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{
"id": "mp-1196242",
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"structure_string": "Dy6 Al4 Ni12 H18\n1.0\n-4.580748 4.580748 4.580748\n4.580748 -4.580748 4.580748\n4.580748 4.580748 -4.580748\nDy Al Ni H\n6 4 12 18\ndirect\n0.730255 0.730255 0.000000 Dy\n0.269745 0.000000 0.269745 Dy\n0.000000 0.269745 0.269745 Dy\n0.269745 0.269745 0.000000 Dy\n0.730255 0.000000 0.730255 Dy\n0.000000 0.730255 0.730255 Dy\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.337906 0.337906 0.675811 Ni\n0.662094 0.000000 0.337906 Ni\n0.000000 0.662094 0.337906 Ni\n0.662094 0.337906 0.000000 Ni\n0.337906 0.675811 0.337906 Ni\n0.000000 0.337906 0.662094 Ni\n0.337906 0.662094 0.000000 Ni\n0.337906 0.000000 0.662094 Ni\n0.675811 0.337906 0.337906 Ni\n0.662094 0.662094 0.324189 Ni\n0.662094 0.324189 0.662094 Ni\n0.324189 0.662094 0.662094 Ni\n0.000000 0.000000 0.736195 H\n0.000000 0.736195 0.000000 H\n0.736195 0.000000 0.000000 H\n0.263805 0.263805 0.263805 H\n0.000000 0.000000 0.263805 H\n0.000000 0.263805 0.000000 H\n0.263805 0.000000 0.000000 H\n0.736195 0.736195 0.736195 H\n0.500000 0.750000 0.250000 H\n0.250000 0.750000 0.500000 H\n0.250000 0.500000 0.750000 H\n0.500000 0.250000 0.750000 H\n0.750000 0.500000 0.250000 H\n0.750000 0.250000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
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{
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"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.930845 0.000000 0.000000\n0.000000 6.860282 0.000000\n0.000000 0.000000 9.684071\nLi Co Si O\n4 4 4 16\ndirect\n0.395041 0.777166 0.616139 Li\n0.604959 0.277166 0.883861 Li\n0.104959 0.222834 0.116139 Li\n0.895041 0.722834 0.383861 Li\n0.011038 0.068254 0.512246 Co\n0.988962 0.568254 0.987754 Co\n0.488962 0.931746 0.012246 Co\n0.511038 0.431746 0.487754 Co\n0.933613 0.480166 0.652320 Si\n0.066387 0.980166 0.847680 Si\n0.566387 0.519834 0.152320 Si\n0.433613 0.019834 0.347680 Si\n0.738921 0.636321 0.566884 O\n0.800741 0.278093 0.581022 O\n0.254035 0.507982 0.621821 O\n0.136299 0.978040 0.683982 O\n0.863701 0.478040 0.816018 O\n0.745965 0.007982 0.878179 O\n0.199259 0.778093 0.918978 O\n0.261079 0.136321 0.933116 O\n0.761079 0.363679 0.066884 O\n0.699259 0.721907 0.081022 O\n0.245965 0.492018 0.121821 O\n0.363701 0.021960 0.183982 O\n0.636299 0.521960 0.316018 O\n0.754035 0.992018 0.378179 O\n0.300741 0.221907 0.418978 O\n0.238921 0.863679 0.433116 O\n",
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"volume": 327.5829457443314,
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"formula_full": "Li4 Co4 Si4 O16",
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"formula_anonymous": "ABCD4",
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},
{
"id": "mp-1175149",
"created_at": "2022-09-04T14:45:36.711837Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.684781 -0.258603 -1.581674\n0.129932 5.757884 -1.468949\n0.113313 0.076170 6.470093\nLi Mn Co O\n7 4 1 12\ndirect\n0.170909 0.157917 0.648299 Li\n0.833333 0.333333 0.333333 Li\n0.495757 0.508749 0.018367 Li\n0.165270 0.662677 0.654166 Li\n0.833333 0.833333 0.333333 Li\n0.501396 0.003990 0.012500 Li\n0.333333 0.833333 0.333333 Li\n0.010482 0.002516 0.002996 Mn\n0.656186 0.664151 0.663670 Mn\n0.660704 0.163341 0.659708 Mn\n0.005964 0.503325 0.006959 Mn\n0.333333 0.333332 0.333333 Co\n0.912812 0.938124 0.674841 O\n0.578998 0.099047 0.349533 O\n0.250016 0.276859 0.015492 O\n0.892929 0.410168 0.681506 O\n0.567698 0.568819 0.353297 O\n0.214491 0.733642 0.989605 O\n0.416651 0.389809 0.651176 O\n0.087669 0.567620 0.317135 O\n0.753855 0.728542 0.991826 O\n0.452176 0.933025 0.677062 O\n0.098969 0.097848 0.313369 O\n0.773738 0.256498 0.985162 O\n",
