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{
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"structure_string": "Pu2 Ir4\n1.0\n0.000000 3.734003 3.734003\n3.734003 0.000000 3.734003\n3.734003 3.734003 0.000000\nPu Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Pu\n0.000000 0.000000 0.000000 Pu\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n",
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{
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"structure_string": "Gd1 Bi2 Br1 O4\n1.0\n3.944661 0.000000 0.000000\n0.000000 3.944661 0.000000\n0.000000 0.000000 9.372463\nGd Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.269871 Bi\n0.500000 0.500000 0.730129 Bi\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.151612 O\n0.500000 0.000000 0.848388 O\n0.000000 0.500000 0.848388 O\n0.500000 0.000000 0.151612 O\n",
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{
"id": "mp-1201052",
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"structure_string": "Ba8 Ge40 Pt6\n1.0\n10.895786 0.000000 0.000000\n0.000000 10.895786 0.000000\n0.000000 0.000000 10.895786\nBa Ge Pt\n8 40 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.250000 0.500000 Ba\n0.750000 0.500000 0.000000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.750000 0.500000 Ba\n0.250000 0.500000 0.000000 Ba\n0.500000 0.000000 0.250000 Ba\n0.683266 0.316734 0.683266 Ge\n0.316734 0.683266 0.316734 Ge\n0.683266 0.683266 0.316734 Ge\n0.316734 0.316734 0.683266 Ge\n0.316734 0.683266 0.683266 Ge\n0.683266 0.316734 0.316734 Ge\n0.316734 0.316734 0.316734 Ge\n0.683266 0.683266 0.683266 Ge\n0.183266 0.183266 0.816734 Ge\n0.816734 0.816734 0.183266 Ge\n0.183266 0.816734 0.183266 Ge\n0.816734 0.183266 0.816734 Ge\n0.816734 0.183266 0.183266 Ge\n0.183266 0.816734 0.816734 Ge\n0.816734 0.816734 0.816734 Ge\n0.183266 0.183266 0.183266 Ge\n0.620015 0.184487 0.500000 Ge\n0.815513 0.500000 0.620015 Ge\n0.500000 0.379985 0.815513 Ge\n0.379985 0.815513 0.500000 Ge\n0.184487 0.500000 0.379985 Ge\n0.500000 0.620015 0.184487 Ge\n0.620015 0.815513 0.500000 Ge\n0.815513 0.500000 0.379985 Ge\n0.379985 0.184487 0.500000 Ge\n0.184487 0.500000 0.620015 Ge\n0.500000 0.620015 0.815513 Ge\n0.500000 0.379985 0.184487 Ge\n0.120015 0.000000 0.684487 Ge\n0.315513 0.120015 0.000000 Ge\n0.000000 0.315513 0.879985 Ge\n0.879985 0.000000 0.315513 Ge\n0.684487 0.879985 0.000000 Ge\n0.000000 0.684487 0.120015 Ge\n0.120015 0.000000 0.315513 Ge\n0.315513 0.879985 0.000000 Ge\n0.879985 0.000000 0.684487 Ge\n0.684487 0.120015 0.000000 Ge\n0.000000 0.315513 0.120015 Ge\n0.000000 0.684487 0.879985 Ge\n0.000000 0.500000 0.750000 Pt\n0.500000 0.250000 0.000000 Pt\n0.750000 0.000000 0.500000 Pt\n0.000000 0.500000 0.250000 Pt\n0.500000 0.750000 0.000000 Pt\n0.250000 0.000000 0.500000 Pt\n",
"nsites": 54,
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"elements": [
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"density": 6.642938906844047,
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"volume": 1293.5275845850977,
