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{
"id": "mp-752714",
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"structure_string": "P8 W2 O26\n1.0\n5.212838 0.000000 0.000000\n1.206174 7.901575 0.000000\n0.829532 2.691994 13.667629\nP W O\n8 2 26\ndirect\n0.119121 0.795011 0.127369 P\n0.338348 0.574877 0.315344 P\n0.303843 0.647621 0.803067 P\n0.679681 0.349131 0.203206 P\n0.638801 0.430105 0.677729 P\n0.990193 0.103522 0.351738 P\n0.872491 0.207992 0.863128 P\n0.995533 0.880123 0.651219 P\n0.433627 0.048750 0.754137 W\n0.555129 0.947482 0.240866 W\n0.170560 0.019664 0.669899 O\n0.270600 0.013431 0.330097 O\n0.160718 0.124534 0.843029 O\n0.153178 0.757475 0.029440 O\n0.032211 0.739378 0.754369 O\n0.167553 0.633798 0.217878 O\n0.064036 0.807873 0.563826 O\n0.191302 0.559101 0.407610 O\n0.302976 0.924099 0.150786 O\n0.285133 0.506265 0.885313 O\n0.553266 0.190566 0.183958 O\n0.504439 0.397921 0.296778 O\n0.450541 0.286189 0.691902 O\n0.468697 0.596208 0.708429 O\n0.542948 0.708438 0.298857 O\n0.430787 0.809213 0.817965 O\n0.705656 0.492557 0.122756 O\n0.698799 0.073457 0.838610 O\n0.765538 0.468046 0.582073 O\n0.947398 0.255816 0.253692 O\n0.818178 0.252092 0.959047 O\n0.940265 0.164213 0.443570 O\n0.832243 0.362376 0.768244 O\n0.708618 0.968171 0.664605 O\n0.838210 0.883457 0.153924 O\n0.805184 0.972490 0.331420 O\n",
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{
"id": "mp-1213006",
"created_at": "2022-09-04T14:48:09.022662Z",
"structure_string": "Er8 Os4 C8\n1.0\n5.076057 0.000000 0.000000\n0.000000 6.415182 0.000000\n0.000000 0.000000 9.742097\nEr Os C\n8 4 8\ndirect\n0.250000 0.684112 0.552917 Er\n0.750000 0.315888 0.447083 Er\n0.750000 0.815888 0.052917 Er\n0.250000 0.184112 0.947083 Er\n0.250000 0.525469 0.220388 Er\n0.750000 0.474531 0.779612 Er\n0.750000 0.974531 0.720388 Er\n0.250000 0.025469 0.279612 Er\n0.250000 0.726147 0.866016 Os\n0.750000 0.273853 0.133984 Os\n0.750000 0.773853 0.366016 Os\n0.250000 0.226147 0.633984 Os\n0.250000 0.462491 0.758411 C\n0.750000 0.537509 0.241589 C\n0.750000 0.037509 0.258411 C\n0.250000 0.962491 0.741589 C\n0.250000 0.825626 0.055409 C\n0.750000 0.174374 0.944591 C\n0.750000 0.674374 0.555409 C\n0.250000 0.325626 0.444591 C\n",
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"elements": [
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"spacegroup": 62
},
{
"id": "mp-626014",
"created_at": "2022-09-04T14:48:07.259729Z",
"structure_string": "H20 I4 O24\n1.0\n4.949053 0.000000 0.000000\n2.057537 5.131505 0.000000\n0.250024 0.471846 18.685780\nH I O\n20 4 24\ndirect\n0.266536 0.037559 0.484095 H\n0.866345 0.753839 0.042735 H\n0.621206 0.714446 0.557849 H\n0.324138 0.370873 0.997827 H\n0.841956 0.869726 0.477565 H\n0.465584 0.242063 0.110048 H\n0.051690 0.239731 0.615179 H\n0.659000 0.630446 0.961211 H\n0.589034 0.373026 0.471705 H\n0.940611 0.151952 0.956865 H\n0.674532 0.116691 0.273725 H\n0.950318 0.858608 0.168029 H\n0.450921 0.854349 0.694679 H\n0.921149 0.389960 0.802304 H\n0.239210 0.406609 0.329711 H\n0.528534 0.900856 0.863320 H\n0.170864 0.890845 0.269671 H\n0.816193 0.533353 0.204327 H\n0.744597 0.088989 0.709087 H\n0.255176 0.646246 0.772833 H\n0.961089 0.163613 0.378859 I\n0.436332 0.719712 0.112964 I\n0.065676 0.763168 0.620825 I\n0.514658 0.345087 0.873233 I\n0.277262 0.138921 0.440071 O\n0.738886 0.650964 0.036416 O\n0.778678 0.796914 0.546091 O\n0.236432 0.378306 0.947852 O\n0.909633 0.878316 0.423000 O\n0.390656 0.406827 0.077723 O\n0.052483 