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{
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{
"id": "mp-1641408",
"created_at": "2022-09-04T14:39:30.513120Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.322267 -0.094290 0.020076\n-1.925613 7.289521 -1.443071\n0.019474 -0.007626 5.700781\nLi Mn Co O\n7 4 1 12\ndirect\n0.333347 0.333329 0.833307 Li\n0.490496 0.015103 0.750124 Li\n0.176289 0.651561 0.916548 Li\n0.886578 0.352523 0.592369 Li\n0.779978 0.314137 0.074301 Li\n0.163678 0.657670 0.418751 Li\n0.503105 0.009032 0.247929 Li\n0.994392 0.004232 0.499951 Mn\n0.672174 0.662424 0.166705 Mn\n0.007544 0.009083 0.997563 Mn\n0.659121 0.657568 0.669001 Mn\n0.333326 0.333339 0.333323 Co\n0.085420 0.857416 0.706695 O\n0.581336 0.809283 0.960017 O\n0.344990 0.150978 0.519294 O\n0.321654 0.515695 0.147369 O\n0.762025 0.516776 0.378620 O\n0.904664 0.149858 0.288075 O\n0.043202 0.833511 0.208268 O\n0.623404 0.833136 0.458432 O\n0.401996 0.175178 0.057414 O\n0.264637 0.491485 0.609266 O\n0.765346 0.517396 0.885532 O\n0.901298 0.149287 0.781146 O\n",
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"formula_full": "Li7 Mn4 Co1 O12",
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{
"id": "mp-1038313",
"created_at": "2022-09-04T14:39:30.601057Z",
"structure_string": "Mg30 Mn1 Cu1 O32\n1.0\n8.526317 0.000000 0.000000\n0.000000 8.526317 0.000000\n0.000000 0.000000 8.538564\nMg Mn Cu O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251564 0.251564 0.000000 Mg\n0.251564 0.748436 0.000000 Mg\n0.748436 0.251564 0.000000 Mg\n0.748436 0.748436 0.000000 Mg\n0.250245 0.250245 0.500000 Mg\n0.250245 0.749755 0.500000 Mg\n0.749755 0.250245 0.500000 Mg\n0.749755 0.749755 0.500000 Mg\n0.000000 0.251098 0.250991 Mg\n0.000000 0.748902 0.250991 Mg\n0.500000 0.250852 0.249708 Mg\n0.500000 0.749148 0.249708 Mg\n0.000000 0.251098 0.749009 Mg\n0.000000 0.748902 0.749009 Mg\n0.500000 0.250852 0.750292 Mg\n0.500000 0.749148 0.750292 Mg\n0.251098 0.000000 0.250991 Mg\n0.250852 0.500000 0.249708 Mg\n0.748902 0.000000 0.250991 Mg\n0.749148 0.500000 0.249708 Mg\n0.251098 0.000000 0.749009 Mg\n0.250852 0.500000 0.750292 Mg\n0.748902 0.000000 0.749009 Mg\n0.749148 0.500000 0.750292 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.256499 O\n0.000000 0.500000 0.250674 O\n0.500000 0.000000 0.250674 O\n0.500000 0.500000 0.254724 O\n0.000000 0.000000 0.743501 O\n0.000000 0.500000 0.749326 O\n0.500000 0.000000 0.749326 O\n0.500000 0.500000 0.745276 O\n0.250054 0.250054 0.249539 O\n0.250054 0.749946 0.249539 O\n0.749946 0.250054 0.249539 O\n0.749946 0.749946 0.249539 O\n0.250054 0.250054 0.750461 O\n0.250054 0.749946 0.750461 O\n0.749946 0.250054 0.750461 O\n0.749946 0.749946 0.750461 O\n0.000000 0.256496 0.000000 O\n0.000000 0.743504 0.000000 O\n0.500000 0.248118 0.000000 O\n0.500000 0.751882 0.000000 O\n0.000000 0.250742 0.500000 O\n0.000000 0.749258 0.500000 O\n0.500000 0.249869 0.500000 O\n0.500000 0.750131 0.500000 O\n0.256496 0.000000 0.000000 O\n0.248118 0.500000 0.000000 O\n0.743504 0.000000 0.000000 O\n0.751882 0.500000 0.000000 O\n0.250742 0.000000 0.500000 O\n0.249869 0.500000 0.500000 O\n0.749258 0.000000 0.500000 O\n0.750131 0.500000 0.500000 O\n",
"nsites": 64,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Mg-Mn-O",
"density": 3.6371164553914954,
"density_atomic": 0.10310320970324095,
"volume": 620.7372222863806,
"volume_molar": 5.84088582434374,
"formula_full": "Mg30 Mn1 Cu1 O32",
"formula_reduced": "Mg30MnCuO32",
"formula_anonymous": "ABC30D32",
