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{
"id": "jvasp-92929",
"created_at": "2022-09-04T14:36:18.487020Z",
"updated_at": "2022-09-04T14:36:18.487045Z",
"structure_string": "Mg6 Ga1 W1\n1.0\n6.098377 0.152380 0.000000\n-2.917223 5.052778 0.000000\n0.000000 0.000000 4.935738\nMg Ga W\n6 1 1\ndirect\n0.656080 0.327046 0.250000 Mg\n0.656081 0.829032 0.250000 Mg\n0.334029 0.178168 0.750000 Mg\n0.334029 0.655862 0.750000 Mg\n0.855816 0.177908 0.750000 Mg\n0.851084 0.675542 0.750000 Mg\n0.160015 0.830006 0.250000 Ga\n0.152871 0.326436 0.250000 W\n",
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"formula_full": "Mg6 Ga1 W1",
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{
"id": "jvasp-92917",
"created_at": "2022-09-04T14:35:46.489325Z",
"updated_at": "2022-09-04T14:35:46.489353Z",
"structure_string": "Mg6 Ga1 W1\n1.0\n6.110049 0.004403 0.000000\n-3.051211 5.293658 0.000000\n0.000000 0.000000 4.813912\nMg Ga W\n6 1 1\ndirect\n0.171757 0.833450 0.250000 Mg\n0.666550 0.328243 0.250000 Mg\n0.668441 0.831559 0.250000 Mg\n0.326510 0.651098 0.750000 Mg\n0.848902 0.173490 0.750000 Mg\n0.833149 0.666851 0.750000 Mg\n0.311397 0.188603 0.750000 Ga\n0.173296 0.326704 0.250000 W\n",
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{
"id": "jvasp-16404",
"created_at": "2022-09-04T14:38:34.320570Z",
"updated_at": "2022-09-04T14:38:34.320597Z",
"structure_string": "Tm3 Mg3 Ga3\n1.0\n3.582491 -6.205055 -0.000000\n3.582491 6.205055 0.000000\n-0.000000 -0.000000 4.359013\nTm Mg Ga\n3 3 3\ndirect\n0.425909 -0.000000 0.000000 Tm\n0.574091 0.574091 0.000000 Tm\n-0.000000 0.425909 0.000000 Tm\n0.755510 -0.000000 0.500000 Mg\n0.244490 0.244490 0.500000 Mg\n-0.000000 0.755510 0.500000 Mg\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 9,
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"elements": [
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"Mg",
"Ga"
],
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"density": 6.759503386277127,
"density_atomic": 0.04644014918408794,
"volume": 193.79782705529556,
"volume_molar": 12.967531038990291,
"formula_full": "Tm3 Mg3 Ga3",
"formula_reduced": "TmMgGa",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-93201",
"created_at": "2022-09-04T14:36:06.528283Z",
"updated_at": "2022-09-04T14:36:06.528310Z",
"structure_string": "Mg6 Ti1 Ga1\n1.0\n6.283662 -0.015895 0.000000\n-3.155597 5.433862 0.000000\n0.000000 0.000000 4.825517\nMg Ti Ga\n6 1 1\ndirect\n0.171864 0.832688 0.250000 Mg\n0.667312 0.328136 0.250000 Mg\n0.667474 0.832526 0.250000 Mg\n0.328886 0.658682 0.750000 Mg\n0.841318 0.171114 0.750000 Mg\n0.830836 0.669165 0.750000 Mg\n0.177586 0.322414 0.250000 Ti\n0.314723 0.185277 0.750000 Ga\n",
"nsites": 8,
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"elements": [
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"Ga"
],
"chemical_system": "Ga-Mg-Ti",
"density": 2.6587102994814185,
"density_atomic": 0.0486253972183493,
"volume": 164.52307760235874,
"volume_molar": 12.384764144872594,
"formula_full": "Mg6 Ti1 Ga1",
"formula_reduced": "Mg6TiGa",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-100772",
"created_at": "2022-09-04T14:37:09.920626Z",
"updated_at": "2022-09-04T14:37:09.920649Z",
