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{
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:45:53.720474Z",
"structure_string": "Ti11 O18\n1.0\n5.524177 0.000000 0.000000\n-0.829183 7.462566 0.000000\n-2.337815 -3.727192 7.619245\nTi O\n11 18\ndirect\n0.695232 0.653128 0.997812 Ti\n0.321853 0.861197 0.000832 Ti\n0.638871 0.179236 0.682397 Ti\n0.025343 0.485797 0.666843 Ti\n0.314526 0.337115 0.003931 Ti\n0.967907 0.011214 0.326326 Ti\n0.364823 0.320886 0.337028 Ti\n0.643528 0.688679 0.670687 Ti\n0.024842 0.982538 0.663896 Ti\n0.365293 0.817050 0.332478 Ti\n0.963256 0.497987 0.316662 Ti\n0.394457 0.649961 0.791253 O\n0.942707 0.688849 0.876180 O\n0.592413 0.364525 0.890470 O\n0.060663 0.310862 0.436676 O\n0.715977 0.967919 0.748839 O\n0.043737 0.289864 0.773161 O\n0.628596 0.374259 0.566108 O\n0.269647 0.039039 0.891661 O\n0.271008 0.020886 0.539742 O\n0.731099 0.981123 0.457618 O\n0.698678 0.947539 0.113618 O\n0.371845 0.625072 0.441090 O\n0.962502 0.708732 0.229162 O\n0.270652 0.019228 0.229916 O\n0.937999 0.684379 0.559872 O\n0.398405 0.640866 0.102912 O\n0.092642 0.332120 0.135014 O\n0.600508 0.365448 0.217818 O\n",
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{
"id": "mp-1184214",
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"structure_string": "Ga3 Se1\n1.0\n4.432465 0.000000 0.000000\n0.000000 4.432465 0.000000\n0.000000 0.000000 4.432465\nGa Se\n3 1\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Se\n",
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{
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"structure_string": "Mg2 Sc2 Mo2 S8\n1.0\n6.462751 0.000066 3.731218\n2.162600 6.116768 3.716866\n-0.008378 -0.023501 7.476946\nMg Sc Mo S\n2 2 2 8\ndirect\n0.872467 0.877528 0.877526 Mg\n0.127544 0.122462 0.122458 Mg\n0.500006 0.500147 0.499819 Sc\n0.000089 0.499906 0.500085 Sc\n0.499974 0.499987 0.000032 Mo\n0.499948 0.999990 0.500081 Mo\n0.730431 0.745649 0.745696 S\n0.261113 0.252908 0.724865 S\n0.261112 0.724908 0.252863 S\n0.721796 0.254293 0.254332 S\n0.738857 0.275107 0.747143 S\n0.278233 0.745614 0.745685 S\n0.269550 0.254290 0.254361 S\n0.738883 0.747207 0.275056 S\n",
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{
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"structure_string": "Pr4 Cr4 Se12\n1.0\n3.984282 0.000000 0.000000\n0.000000 8.173562 0.000000\n0.000000 0.000000 13.796982\nPr Cr Se\n4 4 12\ndirect\n0.250000 0.903458 0.328913 Pr\n0.750000 0.596542 0.828913 Pr\n0.250000 0.403458 0.171087 Pr\n0.750000 0.096542 0.671087 Pr\n0.250000 0.661108 0.551541 Cr\n0.750000 0.838892 0.051541 Cr\n0.250000 0.161108 0.948459 Cr\n0.750000 0.338892 0.448459 Cr\n0.750000 0.986316 0.891838 Se\n0.250000 0.013684 0.108162 Se\n0.750000 0.486316 0.608162 Se\n0.250000 0.810258 0.711779 Se\n0.750000 0.689742 0.211779 Se\n0.250000 0.310258 0.788221 Se\n0.750000 0.189742 0.288221 Se\n0.250000 0.657490 0.996663 Se\n0.750000 0.842510 0.496663 Se\n0.250000 0.157490 0.503337 Se\n0.750000 0.342510 0.003337 Se\n0.250000 0.513684 0.391838 Se\n",
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{