"energy": -407.70977383,
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"updated_at": "2021-11-28T01:34:25.191000Z",
"spacegroup": 123
},
{
"id": "mp-849520",
"created_at": "2022-09-04T14:39:30.727500Z",
"structure_string": "Li3 Co9 Si6 O24\n1.0\n5.028775 0.000000 0.000000\n-0.156326 8.809268 0.000000\n-2.078520 -4.393690 12.469610\nLi Co Si O\n3 9 6 24\ndirect\n0.387899 0.613198 0.683141 Li\n0.488057 0.112855 0.853309 Li\n0.712744 0.346580 0.361260 Li\n0.267762 0.214507 0.492076 Co\n0.279605 0.865935 0.337921 Co\n0.211882 0.450584 0.182595 Co\n0.916279 0.597842 0.842120 Co\n0.990433 0.014084 0.997117 Co\n0.685455 0.923291 0.187564 Co\n0.610284 0.521842 0.039088 Co\n0.875227 0.706135 0.535652 Co\n0.951013 0.125442 0.688557 Co\n0.035228 0.315069 0.933677 Si\n0.470595 0.796018 0.940788 Si\n0.187293 0.147303 0.253318 Si\n0.406641 0.932766 0.595057 Si\n0.830197 0.410017 0.599508 Si\n0.754675 0.648325 0.282796 Si\n0.023593 0.260467 0.601933 O\n0.034468 0.551770 0.588734 O\n0.091903 0.906700 0.615869 O\n0.163580 0.230426 0.826863 O\n0.034884 0.203566 0.358307 O\n0.336735 0.969130 0.960583 O\n0.277479 0.655357 0.842088 O\n0.383272 0.995748 0.490181 O\n0.536330 0.755902 0.572638 O\n0.584745 0.065265 0.700318 O\n0.402281 0.013526 0.268047 O\n0.285543 0.392467 0.034847 O\n0.361586 0.296441 0.241810 O\n0.424631 0.658201 0.264845 O\n0.582681 0.347576 0.498083 O\n0.766391 0.810720 0.902366 O\n0.702021 0.488601 0.709154 O\n0.836493 0.185355 0.957333 O\n0.848037 0.466729 0.926968 O\n0.526921 0.747118 0.050939 O\n0.856232 0.597718 0.389543 O\n0.835286 0.512340 0.176030 O\n0.887003 0.824963 0.292005 O\n0.954003 0.053773 0.146033 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.3178232913366292,
"density_atomic": 0.07603164599912626,
"volume": 552.4015618507411,
"volume_molar": 7.920571336926212,
"formula_full": "Li3 Co9 Si6 O24",
"formula_reduced": "LiCo3(SiO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -313.85394747000004,
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"band_gap": 0.0052,
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"updated_at": "2021-11-28T01:34:42.704000Z",
"spacegroup": 1
},
{
"id": "mp-30224",
"created_at": "2022-09-04T14:39:31.061954Z",
"structure_string": "Si12 Cl32 O8\n1.0\n6.654623 0.000000 0.000000\n0.000000 11.399954 0.000000\n0.000000 0.000000 21.105076\nSi Cl O\n12 32 8\ndirect\n0.477897 0.297385 0.250000 Si\n0.109955 0.912376 0.116783 Si\n0.022103 0.797385 0.250000 Si\n0.977897 0.202615 0.750000 Si\n0.609955 0.587624 0.883217 Si\n0.390045 0.412376 0.383217 Si\n0.890045 0.087624 0.616783 Si\n0.890045 0.087624 0.883217 Si\n0.390045 0.412376 0.116783 Si\n0.609955 0.587624 0.616783 Si\n0.522103 0.702615 0.750000 Si\n0.109955 0.912376 0.383217 Si\n0.964359 0.069088 0.119464 Cl\n0.459804 0.699371 0.558502 Cl\n0.540196 0.300629 0.058502 Cl\n0.040196 0.199371 0.941498 Cl\n0.040196 0.199371 0.558502 Cl\n0.540196 0.300629 0.441498 Cl\n0.959804 0.800629 0.441498 Cl\n0.959804 0.800629 0.058502 Cl\n0.394174 0.935756 0.415605 Cl\n0.894174 0.564244 0.584395 Cl\n0.105826 0.435756 0.084395 Cl\n0.605826 0.064244 0.915605 Cl\n0.605826 0.064244 0.584395 Cl\n0.105826 0.435756 0.415605 Cl\n0.894174 0.564244 0.915605 Cl\n0.394174 0.935756 0.084395 Cl\n0.719168 0.821614 0.250000 Cl\n0.219168 0.678386 0.750000 Cl\n0.780832 0.321614 0.250000 Cl\n0.280832 0.178386 0.750000 Cl\n0.083092 0.622994 0.250000 Cl\n0.583092 0.877006 0.750000 Cl\n0.416908 0.122994 0.250000 Cl\n0.916908 0.377006 0.750000 Cl\n0.464359 0.430912 0.880536 Cl\n0.535641 0.569088 0.380536 Cl\n0.035641 0.930912 0.619464 Cl\n0.035641 0.930912 0.880536 Cl\n0.535641 0.569088 0.119464 Cl\n0.464359 0.430912 0.619464 Cl\n0.964359 0.069088 0.380536 Cl\n0.459804 0.699371 0.941498 Cl\n0.122958 0.857612 0.187927 O\n0.622958 0.642388 0.687927 O\n0.377042 0.357612 0.187927 O\n0.877042 0.142388 0.812073 O\n0.877042 0.142388 0.687927 O\n0.377042 0.357612 0.312073 O\n0.622958 0.642388 0.812073 O\n0.122958 0.857612 0.312073 O\n",
