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{
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"created_at": "2022-09-04T14:36:19.375294Z",
"updated_at": "2022-09-04T14:36:19.375318Z",
"structure_string": "Na8 P8 O24\n1.0\n5.607361 0.000000 1.784793\n2.803680 9.294104 0.892396\n-0.015234 0.000000 9.748700\nNa P O\n8 8 24\ndirect\n0.516336 0.268756 0.555749 Na\n0.714908 0.444250 0.768756 Na\n0.927915 0.055749 0.731243 Na\n0.072086 0.944250 0.268757 Na\n0.285093 0.555749 0.231244 Na\n0.340843 0.231243 0.944250 Na\n0.659158 0.768756 0.055750 Na\n0.483664 0.731243 0.444251 Na\n0.499407 0.059297 0.293787 P\n0.852491 0.440703 0.206213 P\n0.147509 0.559297 0.793787 P\n0.058704 0.293787 0.440703 P\n0.793194 0.206213 0.059297 P\n0.941296 0.706213 0.559297 P\n0.500594 0.940702 0.706213 P\n0.206807 0.793787 0.940703 P\n0.882648 0.582387 0.881542 O\n0.117352 0.417612 0.118458 O\n0.562405 0.141984 0.139456 O\n0.678195 0.589694 0.238694 O\n0.493417 0.089695 0.738694 O\n-0.034964 0.881542 0.917613 O\n0.156156 0.641984 0.639456 O\n0.437596 0.858015 0.860544 O\n0.767890 0.238694 0.910305 O\n0.764190 0.618457 0.582388 O\n0.204389 0.139456 0.358016 O\n0.034965 0.118458 0.082388 O\n0.346578 0.917612 0.618458 O\n0.298140 0.639456 0.858016 O\n0.083112 0.738694 0.410306 O\n0.701861 0.360544 0.141984 O\n0.235810 0.381542 0.417612 O\n0.653423 0.082388 0.381542 O\n0.843845 0.358016 0.360544 O\n0.321806 0.410305 0.761306 O\n0.916889 0.261306 0.589694 O\n0.506584 0.910305 0.261306 O\n0.232111 0.761306 0.089695 O\n0.795612 0.860544 0.641984 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Na-O-P",
"density": 2.6646954183022156,
"density_atomic": 0.07869212642643833,
"volume": 508.31006628588364,
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"formula_full": "Na8 P8 O24",
"formula_reduced": "NaPO3",
"formula_anonymous": "ABC3",
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"spacegroup": 88
},
{
"id": "jvasp-97412",
"created_at": "2022-09-04T14:35:49.998286Z",
"updated_at": "2022-09-04T14:35:49.998314Z",
"structure_string": "Cd4 Ge4 Bi8 O24\n1.0\n5.683779 0.000000 0.000000\n0.000000 10.125678 -0.033041\n0.000000 0.034838 10.610243\nCd Ge Bi O\n4 4 8 24\ndirect\n0.749980 0.611447 0.499996 Cd\n0.249980 0.888554 0.000004 Cd\n0.750020 0.111447 -0.000004 Cd\n0.250020 0.388554 0.500004 Cd\n0.749938 0.651799 0.999987 Ge\n0.249938 0.848202 0.500013 Ge\n0.750063 0.151799 0.499987 Ge\n0.250062 0.348202 0.000013 Ge\n0.784711 0.887744 0.259071 Bi\n0.715288 0.887758 0.740888 Bi\n0.284711 0.612257 0.240929 Bi\n0.215289 0.112256 0.740929 Bi\n0.784712 0.387758 0.240889 Bi\n0.215288 0.612242 0.759111 Bi\n0.284712 0.112242 0.259111 Bi\n0.715289 0.387744 0.759071 Bi\n0.621617 0.553615 0.121438 O\n0.534437 0.749948 0.920974 O\n0.534688 0.250040 0.578995 O\n0.965563 0.249948 0.420974 O\n0.014594 0.468320 0.647909 O\n0.878373 0.553635 0.878565 O\n0.034688 0.249960 0.921004 O\n0.034437 0.750052 0.579025 O\n0.014586 0.968333 0.852087 O\n0.465312 0.749960 0.421005 O\n0.378372 0.946366 0.621434 O\n0.121617 0.946385 0.378562 O\n0.378383 0.446385 0.878562 O\n0.621628 0.053634 0.378565 O\n0.985406 0.531681 0.352091 O\n0.121628 0.446366 0.121434 O\n0.985414 0.031668 0.147913 O\n0.878384 0.053615 0.621438 O\n0.514586 0.531668 0.647913 O\n0.965312 0.750040 0.078995 O\n0.514594 0.031681 0.852091 O\n0.485406 0.968320 0.147909 O\n0.465563 0.250052 0.079026 O\n0.485414 0.468332 0.352087 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Ge",
"Bi",
"O"
],
"chemical_system": "Bi-Cd-Ge-O",
"density": 7.603264172107541,
"density_atomic": 0.06550413442320105,
"volume": 610.648478179605,
"volume_molar": 9.193527726193427,
"formula_full": "Cd4 Ge4 Bi8 O24",
"formula_reduced": "CdGe(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.66655153,
"spacegroup": 60
