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"structure_string": "Li4 In4 Ge2 S12\n1.0\n6.774878 0.024678 2.131197\n3.026327 6.061430 2.131197\n0.020382 0.012656 12.268151\nLi In Ge S\n4 4 2 12\ndirect\n0.585516 0.999690 0.163125 Li\n0.999689 0.585516 0.663125 Li\n0.603890 0.396983 0.501805 Li\n0.396983 0.603891 0.001805 Li\n0.879642 0.076456 0.813052 In\n0.076456 0.879642 0.313052 In\n0.231666 0.082203 0.507060 In\n0.082203 0.231667 0.007060 In\n0.461772 0.990998 0.750663 Ge\n0.990997 0.461773 0.250663 Ge\n0.786095 0.762936 0.330386 S\n0.762935 0.786095 0.830386 S\n0.319747 0.276895 0.302523 S\n0.276895 0.319747 0.802523 S\n0.787840 0.281916 0.306736 S\n0.733999 0.232926 0.995489 S\n0.877640 0.335230 0.620646 S\n0.335230 0.877640 0.120646 S\n0.232925 0.733999 0.495489 S\n0.568595 0.039773 0.558954 S\n0.281916 0.787841 0.806736 S\n0.039772 0.568595 0.058954 S\n",
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"structure_string": "Er10 In8 Pt4\n1.0\n3.613331 -0.000000 0.000000\n0.000000 8.013089 0.000000\n0.000000 -0.000000 18.074882\nEr In Pt\n10 8 4\ndirect\n-0.000000 0.116373 0.415423 Er\n-0.000000 0.883627 0.584577 Er\n-0.000000 0.383627 0.915423 Er\n-0.000000 0.616374 0.084577 Er\n-0.000000 0.245420 0.220686 Er\n-0.000000 0.754580 0.779314 Er\n-0.000000 0.254580 0.720686 Er\n-0.000000 0.745420 0.279314 Er\n0.000000 0.000000 0.000000 Er\n-0.000000 0.500000 0.500000 Er\n0.500000 0.790367 0.433958 In\n0.500000 0.209633 0.566042 In\n0.500000 0.709633 0.933958 In\n0.500000 0.290367 0.066042 In\n0.500000 0.425888 0.353047 In\n0.500000 0.074112 0.853047 In\n0.500000 0.574112 0.646953 In\n0.500000 0.925888 0.146953 In\n0.500000 0.472129 0.803496 Pt\n0.500000 0.027871 0.303496 Pt\n0.500000 0.972129 0.696504 Pt\n0.500000 0.527871 0.196504 Pt\n",
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"structure_string": "Li6 Fe4 O12\n1.0\n4.805460 0.012231 -0.882113\n-0.415977 8.101285 2.381901\n0.054188 0.034848 4.924398\nLi Fe O\n6 4 12\ndirect\n0.749962 0.249971 0.749975 Li\n0.249970 0.749963 0.249971 Li\n0.226551 0.424457 0.575606 Li\n0.726564 0.924492 0.075494 Li\n0.273416 0.075511 0.924505 Li\n0.773415 0.575487 0.424579 Li\n0.998580 0.833808 0.666173 Fe\n0.001435 0.166200 0.333805 Fe\n0.498579 0.333817 0.166181 Fe\n0.501439 0.666209 0.833807 Fe\n0.853482 0.723507 0.003032 O\n0.353474 0.223503 0.503043 O\n0.408504 0.538528 0.188074 O\n0.908499 0.038529 0.688058 O\n0.646537 0.776508 0.496946 O\n0.645674 0.145625 0.124863 O\n0.354341 0.854391 0.875118 O\n0.854336 0.354387 0.375134 O\n0.145675 0.645622 0.624871 O\n0.591518 0.461486 0.811926 O\n0.146538 0.276514 -0.003059 O\n0.091512 0.961490 0.311904 O\n",
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"structure_string": "In4 Si4 O14\n1.0\n5.833274 0.000000 3.367843\n1.944424 5.499664 3.367843\n0.000000 0.000000 6.735685\nIn Si O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 -0.000000 -0.000000 In\n-0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.499999 0.500000 0.500000 Si\n0.499999 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 -0.000000 0.500000 Si\n0.571016 0.178983 0.178983 O\n0.178983 0.178983 0.571017 O\n0.571016 0.571016 0.178983 O\n0.428983 0.821016 0.821017 O\n0.125000 0.125000 0.125000 O\n0.571016 0.178983 0.571017 O\n0.178983 0.571016 0.178983 O\n0.428983 0.821016 0.428984 O\n0.428983 0.428983 0.821017 O\n0.821016 0.821016 0.428984 O\n0.821016 0.428983 0.821017 O\n0.178983 0.571016 0.571017 O\n0.874999 0.874999 0.875001 O\n0.821016 0.428983 0.428984 O\n",
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.682964 -0.019491 -0.233269\n-2.103461 4.051500 -0.728722\n0.056028 -0.048444 10.005630\nZn H C O\n1 10 7 4\ndirect\n0.277563 0.628730 0.812035 Zn\n0.956718 0.381871 0.490633 H\n0.772545 -0.071322 0.277567 H\n0.610064 0.138376 0.193645 H\n0.164732 0.629741 0.226138 H\n0.322398 0.412968 0.307321 H\n0.725165 0.712041 0.040420 H\n0.144445 0.980711 0.092405 H\n0.511906 0.833450 0.534148 H\n0.402505 0.074841 0.442366 H\n0.817360 0.615657 0.410816 H\n0.240795 0.042441 0.637110 C\n0.314066 0.888693 0.506076 C\n0.026118 0.569693 0.427583 C\n0.104117 0.443347 0.290013 C\n0.830367 0.113144 0.212807 C\n0.906832 0.970978 0.076324 C\n0.913578 0.163762 0.967345 C\n0.672969 0.067903 0.877258 O\n0.089923 -0.134624 0.720794 O\n0.332341 0.353267 0.655227 O\n0.172486 0.435641 0.972981 O\n",
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"created_at": "2022-09-04T14:38:43.876792Z",
"updated_at": "2022-09-04T14:38:43.876818Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.954188 -0.124089 0.537000\n2.929027 3.883846 0.446864\n-0.104097 0.063020 9.455831\nZn H C O\n1 10 7 4\ndirect\n0.693751 0.165909 0.820085 Zn\n0.406943 0.342275 0.447643 H\n0.047044 0.595578 0.224385 H\n0.396708 0.258802 0.132338 H\n0.351783 0.844214 0.298557 H\n0.019910 0.188682 0.393771 H\n0.733477 0.346539 0.167934 H\n0.075533 0.064761 0.057689 H\n0.593291 0.631056 0.533545 H\n0.804723 0.785157 0.597248 H\n0.732745 -0.016332 0.356888 H\n0.293201 0.049771 0.668790 C\n0.570703 0.860259 0.556742 C\n0.497645 0.085683 0.419505 C\n0.249771 0.102880 0.328926 C\n0.167770 0.333419 0.194824 C\n0.944021 0.315982 0.102396 C\n0.792413 0.578988 0.981607 C\n0.612722 0.570764 0.896592 O\n0.292595 0.247238 0.749238 O\n0.054731 0.019400 0.671455 O\n0.837392 0.811535 0.973570 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.000581903002473,
"density_atomic": 0.1185588750854762,
"volume": 185.5618146185925,
"volume_molar": 5.079451669609954,
"formula_full": "Zn1 H10 C7 O4",
"formula_reduced": "ZnH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.366537927272727,
"spacegroup": 1
}
]
}