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{
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"results": [
{
"id": "mp-1221877",
"created_at": "2022-09-04T14:40:33.937095Z",
"structure_string": "Mn9 Zn3 O16\n1.0\n5.862935 0.000000 0.000000\n0.000000 5.862935 0.000000\n0.000000 0.000000 9.351382\nMn Zn O\n9 3 16\ndirect\n0.000000 0.249079 0.873230 Mn\n0.500000 0.750677 0.376551 Mn\n0.750677 0.500000 0.623449 Mn\n0.249079 0.000000 0.126770 Mn\n0.750921 0.000000 0.126770 Mn\n0.249323 0.500000 0.623449 Mn\n0.000000 0.750921 0.873230 Mn\n0.500000 0.249323 0.376551 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.749380 Zn\n0.000000 0.500000 0.250620 Zn\n0.000000 0.226953 0.118866 O\n0.500000 0.724903 0.619257 O\n0.778699 0.500000 0.865532 O\n0.274549 0.000000 0.370724 O\n0.221301 0.500000 0.865532 O\n0.725451 0.000000 0.370724 O\n0.000000 0.773047 0.118866 O\n0.500000 0.275097 0.619257 O\n0.000000 0.274549 0.629276 O\n0.500000 0.778699 0.134468 O\n0.226953 0.000000 0.881134 O\n0.724903 0.500000 0.380743 O\n0.773047 0.000000 0.881134 O\n0.275097 0.500000 0.380743 O\n0.000000 0.725451 0.629276 O\n0.500000 0.221301 0.134468 O\n",
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"Mn",
"Zn",
"O"
],
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"density": 4.890317745630301,
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"volume": 321.444468590421,
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"formula_full": "Mn9 Zn3 O16",
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"formula_anonymous": "A3B9C16",
"energy": -221.10850776,
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"spacegroup": 115
},
{
"id": "mp-1176793",
"created_at": "2022-09-04T14:41:20.630504Z",
"structure_string": "Li9 Mn12 Ni3 O32\n1.0\n5.862202 -5.862234 0.000000\n5.862202 5.862234 0.000000\n-0.000066 0.000000 8.290428\nLi Mn Ni O\n9 12 3 32\ndirect\n0.871724 0.881582 0.370488 Li\n0.629512 0.118418 0.128276 Li\n0.620777 0.620777 0.620777 Li\n0.379223 0.379223 0.379223 Li\n0.370488 0.871724 0.881582 Li\n0.128276 0.629512 0.118418 Li\n0.118418 0.128276 0.629512 Li\n0.000000 0.000000 0.000000 Li\n0.881582 0.370488 0.871724 Li\n0.754325 0.500000 0.245675 Mn\n0.752270 0.748441 0.995533 Mn\n0.748441 0.995533 0.752270 Mn\n0.503963 0.496037 0.000000 Mn\n0.500000 0.245675 0.754325 Mn\n0.496037 0.000000 0.503963 Mn\n0.251559 0.247730 0.004467 Mn\n0.247730 0.004467 0.251559 Mn\n0.245675 0.754325 0.500000 Mn\n0.004467 0.251559 0.247730 Mn\n0.000000 0.503963 0.496037 Mn\n0.995533 0.752270 0.748441 Mn\n0.750702 0.249298 0.500000 Ni\n0.500000 0.750702 0.249298 Ni\n0.249298 0.500000 0.750702 Ni\n0.772768 0.266807 0.250948 O\n0.766918 0.497632 0.476970 O\n0.759811 0.759811 0.759811 O\n0.747493 0.974880 0.981156 O\n0.749052 0.733193 0.227232 O\n0.739825 0.508945 0.010603 O\n0.733193 0.227232 0.749052 O\n0.726443 0.002156 0.516605 O\n0.523030 0.502368 0.233082 O\n0.516605 0.726443 0.002156 O\n0.508945 0.010603 0.739825 O\n0.502368 0.233082 0.523030 O\n0.497632 0.476970 0.766918 O\n0.491055 0.260175 0.989397 O\n0.483395 0.997844 0.273557 O\n0.476970 0.766918 0.497632 O\n0.273557 0.483395 0.997844 O\n0.266807 0.250948 0.772768 O\n0.260175 0.989397 0.491055 O\n0.250948 0.772768 0.266807 O\n0.252507 0.018844 0.025120 O\n0.240189 0.240189 0.240189 O\n0.233082 0.523030 0.502368 O\n0.227232 0.749052 0.733193 O\n0.025120 0.252507 0.018844 O\n0.018844 0.025120 0.252507 O\n0.010603 0.739825 0.508945 O\n0.002156 0.516605 0.726443 O\n0.997844 0.273557 0.483395 O\n0.989397 0.491055 0.260175 O\n0.981156 0.747493 0.974880 O\n0.974880 0.981156 0.747493 O\n",