"structure_string": "Tb3 Mg3 Ga3\n1.0\n7.263001 -0.000000 0.000000\n-3.631500 6.289944 0.000000\n-0.000000 -0.000000 4.411938\nTb Mg Ga\n3 3 3\ndirect\n0.576062 0.000000 -0.000000 Tb\n-0.000000 0.576062 -0.000000 Tb\n0.423937 0.423937 -0.000000 Tb\n0.244359 0.000000 0.500000 Mg\n-0.000000 0.244359 0.500000 Mg\n0.755641 0.755641 0.500000 Mg\n0.333333 0.666666 0.500000 Ga\n0.666666 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 9,
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"elements": [
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"Mg",
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],
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"density": 6.251993300248789,
"density_atomic": 0.044652957192723074,
"volume": 201.55440010738408,
"volume_molar": 13.48654409160029,
"formula_full": "Tb3 Mg3 Ga3",
"formula_reduced": "TbMgGa",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 189
},
{
"id": "jvasp-119678",
"created_at": "2022-09-04T14:38:52.437291Z",
"updated_at": "2022-09-04T14:38:52.437316Z",
"structure_string": "Mg2 V2 Ga2 S8\n1.0\n6.297859 0.000732 3.609795\n1.961676 5.909776 3.875307\n-0.020365 0.030892 7.334226\nMg V Ga S\n2 2 2 8\ndirect\n0.866608 0.883376 0.883410 Mg\n0.118145 0.131871 0.131826 Mg\n0.497564 0.523690 0.981201 V\n0.497564 0.981195 0.523692 V\n0.507292 0.490661 0.490666 Ga\n0.011390 0.490646 0.490644 Ga\n0.754137 0.737123 0.737136 S\n0.268107 0.242506 0.721274 S\n0.268103 0.721297 0.242484 S\n0.711528 0.259557 0.259568 S\n0.729302 0.291064 0.750345 S\n0.271614 0.737134 0.737131 S\n0.269363 0.259553 0.259547 S\n0.729298 0.750320 0.291085 S\n",
"nsites": 14,
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"elements": [
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"V",
"Ga",
"S"
],
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"density": 3.3255663566243694,
"density_atomic": 0.05130822293809145,
"volume": 272.86074625684097,
"volume_molar": 11.737184441695282,
"formula_full": "Mg2 V2 Ga2 S8",
"formula_reduced": "MgVGaS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 44
},
{
"id": "jvasp-16405",
"created_at": "2022-09-04T14:38:35.081511Z",
"updated_at": "2022-09-04T14:38:35.081536Z",
"structure_string": "Sm3 Mg3 Ga3\n1.0\n3.682741 -6.378694 0.000000\n3.682741 6.378694 0.000000\n-0.000000 0.000000 4.464021\nSm Mg Ga\n3 3 3\ndirect\n0.000000 0.577910 0.000000 Sm\n0.422090 0.422090 0.000000 Sm\n0.577910 0.000000 0.000000 Sm\n0.000000 0.243990 0.500000 Mg\n0.756010 0.756010 0.500000 Mg\n0.243990 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Mg",
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],
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"density": 5.804850768840667,
"density_atomic": 0.04291245286122886,
"volume": 209.72933029730035,
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"formula_full": "Sm3 Mg3 Ga3",
"formula_reduced": "SmMgGa",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 189
},
{
"id": "jvasp-93090",
"created_at": "2022-09-04T14:35:54.197877Z",
"updated_at": "2022-09-04T14:35:54.197903Z",
"structure_string": "Mg6 Ga1 Si1\n1.0\n6.137309 -0.061782 0.000000\n-3.122160 5.284174 0.000000\n0.000000 0.000000 5.097184\nMg Ga Si\n6 1 1\ndirect\n0.159102 0.853602 0.250000 Mg\n0.646397 0.340897 0.250000 Mg\n0.659390 0.840610 0.250000 Mg\n0.338435 0.642011 0.749999 Mg\n0.857989 0.161565 0.749999 Mg\n0.838787 0.661213 0.749999 Mg\n0.360176 0.139824 0.749999 Ga\n0.139723 0.360277 0.250000 Si\n",
"nsites": 8,
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"elements": [
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"Ga",
