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{
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{
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{
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"created_at": "2022-09-04T14:39:21.252903Z",
"structure_string": "Sr2 Eu1 Ta1 Cu2 O8\n1.0\n2.775121 -2.784376 0.000000\n2.775121 2.784376 0.000000\n0.000000 0.000000 11.796913\nSr Eu Ta Cu O\n2 1 1 2 8\ndirect\n0.499489 0.499489 0.798966 Sr\n0.499489 0.499489 0.201034 Sr\n0.500341 0.500341 0.500000 Eu\n0.018937 0.018937 0.000000 Ta\n0.000475 0.000475 0.643970 Cu\n0.000475 0.000475 0.356030 Cu\n0.014964 0.014964 0.832100 O\n0.014964 0.014964 0.167900 O\n0.000243 0.500995 0.632053 O\n0.500995 0.000243 0.632053 O\n0.000243 0.500995 0.367947 O\n0.500995 0.000243 0.367947 O\n0.525562 0.050826 0.000000 O\n0.050826 0.525562 0.000000 O\n",
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{
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"structure_string": "K2 Lu2 W4 O16\n1.0\n5.242213 5.508380 0.000000\n-5.242213 5.508380 0.000000\n0.000000 4.844038 5.618945\nK Lu W O\n2 2 4 16\ndirect\n0.790166 0.209834 0.750000 K\n0.209834 0.790166 0.250000 K\n0.223220 0.776780 0.750000 Lu\n0.776780 0.223220 0.250000 Lu\n0.298863 0.307024 0.710415 W\n0.692976 0.701137 0.789585 W\n0.701137 0.692976 0.289585 W\n0.307024 0.298863 0.210415 W\n0.239543 0.036533 0.802935 O\n0.963467 0.760457 0.697065 O\n0.760457 0.963467 0.197065 O\n0.036533 0.239543 0.302935 O\n0.377369 0.245531 0.941795 O\n0.754469 0.622631 0.558205 O\n0.622631 0.754469 0.058205 O\n0.245531 0.377369 0.441795 O\n0.374177 0.599878 0.957737 O\n0.400122 0.625823 0.542263 O\n0.625823 0.400122 0.042263 O\n0.599878 0.374177 0.457737 O\n0.348652 0.048676 0.386500 O\n0.951324 0.651348 0.113500 O\n0.651348 0.951324 0.613500 O\n0.048676 0.348652 0.886500 O\n",
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{
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{
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"structure_string": "Mg16 Si8 H1 O32\n1.0\n6.102962 0.000000 0.000000\n-0.122879 9.634964 0.000000\n-0.117383 -0.031371 10.396565\nMg Si H O\n16 8 1 32\ndirect\n0.006103 0.998352 0.998635 Mg\n0.001831 0.247892 0.502269 Mg\n0.502892 0.994317 0.989674 Mg\n0.502586 0.243463 0.513783 Mg\n0.226233 0.508127 0.274509 Mg\n0.789546 0.236336 0.213712 Mg\n0.752307 0.001449 0.721901 Mg\n0.250043 0.254743 0.780206 Mg\n0.998607 0.502490 0.996839 Mg\n0.996767 0.749647 0.500625 Mg\n0.499112 0.501127 0.999397 Mg\n0.496657 0.749909 0.499665 Mg\n0.250027 0.995007 0.281756 Mg\n0.746952 0.748135 0.220244 Mg\n0.747631 0.504210 0.721765 Mg\n0.250236 0.752515 0.776424 Mg\n0.254845 0.218815 0.096395 Si\n0.744243 0.461440 0.402994 Si\n0.750811 0.285939 0.905103 Si\n0.247732 0.034103 0.597463 Si\n0.251949 0.716795 0.093001 Si\n0.750544 0.963982 0.405262 Si\n0.752859 0.784754 0.903818 Si\n0.246553 0.534980 0.594392 Si\n0.478729 0.298632 0.279187 H\n0.240679 0.388270 0.092363 O\n0.753294 0.134492 0.407216 O\n0.754307 0.115903 0.909025 O\n0.248283 0.365129 0.593679 O\n0.251483 0.109160 0.451737 O\n0.750227 0.359497 0.052132 O\n0.746633 0.388542 0.547694 O\n0.269016 0.141249 0.953435 O\n0.045421 0.132233 0.160209 O\n0.949719 0.387283 0.328891 O\n0.536494 0.361109 0.835405 O\n0.465414 0.108349 0.668387 O\n0.968087 0.360093 0.837637 O\n0.034166 0.109710 0.664847 O\n0.464186 0.170054 0.188580 O\n0.503843 0.385506 0.339953 O\n0.258831 0.886940 0.092141 O\n0.740405 0.630008 0.403702 O\n0.750027 0.615135 0.905882 O\n0.248040 0.864488 0.593031 O\n0.242717 0.608436 0.447577 O\n0.750856 0.859721 0.049874 O\n0.748813 0.889236 0.551091 O\n0.250870 0.641996 0.947166 O\n0.032491 0.644103 0.160966 O\n0.964830 0.888645 0.337707 O\n0.537786 0.858520 0.833343 O\n0.465557 0.610165 0.661508 O\n0.968982 0.860402 0.836552 O\n0.032309 0.609328 0.662476 O\n0.462919 0.639295 0.164043 O\n0.533220 0.889894 0.334969 O\n",
