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"structure_string": "Li8 B4 Pd12\n1.0\n6.810537 -0.000000 -0.000000\n0.000000 6.810537 -0.000000\n0.000000 0.000000 6.810537\nLi B Pd\n8 4 12\ndirect\n0.303766 0.303766 0.303766 Li\n0.053765 0.446235 0.553766 Li\n0.553766 0.053765 0.446235 Li\n0.446235 0.553766 0.053765 Li\n0.196235 0.696235 0.803766 Li\n0.946235 0.946235 0.946235 Li\n0.803766 0.196235 0.696235 Li\n0.696235 0.803766 0.196235 Li\n0.625000 0.625000 0.625000 B\n0.125000 0.875000 0.375000 B\n0.875000 0.375000 0.125000 B\n0.375000 0.125000 0.875000 B\n0.125000 0.306750 0.943251 Pd\n0.193251 0.056750 0.625000 Pd\n0.443251 0.375000 0.693251 Pd\n0.056750 0.625000 0.193251 Pd\n0.943251 0.125000 0.306750 Pd\n0.306750 0.943251 0.125000 Pd\n0.693251 0.443251 0.375000 Pd\n0.556750 0.875000 0.806750 Pd\n0.625000 0.193251 0.056750 Pd\n0.375000 0.693251 0.443251 Pd\n0.875000 0.806750 0.556750 Pd\n0.806750 0.556750 0.875000 Pd\n",
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{
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"structure_string": "Si8 O16\n1.0\n6.921195 0.000000 0.000000\n0.000000 6.921195 -0.000000\n0.000000 -0.000000 7.081395\nSi O\n8 16\ndirect\n0.206171 0.450483 0.949382 Si\n0.049518 0.293829 0.550617 Si\n0.950483 0.706172 0.550617 Si\n0.450483 0.793829 0.050617 Si\n0.793829 0.549518 0.949382 Si\n0.706172 0.049518 0.449383 Si\n0.293829 0.950483 0.449383 Si\n0.549518 0.206171 0.050617 Si\n0.662206 0.162206 0.250000 O\n0.818240 0.843443 0.415464 O\n0.181761 0.156558 0.415464 O\n0.500000 0.000000 0.550002 O\n0.843443 0.181761 0.584536 O\n0.000000 0.500000 0.449997 O\n0.318240 0.656558 0.915463 O\n0.000000 0.500000 0.050004 O\n0.500000 0.000000 0.949997 O\n0.162206 0.337795 0.749999 O\n0.337795 0.837795 0.250000 O\n0.656558 0.681761 0.084536 O\n0.343442 0.318240 0.084536 O\n0.156558 0.818240 0.584536 O\n0.681761 0.343442 0.915463 O\n0.837795 0.662206 0.749999 O\n",
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{
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"structure_string": "K4 In2 P4 S14\n1.0\n7.039565 5.355200 -0.002881\n-7.039565 5.355200 0.002881\n-2.794595 0.000000 8.176401\nK In P S\n4 2 4 14\ndirect\n0.388025 0.043840 0.159336 K\n0.043840 0.388026 0.840664 K\n0.611975 0.956161 0.840664 K\n0.956160 0.611975 0.159336 K\n0.311164 0.311163 0.500000 In\n0.688837 0.688837 0.500000 In\n0.063315 0.936686 0.441142 P\n0.936685 0.063316 0.558858 P\n0.611465 0.388535 0.821534 P\n0.388535 0.611465 0.178466 P\n0.266285 0.733715 0.978422 S\n0.733715 0.266285 0.021579 S\n0.992092 0.695740 0.536423 S\n0.695740 0.992093 0.463577 S\n0.007906 0.304260 0.463577 S\n0.304259 0.007907 0.536423 S\n0.366835 0.308089 0.809274 S\n0.006838 0.993162 0.198031 S\n0.633164 0.691910 0.190726 S\n0.691910 0.633164 0.809274 S\n0.644327 0.355673 0.598206 S\n0.308089 0.366835 0.190726 S\n0.993162 0.006840 0.801969 S\n0.355673 0.644328 0.401793 S\n",