"nsites": 56,
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"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.1083892143298595,
"density_atomic": 0.09827819015992137,
"volume": 569.81106295176,
"volume_molar": 6.127647192322715,
"formula_full": "Li9 Mn12 Ni3 O32",
"formula_reduced": "Li9Mn12Ni3O32",
"formula_anonymous": "A3B9C12D32",
"energy": -413.01133712,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:15.090000Z",
"spacegroup": 155
},
{
"id": "mp-769514",
"created_at": "2022-09-04T14:47:09.676791Z",
"structure_string": "Li9 Mn12 Cu3 O32\n1.0\n5.850679 -5.873671 0.000000\n5.850679 5.873671 0.000000\n-0.046076 0.000000 8.290255\nLi Mn Cu O\n9 12 3 32\ndirect\n0.995963 0.995963 0.995963 Li\n0.622895 0.877287 0.121818 Li\n0.753783 0.753783 0.753783 Li\n0.249061 0.747572 0.246328 Li\n0.121818 0.622895 0.877287 Li\n0.375167 0.375167 0.375167 Li\n0.246328 0.249061 0.747572 Li\n0.747572 0.246328 0.249061 Li\n0.877287 0.121818 0.622895 Li\n0.370851 0.878693 0.874152 Mn\n0.122171 0.876579 0.623006 Mn\n0.878693 0.874152 0.370851 Mn\n0.375393 0.623892 0.621795 Mn\n0.623892 0.621795 0.375393 Mn\n0.876579 0.623006 0.122171 Mn\n0.621795 0.375393 0.623892 Mn\n0.874152 0.370851 0.878693 Mn\n0.117967 0.375212 0.122753 Mn\n0.623006 0.122171 0.876579 Mn\n0.375212 0.122753 0.117967 Mn\n0.122753 0.117967 0.375212 Mn\n0.487313 0.508757 0.006543 Cu\n0.006543 0.487313 0.508757 Cu\n0.508757 0.006543 0.487313 Cu\n0.601960 0.898746 0.871692 O\n0.368779 0.894385 0.101720 O\n0.111100 0.886706 0.384177 O\n0.898746 0.871692 0.601960 O\n0.140796 0.876543 0.849328 O\n0.361626 0.863048 0.633665 O\n0.646145 0.857948 0.383255 O\n0.876543 0.849328 0.140796 O\n0.383255 0.646145 0.857948 O\n0.146361 0.637447 0.618032 O\n0.863048 0.633665 0.361626 O\n0.637447 0.618032 0.146361 O\n0.397043 0.628255 0.393121 O\n0.613442 0.613442 0.613442 O\n0.871692 0.601960 0.898746 O\n0.102254 0.601548 0.128209 O\n0.393121 0.397043 0.628255 O\n0.628255 0.393121 0.397043 O\n0.886706 0.384177 0.111100 O\n0.101720 0.368779 0.894385 O\n0.857948 0.383255 0.646145 O\n0.633665 0.361626 0.863048 O\n0.349736 0.361429 0.123348 O\n0.123348 0.349736 0.361429 O\n0.618032 0.146361 0.637447 O\n0.849328 0.140796 0.876543 O\n0.137082 0.137082 0.137082 O\n0.361429 0.123348 0.349736 O\n0.601548 0.128209 0.102254 O\n0.384177 0.111100 0.886706 O\n0.128209 0.102254 0.601548 O\n0.894385 0.101720 0.368779 O\n",
"nsites": 56,
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"elements": [
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"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.150976921709263,
"density_atomic": 0.09828206078807242,
"volume": 569.7886221652792,
"volume_molar": 6.127405868081727,
"formula_full": "Li9 Mn12 Cu3 O32",
"formula_reduced": "Li9Mn12Cu3O32",
"formula_anonymous": "A3B9C12D32",
"energy": -403.75327239,
"energy_per_atom": -7.209879864107143,
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"updated_at": "2021-11-28T01:37:53.165000Z",
"spacegroup": 146
},
{
"id": "mp-769460",
"created_at": "2022-09-04T14:41:50.127348Z",
