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{
"id": "jvasp-36227",
"created_at": "2022-09-04T14:36:51.828890Z",
"updated_at": "2022-09-04T14:36:51.828915Z",
"structure_string": "Ti2 Ga1\n1.0\n3.101183 3.101183 0.000000\n3.101183 -0.000000 -3.101183\n-0.000000 3.101183 -3.101183\nTi Ga\n2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.749999 0.749999 0.749999 Ti\n0.250000 0.250000 0.250000 Ga\n",
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{
"id": "jvasp-18710",
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"structure_string": "Ti4 Ga2\n1.0\n2.260576 -3.915433 -0.000000\n2.260576 3.915433 0.000000\n-0.000000 0.000000 5.421285\nTi Ga\n4 2\ndirect\n0.666668 0.333334 0.250000 Ti\n0.333334 0.666668 0.750001 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.666668 0.333334 0.750001 Ga\n0.333334 0.666668 0.250000 Ga\n",
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"formula_full": "Ti4 Ga2",
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{
"id": "jvasp-30879",
"created_at": "2022-09-04T14:38:19.072312Z",
"updated_at": "2022-09-04T14:38:19.072327Z",
"structure_string": "Ti4 Ga6\n1.0\n6.288704 -0.000000 0.000000\n0.000000 6.288704 0.000000\n0.000000 0.000000 3.984315\nTi Ga\n4 6\ndirect\n0.872086 0.696870 0.499999 Ti\n0.696870 0.127913 0.499999 Ti\n0.303129 0.872086 0.499999 Ti\n0.127913 0.303129 0.499999 Ti\n0.818710 0.395175 0.000000 Ga\n0.604825 0.818710 0.000000 Ga\n0.181289 0.604825 0.000000 Ga\n0.395175 0.181289 0.000000 Ga\n0.500000 0.500000 0.499999 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 10,
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"chemical_system": "Ga-Ti",
"density": 6.42635654053045,
"density_atomic": 0.06346350097308825,
"volume": 157.57088478684003,
"volume_molar": 9.489140478640932,
"formula_full": "Ti4 Ga6",
"formula_reduced": "Ti2Ga3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.2628767283333338,
"spacegroup": 83
},
{
"id": "jvasp-16765",
"created_at": "2022-09-04T14:38:17.905908Z",
"updated_at": "2022-09-04T14:38:17.905928Z",
"structure_string": "Ti4 Ga2 C2\n1.0\n1.541832 -2.670531 0.000000\n1.541832 2.670531 0.000000\n-0.000000 -0.000000 13.358074\nTi Ga C\n4 2 2\ndirect\n0.333333 0.666666 0.085793 Ti\n0.666666 0.333333 0.585793 Ti\n0.666666 0.333333 0.914207 Ti\n0.333333 0.666666 0.414207 Ti\n0.333333 0.666666 0.750000 Ga\n0.666666 0.333333 0.250000 Ga\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ga",
"C"
],
"chemical_system": "C-Ga-Ti",
"density": 5.357841904355472,
"density_atomic": 0.07272462116544125,
"volume": 110.0040106334937,
"volume_molar": 8.280745452492948,
"formula_full": "Ti4 Ga2 C2",
"formula_reduced": "Ti2GaC",
"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-37050",
"created_at": "2022-09-04T14:35:53.773399Z",
"updated_at": "2022-09-04T14:35:53.773431Z",
"structure_string": "Ti2 Ga1 Co1\n1.0\n3.045151 3.045151 0.000000\n3.045151 0.000000 -3.045151\n0.000000 3.045151 -3.045151\nTi Ga Co\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ga\n0.500000 0.500000 0.500000 Co\n",
"nsites": 4,
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"elements": [
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"density": 6.597759476468794,
"density_atomic": 0.070827758372686,
"volume": 56.47503312123117,
"volume_molar": 8.502514972042906,
"formula_full": "Ti2 Ga1 Co1",
"formula_reduced": "Ti2GaCo",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.5548574729166664,
"spacegroup": 216
},
{
"id": "jvasp-79437",
"created_at": "2022-09-04T14:36:47.532401Z",
"updated_at": "2022-09-04T14:36:47.532424Z",
