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{
"id": "jvasp-64728",
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"structure_string": "Ba4 Sc1 Cd1\n1.0\n-0.000000 5.119946 5.119946\n5.119946 -0.000000 5.119946\n5.119946 5.119946 0.000000\nBa Sc Cd\n4 1 1\ndirect\n0.125362 0.624880 0.624880 Ba\n0.624880 0.624880 0.624880 Ba\n0.624880 0.125362 0.624880 Ba\n0.624880 0.624880 0.125362 Ba\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Cd\n",
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{
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{
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"structure_string": "Ba4 Sc1 Be1\n1.0\n0.000000 5.056242 5.056242\n5.056242 0.000000 5.056242\n5.056242 5.056242 -0.000000\nBa Sc Be\n4 1 1\ndirect\n0.126331 0.624556 0.624556 Ba\n0.624556 0.624556 0.624556 Ba\n0.624556 0.126331 0.624556 Ba\n0.624556 0.624556 0.126331 Ba\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Be\n",
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{
"id": "jvasp-52467",
"created_at": "2022-09-04T14:38:15.415766Z",
"updated_at": "2022-09-04T14:38:15.415794Z",
"structure_string": "Ba4 Sb4 O14\n1.0\n-3.892474 5.369704 4.031156\n3.892474 -5.369704 4.031156\n3.892474 5.369704 -4.031156\nBa Sb O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.203742 0.291937 0.911803 O\n0.119867 0.708063 0.411803 O\n0.545602 0.227847 0.922046 O\n0.454397 0.376444 0.682244 O\n0.194200 0.376444 0.422046 O\n0.805800 0.623556 0.577953 O\n0.880133 0.291937 0.588196 O\n0.545603 0.623556 0.317755 O\n0.796258 0.708063 0.088196 O\n0.597878 0.847877 0.749999 O\n0.402122 0.152122 0.250000 O\n0.805800 0.227848 0.182244 O\n0.454398 0.772153 0.077953 O\n0.194200 0.772152 0.817755 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Ba-O-Sb",
"density": 6.2097056798729575,
"density_atomic": 0.06527652366841218,
"volume": 337.0277515352119,
"volume_molar": 9.225584362597054,
"formula_full": "Ba4 Sb4 O14",
"formula_reduced": "Ba2Sb2O7",
"formula_anonymous": "A2B2C7",
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"spacegroup": 74
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{
"id": "jvasp-3039",
"created_at": "2022-09-04T14:36:56.194285Z",
"updated_at": "2022-09-04T14:36:56.194320Z",
"structure_string": "Ba4 Sb2 O1\n1.0\n5.113683 -0.000000 -1.401941\n-0.384348 5.099218 -1.401941\n-0.043997 -0.047437 9.866756\nBa Sb O\n4 2 1\ndirect\n0.670423 0.670424 0.340849 Ba\n0.329576 0.329576 0.659152 Ba\n-0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.862290 0.862291 0.724581 Sb\n0.137709 0.137709 0.275419 Sb\n0.500000 0.500000 0.000000 O\n",
"nsites": 7,
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"elements": [
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"density": 5.234109737247725,
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"volume": 256.6032359387916,
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"formula_full": "Ba4 Sb2 O1",
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"spacegroup": 139
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{
"id": "jvasp-16196",
"created_at": "2022-09-04T14:35:50.080857Z",
"updated_at": "2022-09-04T14:35:50.080894Z",
"structure_string": "Ba4 Sb2\n1.0\n5.025206 -0.000000 -1.367378\n-0.372069 5.011412 -1.367378\n0.073959 0.079653 10.189475\nBa Sb\n4 2\ndirect\n0.319422 0.319421 0.638843 Ba\n0.680579 0.680578 0.361157 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.865913 0.865911 0.731823 Sb\n0.134088 0.134088 0.268177 Sb\n",