},
{
"id": "jvasp-33078",
"created_at": "2022-09-04T14:37:08.722453Z",
"updated_at": "2022-09-04T14:37:08.722473Z",
"structure_string": "Al6 Bi10 Br24\n1.0\n10.820129 0.111962 6.429685\n3.712224 10.164011 6.429685\n0.158338 0.111962 12.585347\nAl Bi Br\n6 10 24\ndirect\n0.769900 0.730100 0.250000 Al\n0.250000 0.769900 0.730100 Al\n0.230100 0.269900 0.750000 Al\n0.269900 0.750000 0.230100 Al\n0.730100 0.250000 0.769900 Al\n0.750000 0.230100 0.269900 Al\n0.250000 0.405321 0.094679 Bi\n0.094679 0.250000 0.405321 Bi\n0.405321 0.094679 0.250000 Bi\n0.750000 0.594678 0.905321 Bi\n0.327315 0.327314 0.327314 Bi\n0.594679 0.905321 0.750000 Bi\n0.827315 0.827314 0.827314 Bi\n0.672685 0.672685 0.672685 Bi\n0.172685 0.172685 0.172685 Bi\n0.905321 0.750000 0.594678 Bi\n0.309237 0.932317 0.039624 Br\n0.595648 0.771375 0.200561 Br\n0.799439 0.404352 0.228624 Br\n0.039625 0.309237 0.932318 Br\n0.690763 0.067682 0.960375 Br\n0.299439 0.728625 0.904352 Br\n0.190763 0.460375 0.567683 Br\n0.932318 0.039624 0.309237 Br\n0.904352 0.299439 0.728625 Br\n0.960375 0.690762 0.067682 Br\n0.728625 0.904352 0.299439 Br\n0.809237 0.539624 0.432317 Br\n0.567683 0.190762 0.460375 Br\n0.771375 0.200561 0.595648 Br\n0.700561 0.271375 0.095648 Br\n0.460375 0.567682 0.190762 Br\n0.539625 0.432317 0.809237 Br\n0.228625 0.799439 0.404352 Br\n0.432317 0.809237 0.539624 Br\n0.404352 0.228625 0.799439 Br\n0.067682 0.960375 0.690763 Br\n0.200561 0.595648 0.771375 Br\n0.095648 0.700561 0.271375 Br\n0.271375 0.095648 0.700561 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Bi",
"Br"
],
"chemical_system": "Al-Bi-Br",
"density": 5.077678694498043,
"density_atomic": 0.029336187287223415,
"volume": 1363.5037030671303,
"volume_molar": 20.52802806662876,
"formula_full": "Al6 Bi10 Br24",
"formula_reduced": "Al3Bi5Br12",
"formula_anonymous": "A3B5C12",
"energy_above_hull": 0.4991759579999999,
"spacegroup": 167
},
{
"id": "jvasp-27801",
"created_at": "2022-09-04T14:37:08.093913Z",
"updated_at": "2022-09-04T14:37:08.093930Z",
"structure_string": "Ta12 Br28\n1.0\n9.721871 0.014116 0.000000\n-0.617668 9.702240 0.000000\n0.000000 0.000000 11.636650\nTa Br\n12 28\ndirect\n0.546616 0.337314 0.107857 Ta\n0.374091 0.374092 0.911043 Ta\n0.874091 0.874092 0.588957 Ta\n0.625908 0.625909 0.088957 Ta\n0.337314 0.546616 0.107857 Ta\n0.125908 0.125909 0.411043 Ta\n0.046616 0.837314 0.392143 Ta\n0.453384 0.662686 0.892143 Ta\n0.662686 0.453384 0.892143 Ta\n0.837314 0.046617 0.392143 Ta\n0.162686 0.953384 0.607857 Ta\n0.953384 0.162686 0.607857 Ta\n0.719784 0.470118 0.247767 Br\n0.470118 0.719784 0.247767 Br\n0.029882 0.780216 0.747767 Br\n0.219784 0.970118 0.252233 Br\n0.280216 0.529882 0.752233 Br\n0.529882 0.280216 0.752233 Br\n0.970118 0.219785 0.252233 Br\n0.780216 0.029882 0.747767 Br\n0.106763 0.606763 0.250000 Br\n0.743789 0.256211 0.500000 Br\n0.393236 0.893237 0.750000 Br\n0.893236 0.393237 0.750000 Br\n0.606763 0.106764 0.250000 Br\n0.137975 0.388728 0.013503 Br\n0.362025 0.111273 0.513503 Br\n0.888727 0.637975 0.486497 Br\n0.611272 0.862025 0.986497 Br\n0.243789 0.756211 0.000000 Br\n0.862025 0.611273 0.986497 Br\n0.111272 0.362025 0.513503 Br\n0.388728 0.137975 0.013503 Br\n0.358903 0.358903 0.270393 Br\n0.141097 0.141097 0.770393 Br\n0.858903 0.858904 0.229607 Br\n0.641097 0.641097 0.729607 Br\n0.756210 0.243790 0.000000 Br\n0.637975 0.888728 0.486497 Br\n0.256210 0.743790 0.500000 Br\n",
"nsites": 40,
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"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 6.6691170268747495,
"density_atomic": 0.0364392985965704,
"volume": 1097.715969861306,
"volume_molar": 16.526500212511753,
"formula_full": "Ta12 Br28",
"formula_reduced": "Ta3Br7",
"formula_anonymous": "A3B7",
"energy_above_hull": 2.2521316335,
"spacegroup": 64
}
]
}