"structure_string": "Li9 Mn12 Ni3 O32\n1.0\n5.872973 5.861058 0.000000\n-5.872973 5.861058 0.000000\n0.000000 0.040505 8.263548\nLi Mn Ni O\n9 12 3 32\ndirect\n0.007439 0.248163 0.872076 Li\n0.245476 0.000917 0.629684 Li\n0.745213 0.497282 0.622296 Li\n0.502718 0.254787 0.377704 Li\n0.999083 0.754524 0.370316 Li\n0.751837 0.992561 0.127924 Li\n0.252325 0.504048 0.119511 Li\n0.125837 0.874163 0.000000 Li\n0.495952 0.747675 0.880489 Li\n0.623202 0.122301 0.752154 Mn\n0.874245 0.869510 0.750098 Mn\n0.121827 0.626672 0.748426 Mn\n0.621239 0.875014 0.502459 Mn\n0.371226 0.628774 0.500000 Mn\n0.124986 0.378761 0.497541 Mn\n0.373328 0.878173 0.251574 Mn\n0.130490 0.125755 0.249902 Mn\n0.877699 0.376798 0.247846 Mn\n0.376801 0.123306 0.004010 Mn\n0.628028 0.371972 0.000000 Mn\n0.876694 0.623199 0.995990 Mn\n0.374344 0.375789 0.750764 Ni\n0.876291 0.123709 0.500000 Ni\n0.624211 0.625656 0.249236 Ni\n0.393368 0.125039 0.772165 O\n0.624525 0.351714 0.766169 O\n0.884417 0.636250 0.758907 O\n0.099324 0.855555 0.745580 O\n0.861381 0.105619 0.732532 O\n0.635713 0.887301 0.739038 O\n0.351355 0.624788 0.733151 O\n0.125524 0.392147 0.726929 O\n0.629008 0.108790 0.519898 O\n0.852137 0.879783 0.512961 O\n0.135733 0.613565 0.508728 O\n0.357003 0.397912 0.499791 O\n0.602088 0.642997 0.500209 O\n0.386435 0.864267 0.491272 O\n0.120217 0.147863 0.487039 O\n0.891210 0.370992 0.480102 O\n0.607853 0.874476 0.273071 O\n0.375212 0.648645 0.266849 O\n0.112699 0.364287 0.260962 O\n0.894381 0.138619 0.267468 O\n0.144445 0.900676 0.254420 O\n0.363750 0.115583 0.241093 O\n0.648286 0.375475 0.233831 O\n0.874961 0.606632 0.227835 O\n0.378384 0.894996 0.025121 O\n0.149144 0.128390 0.020605 O\n0.864520 0.382826 0.012168 O\n0.642203 0.600838 0.000049 O\n0.399162 0.357797 0.999951 O\n0.617174 0.135480 0.987832 O\n0.871610 0.850856 0.979395 O\n0.105004 0.621616 0.974879 O\n",
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],
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"density": 4.115019372944326,
"density_atomic": 0.09843679246245646,
"volume": 568.8929779112648,
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"formula_full": "Li9 Mn12 Ni3 O32",
"formula_reduced": "Li9Mn12Ni3O32",
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"spacegroup": 5
},
{
"id": "mp-1202110",
"created_at": "2022-09-04T14:40:04.108212Z",
"structure_string": "Zn12 H48 C36 O52\n1.0\n11.676951 0.000000 0.000000\n0.000000 10.205054 0.000000\n-11.272004 0.000000 15.291198\nZn H C O\n12 48 36 52\ndirect\n0.374548 0.927335 0.131179 Zn\n0.625452 0.427335 0.368821 Zn\n0.625452 0.072665 0.868821 Zn\n0.374548 0.572665 0.631179 Zn\n0.563416 0.118913 0.305500 Zn\n0.436584 0.618913 0.194500 Zn\n0.436584 0.881087 0.694500 Zn\n0.563416 0.381087 0.805500 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.513854 0.761129 0.369109 H\n0.486146 0.261129 0.130891 H\n0.486146 0.238871 0.630891 H\n0.513854 0.738871 0.869109 H\n0.783989 0.049993 0.262479 H\n0.216011 0.549993 0.237521 H\n0.216011 0.950007 0.737521 H\n0.783989 0.450007 0.762479 H\n0.487520 0.616056 0.048135 H\n0.512480 0.116056 0.451865 H\n0.512480 0.383944 0.951865 H\n0.487520 0.883944 0.548135 H\n0.246063 0.208496 0.224458 H\n0.753937 0.708496 0.275542 H\n0.753937 0.791504 0.775542 H\n0.246063 0.291504 0.724458 H\n0.236522 0.164031 0.928415 H\n0.763478 0.664031 0.571585 H\n0.763478 0.835969 0.071585 H\n0.236522 0.335969 0.428415 H\n0.020282 0.708263 0.020806 H\n0.979718 0.208263 0.479194 H\n0.979718 0.291737 0.979194 H\n0.020282 0.791737 0.520806 H\n0.962815 0.558519 0.121910 H\n0.037185 0.058519 0.378090 H\n0.037185 0.441481 0.878090 H\n0.962815 0.941481 0.621910 H\n0.928382 0.387082 0.101185 H\n0.071618 0.887082 0.398815 H\n0.071618 0.612918 0.898815 H\n0.928382 0.112918 0.601185 H\n0.791472 0.505206 0.034320 H\n0.208528 0.005206 