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{
"id": "jvasp-13955",
"created_at": "2022-09-04T14:38:34.525197Z",
"updated_at": "2022-09-04T14:38:34.525223Z",
"structure_string": "Bi2 Te1 Se2\n1.0\n4.181373 -0.008043 9.303451\n1.988143 3.678482 9.303451\n-0.013519 -0.008043 10.199897\nBi Te Se\n2 1 2\ndirect\n0.594687 0.594689 0.594689 Bi\n0.405311 0.405312 0.405312 Bi\n0.000000 0.000000 0.000000 Te\n0.210223 0.210224 0.210224 Se\n0.789775 0.789777 0.789778 Se\n",
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"volume": 157.67657366339418,
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"formula_full": "Bi2 Te1 Se2",
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{
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"created_at": "2022-09-04T14:37:01.203571Z",
"updated_at": "2022-09-04T14:37:01.203593Z",
"structure_string": "Bi2 Te2 Cl2\n1.0\n2.146891 -3.718524 0.000000\n2.146891 3.718524 0.000000\n0.000000 0.000000 12.627318\nBi Te Cl\n2 2 2\ndirect\n0.333333 0.666667 0.137312 Bi\n0.666667 0.333333 0.637312 Bi\n0.666667 0.333333 0.277228 Te\n0.333333 0.666667 0.777228 Te\n0.000000 0.000000 0.003559 Cl\n0.000000 0.000000 0.503559 Cl\n",
"nsites": 6,
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"elements": [
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"volume": 201.61446956914742,
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"formula_full": "Bi2 Te2 Cl2",
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{
"id": "jvasp-3903",
"created_at": "2022-09-04T14:35:56.389390Z",
"updated_at": "2022-09-04T14:35:56.389416Z",
"structure_string": "Bi2 Te2 S1\n1.0\n4.240600 0.020872 9.534666\n2.041445 3.716937 9.534666\n0.035080 0.020872 10.435101\nBi Te S\n2 2 1\ndirect\n0.390688 0.390688 0.390689 Bi\n0.609311 0.609312 0.609313 Bi\n0.783170 0.783170 0.783172 Te\n0.216829 0.216830 0.216830 Te\n0.000000 0.000000 0.000000 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Te",
"S"
],
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"density": 7.212706827423793,
"density_atomic": 0.030795764838984652,
"volume": 162.35998768474983,
"volume_molar": 19.5550939925886,
"formula_full": "Bi2 Te2 S1",
"formula_reduced": "Bi2Te2S",
"formula_anonymous": "AB2C2",
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"spacegroup": 166
},
{
"id": "jvasp-4101",
"created_at": "2022-09-04T14:36:31.271050Z",
"updated_at": "2022-09-04T14:36:31.271077Z",
"structure_string": "Bi2 Te2 Se1\n1.0\n4.282939 0.014769 9.640526\n2.056958 3.756689 9.640526\n0.024828 0.014769 10.549061\nBi Te Se\n2 2 1\ndirect\n0.606175 0.606175 0.606174 Bi\n0.393825 0.393825 0.393824 Bi\n0.215005 0.215005 0.215005 Te\n0.784996 0.784996 0.784995 Te\n0.000000 0.000000 0.000000 Se\n",
"nsites": 5,
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"elements": [
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"Te",
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],
"chemical_system": "Bi-Se-Te",
"density": 7.425338415952762,
"density_atomic": 0.029726895697443814,
"volume": 168.19785190116386,
"volume_molar": 20.258222793568844,
"formula_full": "Bi2 Te2 Se1",
"formula_reduced": "Bi2Te2Se",
"formula_anonymous": "AB2C2",
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"spacegroup": 166
},
{
"id": "jvasp-25",
"created_at": "2022-09-04T14:37:42.793703Z",
"updated_at": "2022-09-04T14:37:42.793730Z",