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{
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"structure_string": "Li8 Hf8 O20\n1.0\n3.896357 0.000000 0.000000\n0.000000 10.264808 0.000000\n0.000000 6.999425 10.891327\nLi Hf O\n8 8 20\ndirect\n0.260126 0.049070 0.045850 Li\n0.298709 0.925199 0.328363 Li\n0.798709 0.074801 0.171637 Li\n0.760126 0.950930 0.454150 Li\n0.239874 0.049070 0.545850 Li\n0.201291 0.925199 0.828363 Li\n0.701291 0.074801 0.671637 Li\n0.739874 0.950930 0.954150 Li\n0.678319 0.331353 0.852666 Hf\n0.868135 0.666375 0.366422 Hf\n0.178319 0.668647 0.647334 Hf\n0.631865 0.666375 0.866422 Hf\n0.368135 0.333625 0.133578 Hf\n0.821681 0.331353 0.352666 Hf\n0.131865 0.333625 0.633578 Hf\n0.321681 0.668647 0.147334 Hf\n0.746150 0.118940 0.983472 O\n0.169231 0.384044 0.787047 O\n0.347463 0.698697 0.298135 O\n0.118305 0.586032 0.535092 O\n0.618305 0.413968 0.964908 O\n0.806921 0.874378 0.336589 O\n0.669231 0.615956 0.712953 O\n0.246150 0.881060 0.516528 O\n0.306921 0.125622 0.163411 O\n0.152537 0.698697 0.798135 O\n0.847463 0.301303 0.201865 O\n0.693079 0.874378 0.836589 O\n0.753850 0.118940 0.483472 O\n0.330769 0.384044 0.287047 O\n0.193079 0.125622 0.663411 O\n0.381695 0.586032 0.035092 O\n0.881695 0.413968 0.464908 O\n0.652537 0.301303 0.701865 O\n0.830769 0.615956 0.212953 O\n0.253850 0.881060 0.016528 O\n",
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{
"id": "mp-771073",
"created_at": "2022-09-04T14:45:53.731020Z",
"structure_string": "Li4 Mn3 Co3 Cu2 O16\n1.0\n2.868969 4.972155 0.000000\n-2.868969 4.972155 0.000000\n0.000000 0.024767 9.549548\nLi Mn Co Cu O\n4 3 3 2 16\ndirect\n0.664916 0.664916 0.899718 Li\n0.004441 0.004441 0.998062 Li\n0.005382 0.005382 0.493826 Li\n0.331706 0.331706 0.394330 Li\n0.830803 0.830803 0.214185 Mn\n0.661718 0.169484 0.715525 Mn\n0.169484 0.661718 0.715525 Mn\n0.830609 0.338182 0.213321 Co\n0.338182 0.830609 0.213321 Co\n0.168784 0.168784 0.712232 Co\n0.666883 0.666883 0.483415 Cu\n0.332382 0.332382 0.996681 Cu\n0.843616 0.323860 0.607415 O\n0.516277 0.516277 0.324988 O\n0.667119 0.667119 0.108587 O\n0.999894 0.999894 0.308665 O\n0.001517 0.001517 0.811360 O\n0.323860 0.843616 0.607415 O\n0.961418 0.515185 0.333521 O\n0.515185 0.961418 0.333521 O\n0.159093 0.159093 0.107897 O\n0.841854 0.841854 0.605146 O\n0.475932 0.036145 0.831356 O\n0.036145 0.475932 0.831356 O\n0.334018 0.334018 0.608072 O\n0.680750 0.160034 0.102770 O\n0.482241 0.482241 0.833226 O\n0.160034 0.680750 0.102770 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Li-Mn-O",
"density": 4.586160600225979,
"density_atomic": 0.10277197566005178,
"volume": 272.44781293898785,
"volume_molar": 5.8597109974026225,
"formula_full": "Li4 Mn3 Co3 Cu2 O16",
"formula_reduced": "Li4Mn3Co3(CuO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -183.74353084,
"energy_per_atom": -6.562268958571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.83353084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.542351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.918000Z",
"spacegroup": 8
}
]
}