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{
"id": "jvasp-35236",
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"updated_at": "2022-09-04T14:38:04.830174Z",
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{
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{
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"elements": [
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"formula_full": "Al1 Si1 C1 N1",
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{
"id": "jvasp-106847",
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"updated_at": "2022-09-04T14:36:53.229043Z",
"structure_string": "Al3 Si3 Mo3\n1.0\n4.768829 0.000000 0.000000\n-2.384414 4.129928 0.000000\n-0.000000 0.000000 6.614970\nAl Si Mo\n3 3 3\ndirect\n0.332434 0.166217 0.500000 Al\n0.833783 0.166217 0.166667 Al\n0.833784 0.667567 0.833333 Al\n0.675765 0.837882 0.500000 Si\n0.162120 0.837882 0.166667 Si\n0.162119 0.324237 0.833333 Si\n0.010556 0.505278 0.500000 Mo\n0.494723 0.505278 0.166667 Mo\n0.494724 0.989445 0.833333 Mo\n",
"nsites": 9,
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"elements": [
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"chemical_system": "Al-Mo-Si",
"density": 5.774115059951049,
"density_atomic": 0.06908128387230893,
"volume": 130.28130769306142,
"volume_molar": 8.71747081471652,
"formula_full": "Al3 Si3 Mo3",
"formula_reduced": "AlSiMo",
"formula_anonymous": "ABC",
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"spacegroup": 153
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{
"id": "jvasp-104762",
"created_at": "2022-09-04T14:36:58.518612Z",
"updated_at": "2022-09-04T14:36:58.518632Z",
"structure_string": "Al1 Si1 Ni6\n1.0\n3.528538 0.000000 0.000000\n0.000000 3.528538 0.000000\n0.000000 -0.000000 7.035706\nAl Si Ni\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 -0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.256390 Ni\n0.500000 0.000000 0.743611 Ni\n-0.000000 0.500000 0.256390 Ni\n-0.000000 0.500000 0.743611 Ni\n",
"nsites": 8,
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"elements": [
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"formula_full": "Al1 Si1 Ni6",
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"spacegroup": 123
},
{
"id": "jvasp-21270",
"created_at": "2022-09-04T14:37:29.864224Z",
"updated_at": "2022-09-04T14:37:29.864256Z",
"structure_string": "Al4 Si4 P12\n1.0\n5.922357 -0.000000 0.000000\n0.000000 6.151006 0.000000\n0.000000 0.000000 9.971882\nAl Si P\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000126 0.561936 0.750000 Si\n-0.000126 0.438065 0.250000 Si\n0.499874 0.061935 0.250000 Si\n0.500126 0.938065 0.750000 Si\n0.111450 0.085597 0.250000 P\n0.888550 0.914404 0.750000 P\n0.610939 0.892304 0.441307 P\n0.110938 0.607697 0.058693 P\n0.889062 0.392303 0.558693 P\n0.110938 0.607697 0.441307 P\n0.389062 0.107697 0.558693 P\n0.610939 0.892304 0.058693 P\n0.611451 0.414404 0.250000 P\n0.388550 0.585597 0.750000 P\n0.389062 0.107697 0.941307 P\n0.889062 0.392303 0.941307 P\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Al-P-Si",
"density": 2.705943209957458,
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"volume": 363.26023915756195,
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"formula_full": "Al4 Si4 P12",
"formula_reduced": "AlSiP3",
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{
"id": "jvasp-42044",
"created_at": "2022-09-04T14:37:42.784391Z",
"updated_at": "2022-09-04T14:37:42.784413Z",
"structure_string": "Al1 Si1 Ru2\n1.0\n-0.000090 2.965492 2.965492\n2.965492 -0.000090 2.965492\n2.965492 2.965492 -0.000090\nAl Si Ru\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Al\n0.749999 0.749999 0.749999 Si\n-0.000001 -0.000001 -0.000001 Ru\n0.500001 0.500001 0.500001 Ru\n",
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"elements": [
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"density": 8.188265394035332,
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"formula_full": "Al1 Si1 Ru2",
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"spacegroup": 225
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{
"id": "jvasp-90934",
"created_at": "2022-09-04T14:36:09.148521Z",
"updated_at": "2022-09-04T14:36:09.148547Z",
"structure_string": "Al1 Si1 Tc2\n1.0\n-8.313953 -0.000000 -4.800062\n-8.679234 -0.002182 5.432749\n-5.663368 8.527978 0.209114\nAl Si Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Si\n0.736166 0.000000 0.000000 Tc\n0.263834 0.000000 0.000000 Tc\n",
"nsites": 4,
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"elements": [
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],
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"volume": 740.5344872637927,
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"formula_full": "Al1 Si1 Tc2",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-5839",
"created_at": "2022-09-04T14:36:14.659129Z",
"updated_at": "2022-09-04T14:36:14.659157Z",
"structure_string": "Al2 Si2 Te6\n1.0\n3.465173 -6.001856 0.000000\n3.465173 6.001856 0.000000\n0.000000 0.000000 7.156463\nAl Si Te\n2 2 6\ndirect\n0.333332 0.666667 0.499965 Al\n0.666667 0.333332 0.500034 Al\n-0.000000 -0.000000 0.661176 Si\n-0.000000 -0.000000 0.338824 Si\n0.355257 0.355236 0.249612 Te\n-0.000021 0.644743 0.249612 Te\n0.644763 0.000020 0.249612 Te\n0.000020 0.355257 0.750388 Te\n0.644742 0.644763 0.750388 Te\n0.355237 -0.000021 0.750388 Te\n",
"nsites": 10,
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{
"id": "jvasp-4552",
"created_at": "2022-09-04T14:37:49.698739Z",
"updated_at": "2022-09-04T14:37:49.698760Z",
"structure_string": "Al1 Sn1\n1.0\n2.124593 -3.679903 0.000000\n2.124593 3.679903 0.000000\n0.000000 0.000000 3.269793\nAl Sn\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.333332 0.666666 0.500000 Sn\n",
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},
{
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"created_at": "2022-09-04T14:35:45.420301Z",
"updated_at": "2022-09-04T14:35:45.420323Z",
"structure_string": "Al1 Sn1\n1.0\n2.124593 -3.679903 0.000000\n2.124593 3.679903 -0.000000\n-0.000000 -0.000000 3.269793\nAl Sn\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.333332 0.666666 0.500000 Sn\n",
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{
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"created_at": "2022-09-04T14:37:07.065065Z",
"updated_at": "2022-09-04T14:37:07.065085Z",
"structure_string": "Al1 Sn1 F5\n1.0\n3.533996 0.000000 1.299595\n1.435219 5.269294 1.552006\n-0.081672 0.015539 5.676894\nAl Sn F\n1 1 5\ndirect\n0.500001 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Sn\n0.500001 0.769177 0.230823 F\n0.500001 0.230822 0.769178 F\n0.717323 0.282678 0.282678 F\n0.282679 0.717322 0.717322 F\n0.000000 0.500000 0.500000 F\n",
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