"structure_string": "Bi2 Te3\n1.0\n10.713273 0.017519 0.010423\n9.781717 4.369502 0.010423\n9.781717 2.093808 3.835182\nBi Te\n2 3\ndirect\n0.399170 0.399170 0.399168 Bi\n0.600831 0.600832 0.600830 Bi\n0.211976 0.211976 0.211975 Te\n0.000000 0.000000 0.000000 Te\n0.788025 0.788025 0.788022 Te\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Bi-Te",
"density": 7.453026807695385,
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"volume": 178.41001055154337,
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"formula_full": "Bi2 Te3",
"formula_reduced": "Bi2Te3",
"formula_anonymous": "A2B3",
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"spacegroup": 166
},
{
"id": "jvasp-86105",
"created_at": "2022-09-04T14:36:01.918005Z",
"updated_at": "2022-09-04T14:36:01.918029Z",
"structure_string": "Bi2 Te3\n1.0\n4.274650 -0.112894 8.783287\n1.934361 3.813611 8.783287\n-0.189412 -0.112894 9.766417\nBi Te\n2 3\ndirect\n0.193894 0.193895 0.193894 Bi\n0.596099 0.596101 0.596099 Bi\n0.995155 0.995158 0.995156 Te\n0.395007 0.395008 0.395007 Te\n0.794842 0.794844 0.794843 Te\n",
"nsites": 5,
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"formula_full": "Bi2 Te3",
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},
{
"id": "jvasp-86705",
"created_at": "2022-09-04T14:35:48.698682Z",
"updated_at": "2022-09-04T14:35:48.698716Z",
"structure_string": "Bi2 Te3\n1.0\n4.274650 -0.112894 8.783287\n1.934361 3.813611 8.783287\n-0.189412 -0.112894 9.766417\nBi Te\n2 3\ndirect\n0.193894 0.193895 0.193894 Bi\n0.596099 0.596101 0.596099 Bi\n0.995155 0.995158 0.995156 Te\n0.395007 0.395008 0.395007 Te\n0.794842 0.794844 0.794843 Te\n",
"nsites": 5,
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"volume_molar": 20.49893464666592,
"formula_full": "Bi2 Te3",
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"spacegroup": 166
},
{
"id": "jvasp-12986",
"created_at": "2022-09-04T14:36:58.054619Z",
"updated_at": "2022-09-04T14:36:58.054633Z",
"structure_string": "Bi2 Te4 Br8\n1.0\n7.208713 0.082879 0.034146\n-0.551777 7.610953 -0.147826\n-1.949771 -0.594004 9.077099\nBi Te Br\n2 4 8\ndirect\n0.285959 0.095663 0.615130 Bi\n0.714040 0.904337 0.384870 Bi\n0.890283 0.552075 0.802106 Te\n0.109717 0.447926 0.197894 Te\n0.762838 0.364973 0.006339 Te\n0.237161 0.635027 0.993661 Te\n0.554526 0.554564 0.319726 Br\n0.445474 0.445437 0.680274 Br\n0.788599 0.917977 0.110436 Br\n0.211400 0.082023 0.889564 Br\n0.639324 0.948061 0.701843 Br\n0.360675 0.051939 0.298157 Br\n0.068241 0.745874 0.531372 Br\n0.931759 0.254126 0.468628 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Bi",
"Te",
"Br"
],
"chemical_system": "Bi-Br-Te",
"density": 5.223434366967459,
"density_atomic": 0.028093239409570012,
"volume": 498.3405365217823,
"volume_molar": 21.4362632667721,
"formula_full": "Bi2 Te4 Br8",
"formula_reduced": "Bi(TeBr2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 2
},
{
"id": "jvasp-110279",
"created_at": "2022-09-04T14:38:16.335123Z",
"updated_at": "2022-09-04T14:38:16.335151Z",
"structure_string": "Bi2 Te4 Pb1\n1.0\n4.449321 0.007022 13.827604\n2.175713 3.881079 13.827604\n0.011965 0.007022 14.525803\nBi Te Pb\n2 4 1\ndirect\n0.428648 0.428648 0.428648 Bi\n0.000507 0.000507 0.000507 Bi\n0.862946 0.862945 0.862945 Te\n0.134681 0.134681 0.134681 Te\n0.712359 0.712358 0.712358 Te\n0.292758 0.292757 0.292757 Te\n0.568102 0.568101 0.568102 Pb\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Bi",
"Te",
"Pb"
],
