 Y1 Ga1\n1.0\n-0.000000 5.113817 5.113817\n5.113817 0.000000 5.113817\n5.113817 5.113817 -0.000000\nBa Y Ga\n4 1 1\ndirect\n0.127156 0.624281 0.624281 Ba\n0.624281 0.624281 0.624281 Ba\n0.624281 0.127156 0.624281 Ba\n0.624281 0.624281 0.127156 Ba\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Ga\n",
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"formula_full": "Ba4 Y1 Ga1",
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{
"id": "jvasp-66507",
"created_at": "2022-09-04T14:36:12.614081Z",
"updated_at": "2022-09-04T14:36:12.614104Z",
"structure_string": "Ba4 Ga1 W1\n1.0\n-0.000000 4.886255 4.886255\n4.886255 0.000000 4.886255\n4.886255 4.886255 0.000000\nBa Ga W\n4 1 1\ndirect\n0.124841 0.625054 0.625054 Ba\n0.625054 0.625054 0.625054 Ba\n0.625054 0.124841 0.625054 Ba\n0.625054 0.625054 0.124841 Ba\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.713950708145478,
"density_atomic": 0.025715375550028723,
"volume": 233.3234445021861,
"volume_molar": 23.418443756670214,
"formula_full": "Ba4 Ga1 W1",
"formula_reduced": "Ba4GaW",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-65725",
"created_at": "2022-09-04T14:36:19.294460Z",
"updated_at": "2022-09-04T14:36:19.294484Z",
"structure_string": "Ba1 Ga1 W2\n1.0\n-2.085945 2.085945 5.024358\n2.085945 -2.085945 5.024358\n2.085945 2.085945 -5.024358\nBa Ga W\n1 1 2\ndirect\n0.250000 0.749999 0.499999 Ba\n0.749999 0.250000 0.499999 Ga\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.000000 W\n",
"nsites": 4,
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"elements": [
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"density": 10.91356628009262,
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"volume_molar": 13.16549478536974,
"formula_full": "Ba1 Ga1 W2",
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},
{
"id": "jvasp-64835",
"created_at": "2022-09-04T14:36:11.067716Z",
"updated_at": "2022-09-04T14:36:11.067739Z",
"structure_string": "Ba4 Tl1 Ga1\n1.0\n0.000000 5.038496 5.038496\n5.038496 0.000000 5.038496\n5.038496 5.038496 0.000000\nBa Tl Ga\n4 1 1\ndirect\n0.125319 0.624894 0.624894 Ba\n0.624894 0.624894 0.624894 Ba\n0.624894 0.125319 0.624894 Ba\n0.624894 0.624894 0.125319 Ba\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Ga\n",
"nsites": 6,
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{
"id": "jvasp-65634",
"created_at": "2022-09-04T14:35:43.798621Z",
"updated_at": "2022-09-04T14:35:43.798653Z",
"structure_string": "Ba1 Ti2 Ga1\n1.0\n4.564628 0.000000 0.000000\n0.000000 4.564628 -0.000000\n0.000000 0.000000 4.224186\nBa Ti Ga\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ga\n",
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"elements": [
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"formula_full": "Ba1 Ti2 Ga1",
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"spacegroup": 123
},
{
"id": "jvasp-64455",
"created_at": "2022-09-04T14:37:51.494456Z",
"updated_at": "2022-09-04T14:37:51.494472Z",
"structure_string": "Ba4 Ti1 Ga1\n1.0\n-0.000000 4.982729 4.982729\n4.982729 -0.000000 4.982729\n4.982729 4.982729 -0.000000\nBa Ti Ga\n4 1 1\ndirect\n0.126030 0.624657 0.624657 Ba\n0.624657 0.624657 0.624657 Ba\n0.624657 0.126030 0.624657 Ba\n0.624657 0.624657 0.126030 Ba\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ga\n",
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"formula_full": "Ba4 Ti1 Ga1",
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"spacegroup": 216
},
{
"id": "jvasp-31190",
"created_at": "2022-09-04T14:38:34.648895Z",
"updated_at": "2022-09-04T14:38:34.648923Z",
"structure_string": "Ba1 Ga2 Te4\n1.0\n6.781578 0.019725 0.019725\n3.372581 6.057627 0.009820\n3.372581 0.009820 6.057627\nBa Ga Te\n1 2 4\ndirect\n0.750001 -0.000009 0.000007 Ba\n0.250000 0.500029 0.499971 Ga\n0.750000 0.500016 0.499983 Ga\n0.170928 0.499957 0.158071 Te\n0.329072 0.841929 0.500044 Te\n0.670865 0.158115 0.500040 Te\n0.829135 0.499959 0.841885 Te\n",
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"volume": 248.04364816386317,
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"formula_full": "Ba1 Ga2 Te4",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 0.3444493749999997,
"spacegroup": 97
},
{
"id": "jvasp-66406",
"created_at": "2022-09-04T14:35:45.534999Z",
"updated_at": "2022-09-04T14:35:45.535017Z",
"structure_string": "Ba1 Ga1 Te1\n1.0\n-0.000000 3.937969 3.937969\n3.937969 0.000000 3.937969\n3.937969 3.937969 0.000000\nBa Ga Te\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Te\n",
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},
{
"id": "jvasp-64755",
"created_at": "2022-09-04T14:36:05.191152Z",
"updated_at": "2022-09-04T14:36:05.191177Z",
"structure_string": "Ba4 Ga1 Te1\n1.0\n-0.000000 4.984346 4.984346\n4.984346 0.000000 4.984346\n4.984346 4.984346 -0.000000\nBa Ga Te\n4 1 1\ndirect\n0.122647 0.625785 0.625785 Ba\n0.625785 0.625785 0.625785 Ba\n0.625785 0.122647 0.625785 Ba\n0.625785 0.625785 0.122647 Ba\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Te\n",
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{
"id": "jvasp-22547",
"created_at": "2022-09-04T14:37:29.700898Z",
"updated_at": "2022-09-04T14:37:29.700909Z",
"structure_string": "Ba1 Ga2 Te4\n1.0\n6.781679 0.019675 0.019675\n3.372586 6.057560 0.009823\n3.372586 0.009823 6.057560\nBa Ga Te\n1 2 4\ndirect\n0.750001 -0.000008 0.000007 Ba\n0.250001 0.500028 0.499971 Ga\n0.750002 0.500017 0.499982 Ga\n0.170928 0.499956 0.158071 Te\n0.329075 0.841928 0.500043 Te\n0.670864 0.158116 0.500041 Te\n0.829140 0.499957 0.841883 Te\n",
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"formula_anonymous": "AB2C4",
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"spacegroup": 97
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}