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"structure_string": "La4 V2 Fe2 O12\n1.0\n5.447325 0.000050 0.000519\n0.000036 7.732548 0.002223\n-0.000768 0.001789 5.484872\nLa V Fe O\n4 2 2 12\ndirect\n0.522256 0.250685 0.503931 La\n0.022334 0.249304 0.996311 La\n0.477738 0.749313 0.496064 La\n0.977673 0.750700 0.003687 La\n0.000006 -0.000000 0.499999 V\n0.499994 0.499999 -0.000000 V\n0.000001 0.500000 0.500000 Fe\n0.499999 0.000000 0.000001 Fe\n0.723082 0.966822 0.276242 O\n0.223083 0.533262 0.223756 O\n0.724420 0.533121 0.275861 O\n0.224391 0.966819 0.224089 O\n0.275587 0.466876 0.724137 O\n0.493680 0.249523 0.063081 O\n0.506325 0.750479 0.936919 O\n0.006207 0.749524 0.562981 O\n0.776919 0.466741 0.776243 O\n0.993793 0.250477 0.437021 O\n0.775608 0.033182 0.775912 O\n0.276915 0.033178 0.723758 O\n",
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"structure_string": "Rb4 Cu4 Te4 S12\n1.0\n10.570131 0.000000 0.000000\n-0.000000 7.103955 2.022549\n-0.000000 0.003138 8.083214\nRb Cu Te S\n4 4 4 12\ndirect\n0.239847 0.474456 0.883383 Rb\n0.760153 0.525545 0.116617 Rb\n0.739847 0.525545 0.616616 Rb\n0.260153 0.474456 0.383383 Rb\n0.249507 0.914661 0.520336 Cu\n0.750493 0.085340 0.479663 Cu\n0.749507 0.085340 0.979663 Cu\n0.250493 0.914661 0.020336 Cu\n0.999171 0.063928 0.732935 Te\n0.000828 0.936073 0.267064 Te\n0.499171 0.936074 0.767064 Te\n0.500828 0.063927 0.232936 Te\n0.938116 0.263260 0.914804 S\n0.060201 0.738542 0.548604 S\n0.939799 0.261459 0.451395 S\n0.560201 0.261459 0.951395 S\n0.439799 0.738542 0.048605 S\n0.729921 0.892978 0.776180 S\n0.270079 0.107023 0.223819 S\n0.229921 0.107023 0.723819 S\n0.770079 0.892978 0.276181 S\n0.438116 0.736741 0.585195 S\n0.561884 0.263260 0.414805 S\n0.061884 0.736741 0.085195 S\n",
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"structure_string": "K4 Ag4 Te4 S12\n1.0\n10.680776 0.000000 0.000000\n-0.000000 7.011611 2.045657\n-0.000000 0.008372 8.407767\nK Ag Te S\n4 4 4 12\ndirect\n0.247159 0.486637 0.879395 K\n0.752841 0.513363 0.120606 K\n0.747159 0.513363 0.620606 K\n0.252841 0.486637 0.379395 K\n0.253733 0.913952 0.518094 Ag\n0.746267 0.086048 0.481907 Ag\n0.753733 0.086048 0.981907 Ag\n0.246267 0.913952 0.018094 Ag\n0.010061 0.088775 0.726121 Te\n0.989939 0.911225 0.273880 Te\n0.510061 0.911225 0.773880 Te\n0.489939 0.088775 0.226121 Te\n0.952919 0.289251 0.900729 S\n0.049039 0.722077 0.546940 S\n0.950961 0.277922 0.453061 S\n0.549040 0.277922 0.953061 S\n0.450961 0.722078 0.046940 S\n0.734722 0.854442 0.787389 S\n0.265279 0.145557 0.212611 S\n0.234722 0.145557 0.712612 S\n0.765279 0.854442 0.287389 S\n0.452919 0.710748 0.599272 S\n0.547082 0.289251 0.400729 S\n0.047082 0.710749 0.099272 S\n",
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"S"
],
"chemical_system": "Ba-Na-S-V",
"density": 3.201948264629337,
"density_atomic": 0.03975576407824422,
"volume": 704.3003863513368,
"volume_molar": 15.147843085464759,
"formula_full": "Ba4 Na4 V4 S16",
"formula_reduced": "BaNaVS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.5801927385714287,
"spacegroup": 14
},
{
"id": "jvasp-122512",
"created_at": "2022-09-04T14:38:54.439370Z",
"updated_at": "2022-09-04T14:38:54.439397Z",
"structure_string": "Ho4 Mo4 O16 F4\n1.0\n12.246132 0.000000 0.000000\n-0.000000 4.773756 2.046350\n-0.000000 -0.009299 6.646352\nHo Mo O F\n4 4 16 4\ndirect\n0.050722 0.361278 0.800264 Ho\n0.449278 0.361278 0.300264 Ho\n0.949278 0.638723 0.199736 Ho\n0.550722 0.638723 0.699736 Ho\n0.855782 0.923976 0.628468 Mo\n0.644218 0.923976 0.128468 Mo\n0.355782 0.076025 0.871531 Mo\n0.144218 0.076025 0.371531 Mo\n0.654900 0.241003 0.905009 O\n0.154900 0.758997 0.594990 O\n0.434630 0.307805 0.962408 O\n0.934629 0.692196 0.537591 O\n0.430624 0.003151 0.663180 O\n0.565370 0.692196 0.037591 O\n0.845099 0.241003 0.405010 O\n0.778395 0.810180 0.206095 O\n0.930624 0.996850 0.836819 O\n0.345100 0.758997 0.094990 O\n0.065370 0.307805 0.462409 O\n0.221605 0.189821 0.793904 O\n0.721605 0.810180 0.706095 O\n0.278395 0.189821 0.293904 O\n0.069376 0.003151 0.163180 O\n0.569376 0.996850 0.336820 O\n0.900193 0.452269 0.964430 F\n0.400193 0.547731 0.535569 F\n0.599807 0.452269 0.464430 F\n0.099807 0.547731 0.035569 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ho",
"Mo",
"O",
"F"
],
"chemical_system": "F-Ho-Mo-O",
"density": 5.874837391154901,
"density_atomic": 0.07202033678740477,
"volume": 388.779076146958,
"volume_molar": 8.361722575356213,
"formula_full": "Ho4 Mo4 O16 F4",
"formula_reduced": "HoMoO4F",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.313597964166666,
"spacegroup": 14
}
]
}