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"spacegroup": 139
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{
"id": "jvasp-63998",
"created_at": "2022-09-04T14:36:15.511999Z",
"updated_at": "2022-09-04T14:36:15.512023Z",
"structure_string": "Ba4 Sb1 W1\n1.0\n-0.000000 4.898075 4.898075\n4.898075 0.000000 4.898075\n4.898075 4.898075 0.000000\nBa Sb W\n4 1 1\ndirect\n0.125695 0.624769 0.624769 Ba\n0.624769 0.624769 0.624769 Ba\n0.624769 0.125695 0.624769 Ba\n0.624769 0.624769 0.125695 Ba\n0.250000 0.250000 0.250000 Sb\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"volume": 235.02079343110842,
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"formula_full": "Ba4 Sb1 W1",
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},
{
"id": "jvasp-63925",
"created_at": "2022-09-04T14:35:53.420017Z",
"updated_at": "2022-09-04T14:35:53.420043Z",
"structure_string": "Ba4 Sb1 Se1\n1.0\n-0.000000 4.879808 4.879808\n4.879808 -0.000000 4.879808\n4.879808 4.879808 -0.000000\nBa Sb Se\n4 1 1\ndirect\n0.125343 0.624886 0.624886 Ba\n0.624886 0.624886 0.624886 Ba\n0.624886 0.125343 0.624886 Ba\n0.624886 0.624886 0.125343 Ba\n0.250000 0.250000 0.250000 Sb\n0.000000 0.000000 0.000000 Se\n",
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{
"id": "jvasp-66586",
"created_at": "2022-09-04T14:36:08.371675Z",
"updated_at": "2022-09-04T14:36:08.371696Z",
"structure_string": "Ba4 Sb1 Ru1\n1.0\n0.000000 4.828731 4.828731\n4.828731 -0.000000 4.828731\n4.828731 4.828731 -0.000000\nBa Sb Ru\n4 1 1\ndirect\n0.124835 0.625055 0.625055 Ba\n0.625055 0.625055 0.625055 Ba\n0.625055 0.124835 0.625055 Ba\n0.625055 0.625055 0.124835 Ba\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Ru\n",
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"spacegroup": 216
},
{
"id": "jvasp-66268",
"created_at": "2022-09-04T14:36:08.094683Z",
"updated_at": "2022-09-04T14:36:08.094711Z",
"structure_string": "Ba4 Sb1 Rh1\n1.0\n0.000000 4.810172 4.810172\n4.810172 0.000000 4.810172\n4.810172 4.810172 0.000000\nBa Sb Rh\n4 1 1\ndirect\n0.125146 0.624951 0.624951 Ba\n0.624951 0.624951 0.624951 Ba\n0.624951 0.125146 0.624951 Ba\n0.624951 0.624951 0.125146 Ba\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Rh\n",
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{
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"created_at": "2022-09-04T14:36:10.936886Z",
"updated_at": "2022-09-04T14:36:10.936907Z",
"structure_string": "Ba4 Sb1 Pt1\n1.0\n0.000000 4.820849 4.820849\n4.820849 0.000000 4.820849\n4.820849 4.820849 -0.000000\nBa Sb Pt\n4 1 1\ndirect\n0.125484 0.624838 0.624838 Ba\n0.624838 0.624838 0.624838 Ba\n0.624838 0.125484 0.624838 Ba\n0.624838 0.624838 0.125484 Ba\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pt\n",
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"volume": 224.07870269238884,
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{
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"created_at": "2022-09-04T14:36:11.327128Z",
"updated_at": "2022-09-04T14:36:11.327147Z",
"structure_string": "Ba4 Sb1 Pd1\n1.0\n0.000000 4.868960 4.868960\n4.868960 0.000000 4.868960\n4.868960 4.868960 0.000000\nBa Sb Pd\n4 1 1\ndirect\n0.124161 0.625280 0.625280 Ba\n0.625280 0.625280 0.625280 Ba\n0.625280 0.124161 0.625280 Ba\n0.625280 0.625280 0.124161 Ba\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pd\n",
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