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{
"id": "jvasp-58388",
"created_at": "2022-09-04T14:37:30.312536Z",
"updated_at": "2022-09-04T14:37:30.312552Z",
"structure_string": "Al2 B2 O6\n1.0\n4.071235 -0.002963 3.380454\n1.585241 3.749929 3.380454\n-0.004473 -0.002963 5.291730\nAl B O\n2 2 6\ndirect\n0.499999 0.500001 0.499999 Al\n0.000000 0.000000 0.000000 Al\n0.749999 0.750001 0.749999 B\n0.250000 0.250000 0.250000 B\n0.749999 0.057744 0.442257 O\n0.442257 0.750000 0.057742 O\n0.942256 0.557744 0.249999 O\n0.250000 0.942258 0.557741 O\n0.557742 0.250001 0.942256 O\n0.057743 0.442258 0.749999 O\n",
"nsites": 10,
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"formula_full": "Al2 B2 O6",
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{
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"created_at": "2022-09-04T14:38:42.313441Z",
"updated_at": "2022-09-04T14:38:42.313476Z",
"structure_string": "Al1 B1 O4\n1.0\n2.591312 -3.098207 0.000000\n2.591312 3.098207 0.000000\n0.000000 0.000000 3.052186\nAl B O\n1 1 4\ndirect\n0.000000 0.000000 0.019622 Al\n0.500000 0.500000 0.322370 B\n0.297792 0.702209 0.064438 O\n0.761421 0.761421 0.516614 O\n0.702209 0.297792 0.064438 O\n0.238580 0.238580 0.516614 O\n",
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{
"id": "jvasp-114897",
"created_at": "2022-09-04T14:38:43.212280Z",
"updated_at": "2022-09-04T14:38:43.212297Z",
"structure_string": "Al1 B1 O4\n1.0\n2.648140 -3.158786 0.000000\n2.648140 3.158786 0.000000\n0.000000 0.000000 2.916843\nAl B O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 B\n0.733043 0.733043 0.000000 O\n0.796355 0.203645 0.500000 O\n0.203645 0.796355 0.500000 O\n0.266958 0.266958 0.000000 O\n",
"nsites": 6,
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"elements": [
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"density": 3.46378245393001,
"density_atomic": 0.12295524376146173,
"volume": 48.79824411263214,
"volume_molar": 4.897831581451868,
"formula_full": "Al1 B1 O4",
"formula_reduced": "AlBO4",
"formula_anonymous": "ABC4",
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"spacegroup": 65
},
{
"id": "jvasp-91482",
"created_at": "2022-09-04T14:35:57.242227Z",
"updated_at": "2022-09-04T14:35:57.242252Z",
"structure_string": "Al4 B4 Pb4 O16\n1.0\n5.798416 -0.000000 0.000000\n0.000000 6.857548 0.000000\n0.000000 0.000000 8.231830\nAl B Pb O\n4 4 4 16\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.750001 0.728015 0.242709 B\n0.750001 0.228015 0.257291 B\n0.250000 0.771986 0.742709 B\n0.250000 0.271985 0.757291 B\n0.750001 0.451567 0.859880 Pb\n0.750001 0.951567 0.640120 Pb\n0.250000 0.548434 0.140120 Pb\n0.250000 0.048433 0.359880 Pb\n0.750001 0.829555 0.097019 O\n0.543926 0.674604 0.316023 O\n0.750001 0.603764 0.607207 O\n0.250000 0.670446 0.597019 O\n0.043925 0.825397 0.816023 O\n0.543926 0.174603 0.183977 O\n0.250000 0.170446 0.902981 O\n0.956075 0.674604 0.316023 O\n0.250000 0.896236 0.107207 O\n0.043925 0.325397 0.683977 O\n0.750001 0.103764 0.892793 O\n0.456075 0.325397 0.683977 O\n0.250000 0.396236 0.392793 O\n0.956075 0.174603 0.183977 O\n0.750001 0.329554 0.402981 O\n0.456075 0.825397 0.816023 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Al-B-O-Pb",
"density": 6.27016672195229,
"density_atomic": 0.08554279026728596,
"volume": 327.3215651782171,
"volume_molar": 7.03991621173835,
"formula_full": "Al4 B4 Pb4 O16",
"formula_reduced": "AlBPbO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-4264",
"created_at": "2022-09-04T14:37:28.911678Z",
"updated_at": "2022-09-04T14:37:28.911734Z",
