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{
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{
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"structure_string": "Hf1 H8 C6 O4\n1.0\n3.810701 0.016563 -0.196777\n1.543921 4.366616 0.744903\n-1.014242 0.165129 9.651318\nHf H C O\n1 8 6 4\ndirect\n0.326782 0.827966 0.317560 Hf\n0.793514 0.328228 0.904972 H\n0.433010 0.186250 0.923299 H\n0.275968 0.881316 0.863449 H\n0.939103 0.704258 0.847802 H\n0.501329 0.207980 0.676290 H\n0.999473 0.343450 0.633095 H\n0.997971 0.889702 0.609429 H\n0.493829 0.743306 0.656343 H\n0.512542 0.389583 0.932193 C\n0.225266 0.679816 0.831827 C\n0.240819 0.693222 0.674278 C\n0.265918 0.435043 0.460703 C\n0.248671 0.404704 0.617667 C\n0.570648 0.400273 0.088788 C\n0.378410 0.643757 0.126846 O\n0.330879 0.151916 0.421266 O\n0.912407 0.658608 0.369995 O\n0.798861 0.159534 0.176221 O\n",
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{
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"structure_string": "H8 C8 O1\n1.0\n3.892773 0.018714 -0.270524\n-1.829326 5.100359 -2.213079\n0.001850 -0.095382 7.197318\nH C O\n8 8 1\ndirect\n0.259994 0.165315 0.216383 H\n0.357020 0.769983 0.963491 H\n0.616898 0.212061 0.811512 H\n0.878956 0.606500 0.872767 H\n0.831008 0.025565 0.891011 H\n0.729615 0.636048 0.587081 H\n0.839662 0.415094 0.237613 H\n0.150961 0.385832 0.565231 H\n0.140565 0.047405 0.296575 C\n0.931324 0.026684 0.601530 C\n0.053245 0.773328 0.201770 C\n0.114226 0.640111 0.986299 C\n0.903728 0.627639 0.308217 C\n0.866349 0.160328 0.815903 C\n0.078684 0.172230 0.493666 C\n0.844846 0.753342 0.505914 C\n0.170824 0.394297 0.944476 O\n",
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{
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"structure_string": "Hg2 B8 O14\n1.0\n4.220908 0.000000 0.000000\n0.000000 4.421792 0.000000\n0.000000 0.000000 10.762491\nHg B O\n2 8 14\ndirect\n0.404283 0.184354 0.500000 Hg\n0.904284 0.815645 0.000000 Hg\n0.408692 0.325923 0.879792 B\n0.928984 0.173645 0.248875 B\n0.428984 0.826354 0.251125 B\n0.908693 0.674077 0.620208 B\n0.908693 0.674077 0.379792 B\n0.408692 0.325923 0.120208 B\n0.928984 0.173645 0.751125 B\n0.428984 0.826354 0.748875 B\n0.016408 0.772452 0.500000 O\n0.516408 0.227548 0.000000 O\n0.573517 0.134489 0.222115 O\n0.073517 0.865511 0.277885 O\n0.073517 0.865511 0.722115 O\n0.573517 0.134489 0.777885 O\n0.570173 0.729478 0.365299 O\n0.980874 0.354506 0.359397 O\n0.980874 0.354506 0.640603 O\n0.480874 0.645494 0.859397 O\n0.070173 0.270521 0.865299 O\n0.070173 0.270521 0.134701 O\n0.480874 0.645494 0.140603 O\n0.570173 0.729478 0.634701 O\n",
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"structure_string": "Li4 Fe3 Cu1 O8\n1.0\n5.737081 -0.001054 -0.001668\n-2.867706 4.968949 0.001575\n-2.867153 -1.656265 4.699649\nLi Fe Cu O\n4 3 1 8\ndirect\n0.500105 0.000014 0.500020 Li\n0.499959 0.500000 0.500001 Li\n0.000029 0.500001 0.500002 Li\n0.000071 0.999987 0.499981 Li\n0.500044 0.000001 0.000000 Fe\n0.500048 0.500000 0.000004 Fe\n0.000046 0.500002 -0.000002 Fe\n0.000049 0.000000 0.000000 Cu\n0.482649 0.741302 0.223913 O\n0.498071 0.749007 0.774461 O\n0.974587 0.250987 0.225531 O\n0.974582 0.723581 0.225512 O\n0.025510 0.276420 0.774489 O\n0.025518 0.749023 0.774475 O\n0.502021 0.250986 0.225536 O\n0.517448 0.258699 0.776088 O\n",
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"created_at": "2022-09-04T14:37:12.877887Z",
"updated_at": "2022-09-04T14:37:12.877906Z",
"structure_string": "Al1 C3\n1.0\n3.223785 0.000000 0.000000\n0.000000 3.223785 0.000000\n-0.000000 0.000000 3.223785\nAl C\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500001 0.500001 C\n0.500001 0.000000 0.500001 C\n0.500001 0.500001 0.000000 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"C"
],
"chemical_system": "Al-C",
"density": 3.123096794874342,
"density_atomic": 0.11938830342253992,
"volume": 33.504119627558254,
"volume_molar": 5.044163110925865,
"formula_full": "Al1 C3",
"formula_reduced": "AlC3",
"formula_anonymous": "AB3",
"energy_above_hull": 5.5993457,
"spacegroup": 221
},
{
"id": "jvasp-110564",
"created_at": "2022-09-04T14:38:38.621653Z",
"updated_at": "2022-09-04T14:38:38.621669Z",
"structure_string": "Mn1 Cr1 B2\n1.0\n4.130699 0.004456 0.000000\n-3.069118 2.764637 0.000000\n0.000000 0.000000 2.930375\nMn Cr B\n1 1 2\ndirect\n0.856933 0.143069 0.000000 Mn\n0.144396 0.855606 0.500001 Cr\n0.432881 0.567121 0.500001 B\n0.565793 0.434209 0.000000 B\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"B"
],
"chemical_system": "B-Cr-Mn",
"density": 6.371435483726328,
"density_atomic": 0.11938653368773115,
"volume": 33.504616278268436,
"volume_molar": 5.044237883437996,
"formula_full": "Mn1 Cr1 B2",
"formula_reduced": "MnCrB2",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.380407452011494,
"spacegroup": 38
}
]
}