0.465680 H\n0.208528 0.494794 0.965680 H\n0.791472 0.994794 0.534320 H\n0.838411 0.381381 0.260330 H\n0.161589 0.881381 0.239670 H\n0.161589 0.618619 0.739670 H\n0.838411 0.118619 0.760330 H\n0.806675 0.280490 0.172172 H\n0.193325 0.780490 0.327828 H\n0.193325 0.719510 0.827828 H\n0.806675 0.219510 0.672172 H\n0.980038 0.336135 0.253115 H\n0.019962 0.836135 0.246885 H\n0.019962 0.663865 0.746885 H\n0.980038 0.163865 0.753115 H\n0.838515 0.483877 0.161461 C\n0.161485 0.983877 0.338539 C\n0.161485 0.516123 0.838539 C\n0.838515 0.016123 0.661461 C\n0.883202 0.481118 0.101246 C\n0.116798 0.981118 0.398754 C\n0.116798 0.518882 0.898754 C\n0.883202 0.018882 0.601246 C\n0.867179 0.363853 0.215786 C\n0.132821 0.863853 0.284214 C\n0.132821 0.636147 0.784214 C\n0.867179 0.136147 0.715786 C\n0.504194 0.839737 0.325850 C\n0.495806 0.339737 0.174150 C\n0.495806 0.160263 0.674150 C\n0.504194 0.660263 0.825850 C\n0.678134 0.024250 0.202607 C\n0.321866 0.524250 0.297393 C\n0.321866 0.975750 0.797393 C\n0.678134 0.475750 0.702607 C\n0.474408 0.721500 0.054440 C\n0.525592 0.221500 0.445560 C\n0.525592 0.278500 0.945560 C\n0.474408 0.778500 0.554440 C\n0.228958 0.135013 0.176570 C\n0.771042 0.635013 0.323430 C\n0.771042 0.864987 0.823430 C\n0.228958 0.364987 0.676570 C\n0.226744 0.098393 0.970765 C\n0.773256 0.598393 0.529235 C\n0.773256 0.901607 0.029235 C\n0.226744 0.401607 0.470765 C\n0.135440 0.729113 0.064399 C\n0.864560 0.229113 0.435601 C\n0.864560 0.270887 0.935601 C\n0.135440 0.770887 0.564399 C\n0.780657 0.581717 0.165064 O\n0.219343 0.081717 0.334936 O\n0.219343 0.418283 0.834936 O\n0.780657 0.918283 0.665064 O\n0.444318 0.808701 0.245673 O\n0.555682 0.308701 0.254327 O\n0.555682 0.191299 0.754327 O\n0.444318 0.691299 0.745673 O\n0.552114 0.950541 0.360208 O\n0.447886 0.450541 0.139792 O\n0.447886 0.049459 0.639792 O\n0.552114 0.549459 0.860208 O\n0.578111 0.016836 0.211882 O\n0.421889 0.516836 0.288118 O\n0.421889 0.983164 0.788118 O\n0.578111 0.483164 0.711882 O\n0.667827 0.005317 0.133844 O\n0.332173 0.505317 0.366156 O\n0.332173 0.994683 0.866156 O\n0.667827 0.494683 0.633844 O\n0.454135 0.751935 0.112084 O\n0.545865 0.251935 0.387916 O\n0.545865 0.248065 0.887916 O\n0.454135 0.748065 0.612084 O\n0.480151 0.798737 0.005199 O\n0.519849 0.298737 0.494801 O\n0.519849 0.201263 0.994801 O\n0.480151 0.701263 0.505199 O\n0.342245 0.083220 0.192060 O\n0.657755 0.583220 0.307940 O\n0.657755 0.916780 0.807940 O\n0.342245 0.416780 0.692060 O\n0.102610 0.110717 0.113421 O\n0.897390 0.610717 0.386579 O\n0.897390 0.889283 0.886579 O\n0.102610 0.389283 0.613421 O\n0.337012 0.027130 0.024101 O\n0.662988 0.527130 0.475899 O\n0.662988 0.972870 0.975899 O\n0.337012 0.472870 0.524101 O\n0.112596 0.101570 0.963150 O\n0.887404 0.601570 0.536850 O\n0.887404 0.898430 0.036850 O\n0.112596 0.398430 0.463150 O\n0.169792 0.849690 0.066793 O\n0.830208 0.349690 0.433207 O\n0.830208 0.150310 0.933207 O\n0.169792 0.650310 0.566793 O\n0.217132 0.634176 0.105648 O\n0.782868 0.134176 0.394352 O\n0.782868 0.365824 0.894352 O\n0.217132 0.865824 0.605648 O\n",
"nsites": 148,
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"elements": [
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"H",
"C",
"O"
],
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"volume": 1822.1590265240943,
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"formula_full": "Zn12 H48 C36 O52",
"formula_reduced": "Zn3H12C9O13",
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