"structure_string": "Al4 Br12\n1.0\n0.000000 7.484806 -0.111218\n6.893358 0.000000 0.000000\n0.000000 -1.325558 -9.978995\nAl Br\n4 12\ndirect\n0.702299 0.096103 0.049604 Al\n0.297702 0.596103 0.450396 Al\n0.297702 0.903897 0.950396 Al\n0.702298 0.403897 0.549604 Al\n0.911650 0.911344 0.169782 Br\n0.088351 0.411344 0.330219 Br\n0.088351 0.088656 0.830219 Br\n0.911650 0.588656 0.669782 Br\n0.751132 0.410599 0.005725 Br\n0.248869 0.910599 0.494276 Br\n0.248868 0.589401 0.994276 Br\n0.751132 0.089401 0.505725 Br\n0.421905 0.071330 0.153474 Br\n0.578096 0.571330 0.346526 Br\n0.578096 0.928670 0.846526 Br\n0.421905 0.428670 0.653474 Br\n",
"nsites": 16,
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"elements": [
"Al",
"Br"
],
"chemical_system": "Al-Br",
"density": 3.4337369623570537,
"density_atomic": 0.031014545662899726,
"volume": 515.8869703882056,
"volume_molar": 19.41714969954829,
"formula_full": "Al4 Br12",
"formula_reduced": "AlBr3",
"formula_anonymous": "AB3",
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"spacegroup": 14
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{
"id": "jvasp-31825",
"created_at": "2022-09-04T14:37:59.133094Z",
"updated_at": "2022-09-04T14:37:59.133125Z",
"structure_string": "Al6 Br24\n1.0\n12.409016 0.000000 -0.000000\n6.204508 10.746522 -0.000000\n6.204508 3.582174 10.131918\nAl Br\n6 24\ndirect\n0.250000 0.250000 0.750000 Al\n0.750001 0.250000 0.750000 Al\n0.750001 0.750000 0.250000 Al\n0.250001 0.749999 0.750000 Al\n0.250000 0.750000 0.250000 Al\n0.750000 0.250000 0.250000 Al\n0.286756 0.067019 0.713245 Br\n0.786756 0.213244 0.567020 Br\n0.786756 0.567019 0.432981 Br\n0.713245 0.286755 0.067020 Br\n0.213245 0.432980 0.567020 Br\n0.432981 0.786755 0.567020 Br\n0.067020 0.713244 0.286755 Br\n0.432981 0.567019 0.213245 Br\n0.567020 0.786755 0.213245 Br\n0.213245 0.567019 0.786756 Br\n0.432981 0.213244 0.786756 Br\n0.713245 0.067019 0.932981 Br\n0.713245 0.932980 0.286755 Br\n0.567020 0.432980 0.786756 Br\n0.786756 0.432980 0.213245 Br\n0.286756 0.713244 0.932981 Br\n0.067020 0.932980 0.713245 Br\n0.286756 0.932980 0.067020 Br\n0.067020 0.286755 0.932981 Br\n0.932981 0.286755 0.713245 Br\n0.932981 0.713244 0.067020 Br\n0.932981 0.067019 0.286755 Br\n0.213245 0.786755 0.432981 Br\n0.567020 0.213244 0.432981 Br\n",
"nsites": 30,
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"elements": [
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"Br"
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"density": 2.5558118483215737,
"density_atomic": 0.02220364687839022,
"volume": 1351.1293961893084,
"volume_molar": 27.122304696086076,
"formula_full": "Al6 Br24",
"formula_reduced": "AlBr4",
"formula_anonymous": "AB4",
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"spacegroup": 226
},
{
"id": "jvasp-79567",
"created_at": "2022-09-04T14:37:12.877887Z",
"updated_at": "2022-09-04T14:37:12.877906Z",
"structure_string": "Al1 C3\n1.0\n3.223785 0.000000 0.000000\n0.000000 3.223785 0.000000\n-0.000000 0.000000 3.223785\nAl C\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500001 0.500001 C\n0.500001 0.000000 0.500001 C\n0.500001 0.500001 0.000000 C\n",
"nsites": 4,
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"elements": [
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"C"
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"density": 3.123096794874342,
"density_atomic": 0.11938830342253992,
"volume": 33.504119627558254,
"volume_molar": 5.044163110925865,
"formula_full": "Al1 C3",
"formula_reduced": "AlC3",
"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-121046",
"created_at": "2022-09-04T14:38:54.260993Z",
"updated_at": "2022-09-04T14:38:54.261020Z",