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"formula_full": "Ba8 Ge40 Pt6",
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"energy": -252.83939489,
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"spacegroup": 223
},
{
"id": "mp-1199425",
"created_at": "2022-09-04T14:44:19.073332Z",
"structure_string": "Cu2 H28 C8 N8 O16\n1.0\n-0.280067 0.000000 8.030424\n9.088445 0.000000 -1.136182\n0.000000 8.329374 0.000000\nCu H C N O\n2 28 8 8 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.966985 0.714308 0.244490 H\n0.533015 0.285692 0.744490 H\n0.033015 0.285692 0.755510 H\n0.466985 0.714308 0.255510 H\n0.808234 0.561829 0.219719 H\n0.691766 0.438171 0.719719 H\n0.191766 0.438171 0.780281 H\n0.308234 0.561829 0.280281 H\n0.059659 0.792258 0.493503 H\n0.440341 0.207741 0.993503 H\n0.940341 0.207741 0.506497 H\n0.559659 0.792258 0.006497 H\n0.955203 0.717338 0.667690 H\n0.544797 0.282662 0.167690 H\n0.044797 0.282662 0.332310 H\n0.455203 0.717338 0.832310 H\n0.619480 0.367302 0.432964 H\n0.880520 0.632698 0.932964 H\n0.380520 0.632698 0.567036 H\n0.119480 0.367302 0.067036 H\n0.426474 0.335099 0.422557 H\n0.073526 0.664901 0.922557 H\n0.573526 0.664901 0.577443 H\n0.926474 0.335099 0.077443 H\n0.827213 0.067235 0.299056 H\n0.672787 0.932765 0.799056 H\n0.172787 0.932765 0.700944 H\n0.327213 0.067235 0.200944 H\n0.735297 0.987042 0.233102 C\n0.764703 0.012958 0.733102 C\n0.264703 0.012958 0.766898 C\n0.235297 0.987042 0.266898 C\n0.855313 0.630584 0.454550 C\n0.644687 0.369416 0.954550 C\n0.144687 0.369416 0.545450 C\n0.355313 0.630584 0.045450 C\n0.881956 0.633236 0.294611 N\n0.618044 0.366764 0.794611 N\n0.118044 0.366764 0.705389 N\n0.381956 0.633236 0.205389 N\n0.957097 0.730312 0.545021 N\n0.542903 0.269688 0.045021 N\n0.042903 0.269688 0.454979 N\n0.457097 0.730312 0.954979 N\n0.593704 0.938018 0.296832 O\n0.906296 0.061982 0.796832 O\n0.406296 0.061982 0.703168 O\n0.093704 0.938018 0.203168 O\n0.773472 0.944527 0.094321 O\n0.726528 0.055473 0.594321 O\n0.226528 0.055473 0.905679 O\n0.273472 0.944527 0.405679 O\n0.736345 0.540773 0.518721 O\n0.763655 0.459227 0.018721 O\n0.263655 0.459227 0.481279 O\n0.236345 0.540773 0.981279 O\n0.526658 0.288151 0.399894 O\n0.973342 0.711849 0.899894 O\n0.473342 0.711849 0.600106 O\n0.026658 0.288151 0.100106 O\n",
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"density": 1.6994496913733137,
"density_atomic": 0.10243512699108835,
"volume": 605.2611230266144,
"volume_molar": 5.878980128099918,
"formula_full": "Cu2 H28 C8 N8 O16",
"formula_reduced": "CuH14C4(NO2)4",
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"energy": -380.5165515,
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{
"id": "mp-19165",
"created_at": "2022-09-04T14:44:19.587862Z",