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"structure_string": "K4 Sc4 F16\n1.0\n4.105280 -0.000000 0.000000\n-2.052639 7.364701 -2.402229\n0.000000 0.033488 13.386592\nK Sc F\n4 4 16\ndirect\n0.633383 0.266767 0.363761 K\n0.366617 0.733233 0.636239 K\n0.244183 0.488365 0.135877 K\n0.755817 0.511635 0.864122 K\n0.972374 0.944749 0.139592 Sc\n0.876933 0.753868 0.386532 Sc\n0.123067 0.246132 0.613467 Sc\n0.027626 0.055251 0.860408 Sc\n0.162468 0.324935 0.929261 F\n0.837532 0.675065 0.070738 F\n0.179898 0.359796 0.501406 F\n0.820102 0.640204 0.498594 F\n0.000000 0.000000 0.500000 F\n0.895762 0.791524 0.782461 F\n0.104237 0.208476 0.217539 F\n0.763537 0.527075 0.268005 F\n0.236463 0.472925 0.731995 F\n0.470252 0.940504 0.143907 F\n0.529748 0.059496 0.856093 F\n0.954821 0.909641 0.284834 F\n0.045179 0.090359 0.715166 F\n0.000000 0.000000 0.000000 F\n0.380567 0.761135 0.382485 F\n0.619433 0.238865 0.617515 F\n",
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"structure_string": "Fe2 P2 H10 C2 O8\n1.0\n4.648983 -0.029304 -0.000177\n-0.034807 5.481228 0.000302\n-0.000540 0.000805 8.379631\nFe P H C O\n2 2 10 2 8\ndirect\n0.749477 0.506896 0.012013 Fe\n0.249478 0.006899 0.987996 Fe\n0.667586 0.005285 0.193083 P\n0.167487 0.505359 0.806922 P\n0.182522 0.622026 0.183939 H\n0.157785 0.663812 0.539475 H\n0.659170 0.162704 0.460835 H\n0.336350 -0.003533 0.410457 H\n0.600831 0.841658 0.795843 H\n0.161948 0.337311 0.543327 H\n0.682482 0.122008 0.816052 H\n0.836138 0.495802 0.589592 H\n0.101060 0.341632 0.204099 H\n0.661091 0.836179 0.456350 H\n0.571932 0.000086 0.400357 C\n0.071715 0.500480 0.599653 C\n0.518375 0.007322 0.799324 O\n0.521769 0.230831 0.110910 O\n0.018492 0.507256 0.200658 O\n0.021723 0.730852 0.889124 O\n0.018235 0.278023 0.889966 O\n0.494677 0.511599 0.818580 O\n0.994772 0.011525 0.181424 O\n0.518294 0.778011 0.110016 O\n",
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"formula_reduced": "KH3O2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.9328091666666671,
"spacegroup": 14
},
{
"id": "jvasp-30304",
"created_at": "2022-09-04T14:37:56.840972Z",
"updated_at": "2022-09-04T14:37:56.840995Z",
"structure_string": "Li4 Dy2 P2 C2 O14\n1.0\n9.545472 0.000000 0.343865\n0.000000 6.593651 0.000000\n0.477684 0.000000 4.666770\nLi Dy P C O\n4 2 2 2 14\ndirect\n0.163051 0.997016 0.209214 Li\n0.163051 0.502984 0.209214 Li\n0.836949 0.497016 0.790785 Li\n0.836949 0.002984 0.790785 Li\n0.373804 0.750000 0.735575 Dy\n0.626196 0.250000 0.264424 Dy\n0.385506 0.250000 0.756337 P\n0.614494 0.750000 0.243662 P\n0.074695 0.750000 0.718488 C\n0.925305 0.250000 0.281511 C\n0.822983 0.250000 0.502246 O\n0.690682 0.940865 0.112930 O\n0.690682 0.559135 0.112930 O\n0.545479 0.250000 0.800374 O\n0.607802 0.750000 0.575834 O\n0.392198 0.250000 0.424165 O\n0.114650 0.750000 0.971092 O\n0.309318 0.440865 0.887069 O\n0.309318 0.059135 0.887069 O\n0.177017 0.750000 0.497753 O\n0.885350 0.250000 0.028907 O\n0.055050 0.250000 0.320432 O\n0.454521 0.750000 0.199625 O\n0.944950 0.750000 0.679567 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Dy",
"P",
"C",
"O"
],
"chemical_system": "C-Dy-Li-O-P",
"density": 3.7605098876726717,
"density_atomic": 0.08201170432894753,
"volume": 292.641156483426,
"volume_molar": 7.343025985468242,
"formula_full": "Li4 Dy2 P2 C2 O14",
"formula_reduced": "Li2DyPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.7071497083333336,
"spacegroup": 11
}
]
}