0.093755 0.580914 O\n0.614740 0.626179 0.906453 O\n0.685244 0.435747 0.433137 O\n0.145587 0.913640 0.053779 O\n0.383827 0.609301 0.563236 O\n0.816878 0.084116 0.928631 O\n0.633252 0.234850 0.313971 O\n0.144848 0.755012 0.190059 O\n0.276367 0.805346 0.706096 O\n0.758357 0.332121 0.791112 O\n0.026697 0.442381 0.327402 O\n0.560194 0.966252 0.150388 O\n0.042519 0.466513 0.659724 O\n0.443543 0.065657 0.832822 O\n0.240723 0.919590 0.317913 O\n0.709950 0.453068 0.175023 O\n0.713083 0.958966 0.678773 O\n0.193853 0.570133 0.819540 O\n",
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"I",
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],
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"density_atomic": 0.10114936132790685,
"volume": 474.5457546132516,
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"formula_full": "H20 I4 O24",
"formula_reduced": "H5IO6",
"formula_anonymous": "AB5C6",
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"updated_at": "2021-11-28T01:38:28.778000Z",
"spacegroup": 1
},
{
"id": "mp-1113650",
"created_at": "2022-09-04T14:48:08.670222Z",
"structure_string": "Rb2 Tl1 Co1 F6\n1.0\n6.446665 0.000000 0.000000\n3.223333 5.582976 0.000000\n3.223333 1.860992 5.263680\nRb Tl Co F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Co\n0.214985 0.785015 0.214985 F\n0.785015 0.785015 0.214985 F\n0.785015 0.214985 0.785015 F\n0.785015 0.214985 0.214985 F\n0.214985 0.785015 0.785015 F\n0.214985 0.214985 0.785015 F\n",
"nsites": 10,
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"elements": [
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"Tl",
"Co",
"F"
],
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"density": 4.80542125877672,
"density_atomic": 0.0527848944434351,
"volume": 189.44813862829858,
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"formula_full": "Rb2 Tl1 Co1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -47.6884491,
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"updated_at": "2021-11-28T01:38:28.779000Z",
"spacegroup": 225
},
{
"id": "mp-1208271",
"created_at": "2022-09-04T14:48:11.384653Z",
"structure_string": "Tm2 Se4 N2 O22\n1.0\n5.764846 0.000000 0.000000\n-0.442062 7.177250 0.000000\n-2.290894 -2.981467 13.350592\nTm Se N O\n2 4 2 22\ndirect\n0.124715 0.817698 0.664875 Tm\n0.875285 0.182302 0.335125 Tm\n0.973031 0.715434 0.405789 Se\n0.026969 0.284566 0.594211 Se\n0.709541 0.923883 0.847844 Se\n0.290459 0.076117 0.152156 Se\n0.598323 0.347227 0.099184 N\n0.401677 0.652773 0.900816 N\n0.434957 0.911793 0.780789 O\n0.565043 0.088207 0.219211 O\n0.661490 0.386143 0.029365 O\n0.338510 0.613857 0.970635 O\n0.691953 0.311504 0.540654 O\n0.308047 0.688496 0.459346 O\n0.366335 0.790699 0.555397 O\n0.633665 0.209301 0.444603 O\n0.694076 0.308720 0.771891 O\n0.305924 0.691280 0.228109 O\n0.869200 0.802348 0.769016 O\n0.130800 0.197652 0.230984 O\n0.872525 0.362969 0.837121 O\n0.127475 0.637031 0.162879 O\n0.883663 0.780875 0.516199 O\n0.116337 0.219125 0.483801 O\n0.855259 0.496861 0.343881 O\n0.144741 0.503139 0.656119 O\n0.654064 0.762949 0.933506 O\n0.345936 0.237051 0.066494 O\n0.886709 0.865311 0.331175 O\n0.113291 0.134689 0.668825 O\n",
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"elements": [
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"density": 3.1074269449953738,
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"volume": 552.3906361678695,
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"formula_full": "Tm2 Se4 N2 O22",