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"created_at": "2022-09-04T14:39:25.638694Z",
"structure_string": "La2 Mn2 Sb2 O2\n1.0\n4.320066 0.000000 0.000000\n0.000000 4.320066 0.000000\n0.000000 0.000000 9.729454\nLa Mn Sb O\n2 2 2 2\ndirect\n0.000000 0.500000 0.885753 La\n0.500000 0.000000 0.114247 La\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.688779 Sb\n0.000000 0.500000 0.311221 Sb\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"La",
"Mn",
"Sb",
"O"
],
"chemical_system": "La-Mn-O-Sb",
"density": 6.064963618092518,
"density_atomic": 0.044057591743491116,
"volume": 181.58051049583042,
"volume_molar": 13.668792418481852,
"formula_full": "La2 Mn2 Sb2 O2",
"formula_reduced": "LaMnSbO",
"formula_anonymous": "ABCD",
"energy": -61.38644418,
"energy_per_atom": -7.6733055225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.29244418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.7753491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.689000Z",
"spacegroup": 129
},
{
"id": "mp-28636",
"created_at": "2022-09-04T14:39:25.639993Z",
"structure_string": "Os8 C28 O28\n1.0\n6.699086 6.885929 0.000000\n-6.699086 6.885929 0.000000\n0.000000 0.048589 11.994483\nOs C O\n8 28 28\ndirect\n0.712734 0.321796 0.131663 Os\n0.678204 0.287266 0.368337 Os\n0.287266 0.678204 0.868337 Os\n0.321796 0.712734 0.631663 Os\n0.949484 0.255480 0.275088 Os\n0.744520 0.050516 0.224912 Os\n0.050516 0.744520 0.724912 Os\n0.255480 0.949484 0.775088 Os\n0.522567 0.295775 0.102907 C\n0.704225 0.477433 0.397093 C\n0.477433 0.704225 0.897093 C\n0.295775 0.522567 0.602907 C\n0.686926 0.515655 0.154384 C\n0.484345 0.313074 0.345616 C\n0.313074 0.484345 0.845616 C\n0.515655 0.686926 0.654384 C\n0.751605 0.347049 0.976315 C\n0.652951 0.248395 0.523685 C\n0.248395 0.652951 0.023685 C\n0.347049 0.751605 0.476315 C\n0.109997 0.131998 0.269427 C\n0.868002 0.890003 0.230573 C\n0.890003 0.868002 0.730573 C\n0.131998 0.109997 0.769427 C\n0.032158 0.423840 0.324972 C\n0.576160 0.967842 0.175028 C\n0.967842 0.576160 0.675028 C\n0.423840 0.032158 0.824972 C\n0.986859 0.309248 0.118889 C\n0.690752 0.013141 0.381111 C\n0.013141 0.690752 0.881111 C\n0.309248 0.986859 0.618889 C\n0.922400 0.198212 0.431911 C\n0.801788 0.077600 0.068089 C\n0.077600 0.801788 0.568089 C\n0.198212 0.922400 0.931911 C\n0.405675 0.279283 0.082997 O\n0.720717 0.594325 0.417003 O\n0.594325 0.720717 0.917003 O\n0.279283 0.405675 0.582997 O\n0.664892 0.634586 0.164536 O\n0.365414 0.335108 0.335464 O\n0.335108 0.365414 0.835464 O\n0.634586 0.664892 0.664536 O\n0.771107 0.366719 0.882164 O\n0.633281 0.228893 0.617836 O\n0.228893 0.633281 0.117836 O\n0.366719 0.771107 0.382164 O\n0.207562 0.058564 0.269202 O\n0.941436 0.792438 0.230798 O\n0.792438 0.941436 0.730798 O\n0.058564 0.207562 0.769202 O\n0.083943 0.522020 0.360493 O\n0.477980 0.916057 0.139507 O\n0.916057 0.477980 0.639507 O\n0.522020 0.083943 0.860493 O\n0.048816 0.335758 0.037707 O\n0.664242 0.951184 0.462293 O\n0.951184 0.664242 0.962293 O\n0.335758 0.048816 0.537707 O\n0.948643 0.155809 0.521277 O\n0.844191 0.051357 0.978723 O\n0.051357 0.844191 0.478723 O\n0.155809 0.948643 0.021277 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Os",
"C",
"O"
],
"chemical_system": "C-O-Os",
"density": 3.4605243106702246,
"density_atomic": 0.057834948277924736,
"volume": 1106.5973413246472,
"volume_molar": 10.41263274077936,
"formula_full": "Os8 C28 O28",
"formula_reduced": "Os2(CO)7",
"formula_anonymous": "A2B7C7",
"energy": -546.67777961,
"energy_per_atom": -8.54184030640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -527.44177961,
"band_gap": 1.8864,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.67e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.434000Z",
"spacegroup": 15
}
]
}