"chemical_system": "Bi-Pb-Te",
"density": 7.550111977504698,
"density_atomic": 0.028027989314711788,
"volume": 249.7503449641222,
"volume_molar": 21.486167603321444,
"formula_full": "Bi2 Te4 Pb1",
"formula_reduced": "Bi2Te4Pb",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.8905457838095239,
"spacegroup": 160
},
{
"id": "jvasp-29975",
"created_at": "2022-09-04T14:38:34.227645Z",
"updated_at": "2022-09-04T14:38:34.227661Z",
"structure_string": "Bi2 Te4 Pb1\n1.0\n4.471236 0.018216 13.704688\n2.194218 3.895856 13.704688\n0.031021 0.018216 14.415598\nBi Te Pb\n2 4 1\ndirect\n0.427300 0.427301 0.427299 Bi\n0.572700 0.572702 0.572699 Bi\n0.133871 0.133872 0.133871 Te\n0.287260 0.287261 0.287260 Te\n0.712740 0.712742 0.712738 Te\n0.866128 0.866131 0.866127 Te\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 7,
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"elements": [
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],
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"density": 7.593712688021434,
"density_atomic": 0.02818984654969293,
"volume": 248.31635701387847,
"volume_molar": 21.36280078497128,
"formula_full": "Bi2 Te4 Pb1",
"formula_reduced": "Bi2Te4Pb",
"formula_anonymous": "AB2C4",
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"spacegroup": 166
},
{
"id": "jvasp-29571",
"created_at": "2022-09-04T14:37:31.617288Z",
"updated_at": "2022-09-04T14:37:31.617313Z",
"structure_string": "Bi2 Te5 Pb2\n1.0\n4.507033 0.000000 -0.000000\n-2.253517 3.903205 0.000000\n-0.000000 0.000000 18.440831\nBi Te Pb\n2 5 2\ndirect\n0.333333 0.666668 0.108826 Bi\n0.666666 0.333333 0.891174 Bi\n0.666666 0.333333 0.574922 Te\n0.666666 0.333333 0.201472 Te\n0.333333 0.666668 0.798527 Te\n0.000000 0.000000 0.000000 Te\n0.333333 0.666668 0.425078 Te\n0.000000 -0.000000 0.338174 Pb\n0.000000 -0.000000 0.661826 Pb\n",
"nsites": 9,
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"density": 7.526280950049124,
"density_atomic": 0.027742776444087007,
"volume": 324.40877062678516,
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"formula_full": "Bi2 Te5 Pb2",
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"formula_anonymous": "A2B2C5",
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"spacegroup": 164
},
{
"id": "jvasp-88587",
"created_at": "2022-09-04T14:36:21.887564Z",
"updated_at": "2022-09-04T14:36:21.887593Z",
"structure_string": "Bi2 Xe2 F18\n1.0\n5.365810 0.042370 1.784514\n0.008627 7.644677 1.479228\n0.137175 -0.047857 8.552638\nBi Xe F\n2 2 18\ndirect\n0.207804 0.343730 0.743351 Bi\n0.792197 0.656270 0.256648 Bi\n0.301844 0.169799 0.214096 Xe\n0.698158 0.830200 0.785903 Xe\n0.942067 0.882713 0.268645 F\n0.971056 0.209365 0.390668 F\n0.142047 0.549456 0.174910 F\n0.875385 0.779982 0.985100 F\n0.266979 0.449697 0.498068 F\n0.662341 0.457861 0.181316 F\n0.462621 0.123203 0.392365 F\n0.456399 0.784024 0.287439 F\n0.543602 0.215976 0.712561 F\n0.337660 0.542139 0.818683 F\n0.028945 0.790635 0.609331 F\n0.124616 0.220018 0.014900 F\n0.733023 0.550303 0.501931 F\n0.537381 0.876797 0.607635 F\n0.638312 0.123265 0.045180 F\n0.857954 0.450544 0.825089 F\n0.057935 0.117287 0.731355 F\n0.361690 0.876735 0.954819 F\n",
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"formula_full": "Bi2 Xe2 F18",
"formula_reduced": "BiXeF9",
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}
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}