"structure_string": "Al1 C3\n1.0\n3.252992 0.019673 0.398203\n0.063709 -5.606045 -0.269865\n-1.311892 1.077581 -2.805111\nAl C\n1 3\ndirect\n0.857916 0.556077 0.130404 Al\n0.736927 0.192655 0.888326 C\n0.657289 0.954119 0.729182 C\n0.571802 0.697857 0.558458 C\n",
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"C"
],
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"density": 2.126311761004688,
"density_atomic": 0.08128366501812403,
"volume": 49.21037946687209,
"volume_molar": 7.408795800062938,
"formula_full": "Al1 C3",
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"energy_above_hull": 5.0678532,
"spacegroup": 160
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{
"id": "jvasp-110745",
"created_at": "2022-09-04T14:38:38.080446Z",
"updated_at": "2022-09-04T14:38:38.080466Z",
"structure_string": "Al1 Cd3\n1.0\n4.019231 -0.037876 -3.629079\n-0.818675 3.935152 -3.629079\n0.031105 0.037876 5.415114\nAl Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.749999 0.250000 0.499999 Cd\n0.250000 0.750000 0.499999 Cd\n0.500000 0.499999 -0.000001 Cd\n",
"nsites": 4,
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"elements": [
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"density": 6.984347376310392,
"density_atomic": 0.04619334878073772,
"volume": 86.59255294493761,
"volume_molar": 13.03681356505417,
"formula_full": "Al1 Cd3",
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"spacegroup": 139
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{
"id": "jvasp-111243",
"created_at": "2022-09-04T14:38:46.224302Z",
"updated_at": "2022-09-04T14:38:46.224324Z",
"structure_string": "Al1 Cd1 Cu3 Se4\n1.0\n5.860010 0.000000 0.000000\n0.000000 5.860010 0.000000\n-0.000000 -0.000000 5.860010\nAl Cd Cu Se\n1 1 3 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Cd\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.238422 0.238422 0.238422 Se\n0.761578 0.761578 0.238422 Se\n0.238422 0.761578 0.761578 Se\n0.761578 0.238422 0.761578 Se\n",
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],
"chemical_system": "Al-Cd-Cu-Se",
"density": 5.329659952736813,
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"volume": 201.23108618975797,
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"formula_full": "Al1 Cd1 Cu3 Se4",
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"formula_anonymous": "ABC3D4",
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{
"id": "jvasp-116103",
"created_at": "2022-09-04T14:38:41.777876Z",
"updated_at": "2022-09-04T14:38:41.777913Z",
"structure_string": "Al1 Cd1 O1\n1.0\n6.350127 0.000000 0.000000\n0.000000 6.350127 0.000000\n0.000000 0.000000 4.762595\nAl Cd O\n1 1 1\ndirect\n-0.016502 -0.058384 0.000000 Al\n0.339868 0.001167 0.000000 Cd\n0.046033 0.261115 0.000000 O\n",
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"density_atomic": 0.015621142021024966,
"volume": 192.04741855379137,
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"formula_full": "Al1 Cd1 O1",
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{
"id": "jvasp-116102",
"created_at": "2022-09-04T14:38:40.627832Z",
"updated_at": "2022-09-04T14:38:40.627857Z",
"structure_string": "Al1 Cd1 O2\n1.0\n2.777009 0.000000 0.000000\n0.000000 2.777009 0.000000\n0.000000 -0.000000 6.924585\nAl Cd O\n1 1 2\ndirect\n0.500000 0.500000 0.594390 Al\n0.000000 0.000000 0.036675 Cd\n0.000000 0.000000 0.535434 O\n0.500000 0.500000 0.843503 O\n",
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"volume": 53.40086909033171,
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"formula_full": "Al1 Cd1 O2",
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}