"structure_string": "Ba4 Fe4 Si16 O40\n1.0\n7.630113 0.000000 0.000000\n0.000000 7.630113 0.000000\n0.000000 0.000000 16.436684\nBa Fe Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.594268 Fe\n0.000000 0.500000 0.905732 Fe\n0.000000 0.500000 0.405732 Fe\n0.500000 0.000000 0.094268 Fe\n0.182362 0.266875 0.655142 Si\n0.817638 0.733125 0.655142 Si\n0.266875 0.182362 0.844858 Si\n0.766875 0.317638 0.655142 Si\n0.233125 0.682362 0.655142 Si\n0.317638 0.766875 0.844858 Si\n0.682362 0.233125 0.844858 Si\n0.733125 0.817638 0.844858 Si\n0.317638 0.233125 0.344858 Si\n0.682362 0.766875 0.344858 Si\n0.233125 0.317638 0.155142 Si\n0.733125 0.182362 0.344858 Si\n0.266875 0.817638 0.344858 Si\n0.182362 0.733125 0.155142 Si\n0.817638 0.266875 0.155142 Si\n0.766875 0.682362 0.155142 Si\n0.272003 0.135664 0.591322 O\n0.727997 0.864336 0.591322 O\n0.135664 0.272003 0.908678 O\n0.635664 0.227997 0.591322 O\n0.364336 0.772003 0.591322 O\n0.227997 0.635664 0.908678 O\n0.772003 0.364336 0.908678 O\n0.864336 0.727997 0.908678 O\n0.227997 0.364336 0.408678 O\n0.772003 0.635664 0.408678 O\n0.364336 0.227997 0.091322 O\n0.864336 0.272003 0.408678 O\n0.135664 0.727997 0.408678 O\n0.272003 0.864336 0.091322 O\n0.727997 0.135664 0.091322 O\n0.253828 0.030425 0.362305 O\n0.635664 0.772003 0.091322 O\n0.753828 0.530425 0.637695 O\n0.469575 0.246172 0.862305 O\n0.969575 0.253828 0.637695 O\n0.030425 0.746172 0.637695 O\n0.253828 0.969575 0.862305 O\n0.746172 0.030425 0.862305 O\n0.530425 0.753828 0.862305 O\n0.720346 0.720346 0.250000 O\n0.779654 0.220346 0.250000 O\n0.220346 0.779654 0.250000 O\n0.279654 0.279654 0.250000 O\n0.779654 0.779654 0.750000 O\n0.720346 0.279654 0.750000 O\n0.279654 0.720346 0.750000 O\n0.220346 0.220346 0.750000 O\n0.969575 0.746172 0.137695 O\n0.753828 0.469575 0.137695 O\n0.246172 0.530425 0.137695 O\n0.469575 0.753828 0.362305 O\n0.530425 0.246172 0.362305 O\n0.030425 0.253828 0.137695 O\n0.746172 0.969575 0.362305 O\n0.246172 0.469575 0.637695 O\n",
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"formula_full": "Ba4 Fe4 Si16 O40",
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{
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"structure_string": "Nd2 P2 H10 C2 O14\n1.0\n-6.715545 0.000000 0.000000\n-0.015304 -7.107420 0.000000\n0.867858 2.880551 7.313742\nNd P H C O\n2 2 10 2 14\ndirect\n0.870293 0.777488 0.065776 Nd\n0.129707 0.222512 0.934224 Nd\n0.324881 0.748109 0.981977 P\n0.675119 0.251891 0.018023 P\n0.475091 0.869844 0.586180 H\n0.716654 0.667201 0.641663 H\n0.528151 0.745349 0.390918 H\n0.524909 0.130156 0.413820 H\n0.283346 0.332799 0.358337 H\n0.831099 0.477004 0.672938 H\n0.629157 0.292640 0.197101 H\n0.168901 0.522996 0.327062 H\n0.471849 0.254651 0.609082 H\n0.370843 0.707360 0.802899 H\n0.062806 0.909091 0.501727 C\n0.937194 0.090909 0.498273 C\n0.818764 0.425187 0.024591 O\n0.836933 0.075776 0.348967 O\n0.522113 0.772200 0.105341 O\n0.583181 0.795705 0.519907 O\n0.477887 0.227800 0.894659 O\n0.214513 0.384109 0.266670 O\n0.944580 0.242065 0.647730 O\n0.181236 0.574813 0.975409 O\n0.197685 0.939752 0.036603 O\n0.163067 0.924224 0.651033 O\n0.802315 0.060248 0.963397 O\n0.055420 0.757935 0.352270 O\n0.785487 0.615891 0.733330 O\n0.416819 0.204295 0.480093 O\n",
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{
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