"Si"
],
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"density": 2.462070286661022,
"density_atomic": 0.048685027472784796,
"volume": 164.32156692264465,
"volume_molar": 12.369595073899077,
"formula_full": "Mg6 Ga1 Si1",
"formula_reduced": "Mg6GaSi",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-105212",
"created_at": "2022-09-04T14:36:50.705774Z",
"updated_at": "2022-09-04T14:36:50.705806Z",
"structure_string": "Mg1 Sc2 Ga1\n1.0\n4.188252 -0.000000 2.418088\n1.396084 3.948722 2.418088\n-0.000000 -0.000000 4.836176\nMg Sc Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.749999 0.750000 0.750002 Sc\n0.250000 0.250000 0.250001 Sc\n0.499999 0.500000 0.500001 Ga\n",
"nsites": 4,
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"Sc",
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],
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"density": 3.818857056685655,
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"formula_full": "Mg1 Sc2 Ga1",
"formula_reduced": "MgSc2Ga",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-40780",
"created_at": "2022-09-04T14:37:49.949637Z",
"updated_at": "2022-09-04T14:37:49.949663Z",
"structure_string": "Mg1 Sc1 Ga1\n1.0\n3.934900 0.000004 2.271822\n1.311636 3.709861 2.271825\n0.000002 0.000005 4.543640\nMg Sc Ga\n1 1 1\ndirect\n0.999998 -0.000001 0.000001 Mg\n0.500003 0.499998 0.500000 Sc\n0.250000 0.250000 0.250000 Ga\n",
"nsites": 3,
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"density_atomic": 0.04522998714699252,
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"formula_full": "Mg1 Sc1 Ga1",
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},
{
"id": "jvasp-21913",
"created_at": "2022-09-04T14:38:11.879759Z",
"updated_at": "2022-09-04T14:38:11.879777Z",
"structure_string": "Mg2 Sc4 Ga4\n1.0\n7.152569 -0.000000 0.000000\n-0.000000 7.152569 -0.000000\n0.000000 -0.000000 3.871455\nMg Sc Ga\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.173050 0.326950 0.500001 Sc\n0.326950 0.826950 0.500001 Sc\n0.826950 0.673050 0.500001 Sc\n0.673050 0.173050 0.500001 Sc\n0.626014 0.873986 0.000000 Ga\n0.126014 0.626014 0.000000 Ga\n0.873986 0.373986 0.000000 Ga\n0.373986 0.126014 0.000000 Ga\n",
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],
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"density_atomic": 0.0504895700282686,
"volume": 198.0607082690762,
"volume_molar": 11.927494642216729,
"formula_full": "Mg2 Sc4 Ga4",
"formula_reduced": "Mg(ScGa)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-105929",
"created_at": "2022-09-04T14:35:43.002370Z",
"updated_at": "2022-09-04T14:35:43.002387Z",
"structure_string": "Mg2 Ga2 S5\n1.0\n3.719815 0.000000 0.000000\n-1.859907 3.221454 0.000000\n-0.000000 0.000000 15.263042\nMg Ga S\n2 2 5\ndirect\n0.333332 0.666666 0.099375 Mg\n0.666666 0.333333 0.900625 Mg\n0.333332 0.666666 0.668985 Ga\n0.666666 0.333333 0.331015 Ga\n0.333332 0.666666 0.397153 S\n0.666666 0.333333 0.602847 S\n0.333332 0.666666 0.813255 S\n0.666666 0.333333 0.186745 S\n0.000000 0.000000 0.000000 S\n",
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"volume": 182.9002819556879,
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"formula_full": "Mg2 Ga2 S5",
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"formula_anonymous": "A2B2C5",
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"spacegroup": 164
}
]
}