"structure_string": "Ti2 Ga1 Co1\n1.0\n-3.045169 -3.045169 -0.000000\n-3.045169 0.000000 -3.045169\n0.000000 -3.045169 -3.045169\nTi Ga Co\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ga\n0.500000 0.500000 0.500000 Co\n",
"nsites": 4,
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"elements": [
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"volume": 56.476034605169126,
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"formula_full": "Ti2 Ga1 Co1",
"formula_reduced": "Ti2GaCo",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-80740",
"created_at": "2022-09-04T14:37:05.220733Z",
"updated_at": "2022-09-04T14:37:05.220757Z",
"structure_string": "Ti2 Ga1 Fe1\n1.0\n-3.039442 -3.039442 0.000000\n-3.039442 0.000000 -3.039442\n0.000000 -3.039442 -3.039442\nTi Ga Fe\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ga\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ti2 Ga1 Fe1",
"formula_reduced": "Ti2GaFe",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-37051",
"created_at": "2022-09-04T14:35:46.699127Z",
"updated_at": "2022-09-04T14:35:46.699147Z",
"structure_string": "Ti2 Ga1 Fe1\n1.0\n3.039483 3.039483 0.000000\n3.039483 -0.000000 -3.039483\n0.000000 3.039483 -3.039483\nTi Ga Fe\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.749999 0.749999 0.749999 Ti\n0.250000 0.250000 0.250000 Ga\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 4,
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"elements": [
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"volume": 56.16026543187499,
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"formula_full": "Ti2 Ga1 Fe1",
"formula_reduced": "Ti2GaFe",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-35622",
"created_at": "2022-09-04T14:37:40.340332Z",
"updated_at": "2022-09-04T14:37:40.340363Z",
"structure_string": "Ti4 Ga2 N2\n1.0\n1.509891 -2.615208 0.000000\n1.509891 2.615208 -0.000000\n0.000000 -0.000000 13.250719\nTi Ga N\n4 2 2\ndirect\n0.666667 0.333332 0.412998 Ti\n0.333332 0.666667 0.587002 Ti\n0.333332 0.666667 0.912998 Ti\n0.666667 0.333332 0.087002 Ti\n0.666667 0.333332 0.750000 Ga\n0.333332 0.666667 0.250000 Ga\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 8,
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"volume": 104.64567229212611,
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"formula_full": "Ti4 Ga2 N2",
"formula_reduced": "Ti2GaN",
"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-37049",
"created_at": "2022-09-04T14:35:47.194807Z",
"updated_at": "2022-09-04T14:35:47.194839Z",
"structure_string": "Ti2 Ga1 Ni1\n1.0\n3.077386 3.077386 0.000000\n3.077386 0.000000 -3.077386\n0.000000 3.077386 -3.077386\nTi Ga Ni\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750001 0.750001 0.750001 Ti\n0.250000 0.250000 0.250000 Ga\n0.500001 0.500001 0.500001 Ni\n",
"nsites": 4,
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},
{
"id": "jvasp-106612",
"created_at": "2022-09-04T14:36:50.282476Z",
"updated_at": "2022-09-04T14:36:50.282497Z",
"structure_string": "Ti2 Ga1 Re1\n1.0\n3.834704 -0.000000 2.213967\n1.278235 3.615394 2.213967\n-0.000000 -0.000000 4.427935\nTi Ga Re\n2 1 1\ndirect\n0.749999 0.749999 0.750001 Ti\n0.250000 0.250000 0.250000 Ti\n0.499999 0.499999 0.500001 Ga\n0.000000 0.000000 0.000000 Re\n",
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},
{
"id": "jvasp-110874",
"created_at": "2022-09-04T14:38:38.105149Z",
"updated_at": "2022-09-04T14:38:38.105172Z",
"structure_string": "Ti2 Ga1 Tc1\n1.0\n3.825536 -0.000000 2.208674\n1.275179 3.606750 2.208674\n-0.000000 -0.000000 4.417349\nTi Ga Tc\n2 1 1\ndirect\n0.750001 0.750000 0.749998 Ti\n0.250000 0.250000 0.249999 Ti\n0.500001 0.500000 0.499999 Ga\n0.000000 0.000000 0.000000 Tc\n",
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}
]
}