"formula_reduced": "TmSe2NO11",
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{
"id": "mp-861620",
"created_at": "2022-09-04T14:48:09.519002Z",
"structure_string": "La2 Zn8\n1.0\n3.143671 -5.184550 0.000000\n3.143671 5.184550 0.000000\n0.000000 0.000000 6.083676\nLa Zn\n2 8\ndirect\n0.267404 0.732596 0.750000 La\n0.732596 0.267404 0.250000 La\n0.850940 0.149060 0.750000 Zn\n0.149060 0.850940 0.250000 Zn\n0.609944 0.390056 0.750000 Zn\n0.390056 0.609944 0.250000 Zn\n0.782565 0.782565 0.000000 Zn\n0.782565 0.782565 0.500000 Zn\n0.217435 0.217435 0.000000 Zn\n0.217435 0.217435 0.500000 Zn\n",
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],
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"formula_full": "La2 Zn8",
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{
"id": "mp-626293",
"created_at": "2022-09-04T14:48:09.099865Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.262166 0.000000 0.000000\n0.080921 6.473311 0.000000\n0.009311 0.125864 11.325900\nSr H O\n2 32 20\ndirect\n0.002804 0.011083 0.747746 Sr\n0.993903 0.998053 0.242890 Sr\n0.727437 0.383715 0.645507 H\n0.858200 0.310381 0.530956 H\n0.279213 0.620695 0.656363 H\n0.098628 0.671539 0.560325 H\n0.402210 0.284707 0.650728 H\n0.317673 0.151158 0.542264 H\n0.554030 0.961007 0.624780 H\n0.612127 0.719583 0.641586 H\n0.278450 0.383628 0.150423 H\n0.038764 0.456009 0.128531 H\n0.733104 0.612671 0.140913 H\n0.867334 0.689790 0.027902 H\n0.557732 0.039929 0.117762 H\n0.626476 0.274509 0.136160 H\n0.394231 0.734814 0.145957 H\n0.321429 0.863346 0.030700 H\n0.265391 0.627652 0.370123 H\n0.019855 0.572798 0.378272 H\n0.701511 0.422230 0.330449 H\n0.043634 0.307827 0.377331 H\n0.613929 0.734524 0.354717 H\n0.678448 0.864843 0.468258 H\n0.441793 0.034546 0.374247 H\n0.401843 0.271945 0.352616 H\n0.968744 0.560214 0.869002 H\n0.724399 0.620122 0.854983 H\n0.279943 0.396778 0.854075 H\n0.144345 0.314317 0.964608 H\n0.456156 0.966311 0.872341 H\n0.392435 0.727917 0.857839 H\n0.694563 0.145187 0.954924 H\n0.609546 0.282380 0.846399 H\n0.500197 0.505578 0.686984 O\n0.517468 0.493976 0.184214 O\n0.545051 0.485760 0.314508 O\n0.502529 0.506702 0.818913 O\n0.852999 0.298369 0.619122 O\n0.144758 0.705523 0.640238 O\n0.344516 0.143370 0.627976 O\n0.672025 0.857229 0.613065 O\n0.134571 0.330669 0.126919 O\n0.873460 0.677091 0.117281 O\n0.682718 0.134381 0.111263 O\n0.335851 0.872236 0.119947 O\n0.123424 0.690486 0.379620 O\n0.890266 0.330288 0.381113 O\n0.660015 0.874353 0.378555 O\n0.324485 0.142840 0.374318 O\n0.867223 0.678463 0.881206 O\n0.137477 0.332942 0.877757 O\n0.335231 0.868148 0.884494 O\n0.668626 0.138963 0.868458 O\n",
"nsites": 54,
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"volume": 459.11741993791094,
"volume_molar": 5.120129126359501,
"formula_full": "Sr2 H32 O20",
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"formula_anonymous": "AB10C16",
"energy": -285.36647997,
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"updated_at": "2021-11-28T01:38:28.799000Z",
"spacegroup": 1
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{
"id": "mp-1221132",
"created_at": "2022-09-04T14:48:09.777048Z",