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"volume": 1601.0816349654554,
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"formula_full": "Si12 Cl32 O8",
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"formula_anonymous": "A2B3C8",
"energy": -272.33551681,
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"spacegroup": 62
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{
"id": "mp-1187207",
"created_at": "2022-09-04T14:39:31.074140Z",
"structure_string": "Sr1 Pr3\n1.0\n5.362739 0.000000 0.000000\n0.000000 5.362739 0.000000\n0.000000 0.000000 5.362739\nSr Pr\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n",
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{
"id": "mp-1208351",
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"structure_string": "Tb4 B28 Mo12\n1.0\n0.000000 -3.112917 0.000000\n-11.028294 0.000000 0.000000\n0.000000 0.000000 -12.936062\nTb B Mo\n4 28 12\ndirect\n0.750000 0.550978 0.308161 Tb\n0.250000 0.449022 0.691839 Tb\n0.250000 0.949022 0.808161 Tb\n0.750000 0.050978 0.191839 Tb\n0.750000 0.750731 0.173463 B\n0.250000 0.249269 0.826537 B\n0.250000 0.749269 0.673463 B\n0.750000 0.250731 0.326537 B\n0.750000 0.932090 0.384021 B\n0.250000 0.067910 0.615979 B\n0.250000 0.567910 0.884021 B\n0.750000 0.432090 0.115979 B\n0.750000 0.989548 0.637176 B\n0.250000 0.010452 0.362824 B\n0.250000 0.510452 0.137176 B\n0.750000 0.489548 0.862824 B\n0.750000 0.769770 0.418177 B\n0.250000 0.230230 0.581823 B\n0.250000 0.730230 0.918177 B\n0.750000 0.269770 0.081823 B\n0.750000 0.962620 0.982170 B\n0.250000 0.037380 0.017830 B\n0.250000 0.537380 0.482169 B\n0.750000 0.462620 0.517830 B\n0.750000 0.812830 0.933585 B\n0.250000 0.187170 0.066415 B\n0.250000 0.687170 0.433585 B\n0.750000 0.312830 0.566415 B\n0.750000 0.833680 0.666895 B\n0.250000 0.166320 0.333105 B\n0.250000 0.666320 0.166895 B\n0.750000 0.333680 0.833105 B\n0.750000 0.117732 0.473051 Mo\n0.250000 0.882268 0.526949 Mo\n0.250000 0.382268 0.973051 Mo\n0.750000 0.617732 0.026949 Mo\n0.750000 0.659780 0.563678 Mo\n0.250000 0.340220 0.436322 Mo\n0.250000 0.840220 0.063678 Mo\n0.750000 0.159780 0.936322 Mo\n0.750000 0.684857 0.798354 Mo\n0.250000 0.315143 0.201646 Mo\n0.250000 0.815143 0.298354 Mo\n0.750000 0.184857 0.701646 Mo\n",
"nsites": 44,
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"formula_full": "Tb4 B28 Mo12",
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"spacegroup": 62
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{
"id": "mp-548615",
"created_at": "2022-09-04T14:39:30.544463Z",
"structure_string": "Ba2 Zn1 W1 O6\n1.0\n0.000000 4.130252 4.130252\n4.130252 0.000000 4.130252\n4.130252 4.130252 0.000000\nBa Zn W O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 W\n0.762340 0.237660 0.762340 O\n0.237660 0.762340 0.237660 O\n0.237660 0.762340 0.762340 O\n0.762340 0.762340 0.237660 O\n0.762340 0.237660 0.237660 O\n0.237660 0.237660 0.762340 O\n",
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{
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