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},
{
"id": "mp-1179137",
"created_at": "2022-09-04T14:45:36.784493Z",
"structure_string": "Tc2 I12 O4\n1.0\n7.446035 0.000000 0.000000\n-0.006446 9.795191 0.000000\n-0.975351 -0.067604 9.801555\nTc I O\n2 12 4\ndirect\n0.507636 0.485517 0.998107 Tc\n0.003095 0.011228 0.494600 Tc\n0.549659 0.477260 0.728130 I\n0.028051 0.019949 0.221144 I\n0.510026 0.489051 0.269956 I\n0.006484 0.004938 0.766298 I\n0.390967 0.230201 0.987271 I\n0.556584 0.769874 0.001512 I\n0.909329 0.272080 0.494359 I\n0.052827 0.729463 0.493428 I\n0.857765 0.401237 0.025083 I\n0.193909 0.637719 0.955898 I\n0.685134 0.863653 0.448822 I\n0.351004 0.100304 0.509410 I\n0.479038 0.034876 0.661622 O\n0.973980 0.470507 0.180582 O\n0.971550 0.514666 0.889685 O\n0.472961 0.987475 0.374094 O\n",
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},
{
"id": "mp-1196553",
"created_at": "2022-09-04T14:45:36.857464Z",
"structure_string": "Nb26 Co80 Si62\n1.0\n8.576652 -14.855197 0.000000\n8.576652 14.855197 0.000000\n0.000000 0.000000 7.873634\nNb Co Si\n26 80 62\ndirect\n0.727326 0.727326 0.702097 Nb\n0.272674 0.000000 0.702097 Nb\n0.000000 0.272674 0.702097 Nb\n0.272674 0.272674 0.702097 Nb\n0.727326 0.000000 0.702097 Nb\n0.000000 0.727326 0.702097 Nb\n0.272674 0.272674 0.297903 Nb\n0.727326 0.000000 0.297903 Nb\n0.000000 0.727326 0.297903 Nb\n0.727326 0.727326 0.297903 Nb\n0.272674 0.000000 0.297903 Nb\n0.000000 0.272674 0.297903 Nb\n0.423019 0.576981 0.500000 Nb\n0.423019 0.846038 0.500000 Nb\n0.153962 0.576981 0.500000 Nb\n0.576981 0.423019 0.500000 Nb\n0.846038 0.423019 0.500000 Nb\n0.576981 0.153962 0.500000 Nb\n0.756088 0.243912 0.000000 Nb\n0.756088 0.512176 0.000000 Nb\n0.487824 0.243912 0.000000 Nb\n0.243912 0.756088 0.000000 Nb\n0.512176 0.756088 0.000000 Nb\n0.243912 0.487824 0.000000 Nb\n0.000000 0.000000 0.800403 Nb\n0.000000 0.000000 0.199597 Nb\n0.897121 0.342251 0.771206 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Si\n0.178774 0.357547 0.764693 Si\n0.178774 0.821226 0.235307 Si\n0.178774 0.357547 0.235307 Si\n0.642453 0.821226 0.235307 Si\n0.821226 0.178774 0.235307 Si\n0.357547 0.178774 0.235307 Si\n0.821226 0.642453 0.235307 Si\n0.395070 0.604930 0.818493 Si\n0.395070 0.790140 0.818493 Si\n0.209860 0.604930 0.818493 Si\n0.604930 0.395070 0.818493 Si\n0.790140 0.395070 0.818493 Si\n0.604930 0.209860 0.818493 Si\n0.604930 0.395070 0.181507 Si\n0.604930 0.209860 0.181507 Si\n0.790140 0.395070 0.181507 Si\n0.395070 0.604930 0.181507 Si\n0.209860 0.604930 0.181507 Si\n0.395070 0.790140 0.181507 Si\n0.854685 0.854685 0.500000 Si\n0.145315 0.000000 0.500000 Si\n0.000000 0.145315 0.500000 Si\n0.145315 0.145315 0.500000 Si\n0.854685 0.000000 0.500000 Si\n0.000000 0.854685 0.500000 Si\n0.838753 0.838753 0.000000 Si\n0.161247 0.000000 0.000000 Si\n0.000000 0.161247 0.000000 Si\n0.161247 0.161247 0.000000 Si\n0.838753 0.000000 0.000000 Si\n0.000000 0.838753 0.000000 Si\n0.612328 0.612328 0.000000 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{
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.72214759,
"band_gap": 5.4267,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000129,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.280000Z",
"spacegroup": 33
}
]
}