"structure_string": "Pr3 Gd3 Mn23\n1.0\n7.430053 -4.359998 0.000000\n7.430053 4.359998 0.000000\n4.871581 0.000000 7.105136\nPr Gd Mn\n3 3 23\ndirect\n0.703042 0.299824 0.703042 Pr\n0.299824 0.703042 0.703042 Pr\n0.703042 0.703042 0.299824 Pr\n0.292233 0.708035 0.292233 Gd\n0.708035 0.292233 0.292233 Gd\n0.292233 0.292233 0.708035 Gd\n0.120756 0.120756 0.120756 Mn\n0.122581 0.122581 0.632330 Mn\n0.632330 0.122581 0.122581 Mn\n0.122581 0.632330 0.122581 Mn\n0.879769 0.879769 0.879769 Mn\n0.879552 0.879552 0.362147 Mn\n0.362147 0.879552 0.879552 Mn\n0.879552 0.362147 0.879552 Mn\n0.001701 0.001701 0.001701 Mn\n0.321006 0.321006 0.321006 Mn\n0.319456 0.319456 0.032133 Mn\n0.032133 0.319456 0.319456 Mn\n0.319456 0.032133 0.319456 Mn\n0.685560 0.685560 0.685560 Mn\n0.675754 0.675754 0.970924 Mn\n0.970924 0.675754 0.675754 Mn\n0.675754 0.970924 0.675754 Mn\n0.999382 0.497241 0.999382 Mn\n0.497241 0.999382 0.999382 Mn\n0.999382 0.999382 0.497241 Mn\n0.498179 0.008217 0.498179 Mn\n0.008217 0.498179 0.498179 Mn\n0.498179 0.498179 0.008217 Mn\n",
"nsites": 29,
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"formula_full": "Pr3 Gd3 Mn23",
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{
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"created_at": "2022-09-04T14:47:59.329509Z",
"structure_string": "Na4 Ca2 Pb6 C10 O30\n1.0\n9.285580 5.330045 0.000000\n-9.285580 5.330045 0.000000\n0.000000 0.111226 6.718069\nNa Ca Pb C O\n4 2 6 10 30\ndirect\n0.477098 0.523962 0.181793 Na\n0.476209 0.951119 0.180723 Na\n0.523962 0.477098 0.681793 Na\n0.951119 0.476209 0.680723 Na\n0.045933 0.523079 0.174807 Ca\n0.523079 0.045933 0.674807 Ca\n0.151526 0.841678 0.498176 Pb\n0.163387 0.316064 0.505981 Pb\n0.682861 0.832561 0.496594 Pb\n0.841678 0.151526 0.998176 Pb\n0.832561 0.682861 0.996594 Pb\n0.316064 0.163387 0.005981 Pb\n0.668442 0.332637 0.997179 C\n0.332637 0.668442 0.497179 C\n0.000177 0.000719 0.653405 C\n0.000719 0.000177 0.153405 C\n0.205855 0.795310 0.949715 C\n0.203497 0.409285 0.951575 C\n0.590445 0.796817 0.949648 C\n0.795310 0.205855 0.449715 C\n0.796817 0.590445 0.449648 C\n0.409285 0.203497 0.451575 C\n0.085762 0.388551 0.863364 O\n0.618253 0.706890 0.854097 O\n0.299303 0.913594 0.854856 O\n0.088277 0.699899 0.861131 O\n0.613072 0.915122 0.854021 O\n0.293343 0.381391 0.857232 O\n0.915122 0.613072 0.354021 O\n0.381391 0.293343 0.357232 O\n0.699899 0.088277 0.361131 O\n0.913594 0.299303 0.354856 O\n0.388551 0.085762 0.363364 O\n0.706890 0.618253 0.354097 O\n0.598498 0.402390 0.001266 O\n0.597829 0.191355 0.985769 O\n0.809497 0.402823 0.005312 O\n0.402390 0.598498 0.501266 O\n0.402823 0.809497 0.505312 O\n0.191355 0.597829 0.485769 O\n0.070569 0.930243 0.152867 O\n0.070860 0.140907 0.149545 O\n0.859773 0.929828 0.148394 O\n0.930243 0.070569 0.652867 O\n0.929828 0.859773 0.648394 O\n0.140907 0.070860 0.649545 O\n0.228944 0.771089 0.129535 O\n0.228718 0.458347 0.129632 O\n0.543928 0.772284 0.128183 O\n0.771089 0.228944 0.629535 O\n0.772284 0.543928 0.628183 O\n0.458347 0.228718 0.629632 O\n",
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"elements": [
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],
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"volume": 664.9888560709562,
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"formula_full": "Na4 Ca2 Pb6 C10 O30",
"formula_reduced": "Na2CaPb3(CO3)5",
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"energy_uncorrected": -357.95902894,
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"updated_at": "2021-11-28T01:38:28.800000Z",
"spacegroup": 9
},
{
"id": "mp-779890",
"created_at": "2022-09-04T14:48:12.064342Z",
"structure_string": "Li6 Mn3 Fe3 B6 O18\n1.0\n3.162485 0.000000 0.000000\n0.000000 8.262326 0.000000\n0.000000 0.044769 14.299157\nLi Mn Fe B O\n6 3 3 6 18\ndirect\n0.500000 0.707449 0.990891 Li\n0.500000 0.659685 0.358226 Li\n0.500000 0.634458 0.649914 Li\n0.500000 0.207596 0.490909 Li\n0.500000 0.157471 0.856721 Li\n0.500000 0.132820 0.151135 Li\n0.000000 0.808138 0.180144 Mn\n0.000000 0.365506 0.005853 Mn\n0.000000 0.307382 0.680316 Mn\n0.000000 0.864116 0.504242 Fe\n0.000000 0.824215 0.816288 Fe\n0.000000 0.324107 0.317037 Fe\n0.500000 0.997326 0.665972 B\n0.000000 0.000652 0.998676 B\n0.500000 0.001010 0.334485 B\n0.500000 0.497904 0.168033 B\n0.000000 0.502242 0.499845 B\n0.500000 0.502195 0.833309 B\n0.500000 0.988991 0.431420 O\n0.500000 0.980650 0.762917 O\n0.500000 0.861800 0.608599 O\n0.500000 0.861993 0.280265 O\n0.000000 0.846865 0.958162 O\n0.500000 0.650990 0.126430 O\n0.500000 0.653102 0.789845 O\n0.000000 0.640885 0.444133 O\n0.000000 0.516578 0.596538 O\n0.500000 0.491443 0.930104 O\n0.500000 0.482100 0.264931 O\n0.500000 0.360650 0.111805 O\n0.500000 0.361938 0.779990 O\n0.000000 0.349448 0.458228 O\n0.500000 0.151714 0.625701 O\n0.500000 0.152638 0.291684 O\n0.000000 0.137145 0.941620 O\n0.000000 0.016797 0.095629 O\n",
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"elements": [
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],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2303743777426357,
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"volume": 373.6295660202132,
"volume_molar": 6.250138440753991,
"formula_full": "Li6 Mn3 Fe3 B6 O18",
"formula_reduced": "Li2MnFe(BO3)2",
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"band_gap": 2.4,
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"updated_at": "2021-11-28T01:38:28.812000Z",
"spacegroup": 6
},
{
"id": "mp-780874",
"created_at": "2022-09-04T14:48:00.721001Z",
"structure_string": "K2 Li4 Mn4 O8\n1.0\n3.260705 0.008351 -0.000051\n0.308460 -5.467046 -0.000010\n0.000201 -0.000012 -12.749260\nK Li Mn O\n2 4 4 8\ndirect\n0.050423 0.342799 0.750013 K\n0.949593 0.657208 0.250009 K\n0.474954 0.148647 0.357498 Li\n0.474966 0.148651 0.142517 Li\n0.525043 0.851363 0.642523 Li\n0.525038 0.851360 0.857507 Li\n0.999648 0.999619 0.999839 Mn\n0.500214 0.499925 0.500084 Mn\n0.000212 0.000062 0.499920 Mn\n0.499943 0.500277 0.000008 Mn\n0.968309 0.289224 0.402395 O\n0.968324 0.289217 0.097630 O\n0.031684 0.710820 0.902395 O\n0.031685 0.710792 0.597623 O\n0.428604 0.836408 0.410678 O\n0.428613 0.836435 0.089350 O\n0.571378 0.163597 0.589337 O\n0.571371 0.163593 0.910676 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Mn",
"O"
],
"chemical_system": "K-Li-Mn-O",
"density": 3.31446584646683,
"density_atomic": 0.07918821216536791,
"volume": 227.3065587389546,
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"formula_full": "K2 Li4 Mn4 O8",
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"spacegroup": 11
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{
"id": "mp-1011375",
"created_at": "2022-09-04T14:48:05.704072Z",
"structure_string": "Ce1 Se2\n1.0\n-1.918613 1.918613 4.719616\n1.918613 -1.918613 4.719616\n1.918613 1.918613 -4.719616\nCe Se\n1 2\ndirect\n0.500000 0.500000 0.000000 Ce\n0.846455 0.846455 0.000000 Se\n0.153545 0.153545 0.000000 Se\n",
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"elements": [
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"density": 7.121580729585028,
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"volume": 69.49305779786269,
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"formula_full": "Ce1 Se2",
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]
}