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{
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{
"id": "mp-1194554",
"created_at": "2022-09-04T14:45:33.412911Z",
"structure_string": "Cs4 Mn4 Cl12 O8\n1.0\n7.354204 0.000000 0.000000\n0.000000 9.240543 0.000000\n0.000000 0.000000 11.897346\nCs Mn Cl O\n4 4 12 8\ndirect\n0.000000 0.750000 0.635899 Cs\n0.000000 0.250000 0.864101 Cs\n0.000000 0.250000 0.364101 Cs\n0.000000 0.750000 0.135899 Cs\n0.551473 0.500000 0.750000 Mn\n0.448527 0.000000 0.750000 Mn\n0.448527 0.500000 0.250000 Mn\n0.551473 0.000000 0.250000 Mn\n0.500000 0.750000 0.650598 Cl\n0.500000 0.250000 0.849402 Cl\n0.500000 0.250000 0.349402 Cl\n0.500000 0.750000 0.150598 Cl\n0.747346 0.588844 0.882740 Cl\n0.252654 0.911156 0.882740 Cl\n0.252654 0.088844 0.617260 Cl\n0.747346 0.411156 0.617260 Cl\n0.252654 0.411156 0.117260 Cl\n0.747346 0.088844 0.117260 Cl\n0.747346 0.911156 0.382740 Cl\n0.252654 0.588844 0.382740 Cl\n0.287254 0.530208 0.799721 O\n0.712746 0.969792 0.799721 O\n0.712746 0.030208 0.700279 O\n0.287254 0.469792 0.700279 O\n0.712746 0.469792 0.200279 O\n0.287254 0.030208 0.200279 O\n0.287254 0.969792 0.299721 O\n0.712746 0.530208 0.299721 O\n",
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"formula_full": "Cs4 Mn4 Cl12 O8",
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{
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"structure_string": "Li2 Ni4 P6 O22\n1.0\n4.378589 5.724429 0.000000\n-4.378589 5.724429 0.000000\n0.000000 3.754947 7.962859\nLi Ni P O\n2 4 6 22\ndirect\n0.010065 0.479868 0.730276 Li\n0.520132 0.989935 0.269724 Li\n0.371494 0.879712 0.705138 Ni\n0.120288 0.628506 0.294862 Ni\n0.879475 0.369684 0.204920 Ni\n0.630316 0.120525 0.795080 Ni\n0.449957 0.315923 0.468274 P\n0.955435 0.044565 0.000000 P\n0.318705 0.451391 0.966020 P\n0.045824 0.954176 0.500000 P\n0.684077 0.550043 0.531726 P\n0.548609 0.681295 0.033980 P\n0.531987 0.850966 0.873282 O\n0.263451 0.955610 0.497950 O\n0.509032 0.490968 0.000000 O\n0.853117 0.530169 0.371419 O\n0.375111 0.240520 0.946959 O\n0.893519 0.991507 0.660141 O\n0.736171 0.045459 0.002765 O\n0.988660 0.892040 0.161273 O\n0.759480 0.624889 0.053041 O\n0.623721 0.764540 0.542060 O\n0.271165 0.610654 0.809915 O\n0.235460 0.376279 0.457940 O\n0.494470 0.505530 0.500000 O\n0.008493 0.106481 0.339859 O\n0.469831 0.146883 0.628581 O\n0.107960 0.011340 0.838727 O\n0.149034 0.468013 0.126718 O\n0.954541 0.263829 0.997235 O\n0.389346 0.728835 0.190085 O\n0.044390 0.736549 0.502050 O\n0.605150 0.265494 0.312066 O\n0.734506 0.394850 0.687934 O\n",
"nsites": 34,
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"elements": [
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"O"
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"density": 3.271705091821974,
"density_atomic": 0.0851752742999598,
"volume": 399.1768770859837,
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"formula_full": "Li2 Ni4 P6 O22",
"formula_reduced": "LiNi2P3O11",
"formula_anonymous": "AB2C3D11",
"energy": -241.33638915,
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"spacegroup": 5
},
{
"id": "mp-1100478",
"created_at": "2022-09-04T14:40:12.268867Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.869128 0.000000 0.000000\n0.000000 5.226457 0.000000\n0.000000 2.544174 19.398560\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.504222 0.998738 Li\n0.000000 0.753456 0.871034 Li\n0.500000 0.005840 0.746405 Li\n0.000000 0.257511 0.623864 Li\n0.500000 0.499928 0.500626 Li\n0.000000 0.246143 0.126208 Li\n0.500000 0.990448 0.254175 Li\n0.000000 0.739101 0.378257 Li\n0.000000 0.996498 0.501172 Li\n0.000000 0.005628 0.997337 Mn\n0.500000 0.741255 0.127954 Mn\n0.500000 0.268883 0.871101 Co\n0.000000 0.512782 0.745709 Co\n0.500000 0.779208 0.616353 Co\n0.500000 0.212007 0.384523 Co\n0.000000 0.484771 0.254206 Co\n0.500000 0.117127 0.056165 O\n0.000000 0.369073 0.928302 O\n0.500000 0.628131 0.806856 O\n0.000000 0.854362 0.683115 O\n0.500000 0.094704 0.568823 O\n0.000000 0.863313 0.183568 O\n0.500000 0.601322 0.307724 O\n0.000000 0.365805 0.431295 O\n0.500000 0.883510 0.942222 O\n0.000000 0.158067 0.815365 O\n0.500000 0.392602 0.691008 O\n0.000000 0.629080 0.567930 O\n0.500000 0.898398 0.432452 O\n0.000000 0.625863 0.070762 O\n0.500000 0.379696 0.197446 O\n0.000000 0.141265 0.319305 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.127256658753217,
"density_atomic": 0.11000772424824225,
"volume": 290.8886645794903,
"volume_molar": 5.474289011206616,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.21730389,
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"updated_at": "2021-11-28T01:34:52.472000Z",
"spacegroup": 6
},
{
"id": "mp-770558",
"created_at": "2022-09-04T14:39:29.287020Z",
"structure_string": "Mn4 P8 O28\n1.0\n12.471018 0.000000 0.000000\n0.000000 4.912846 0.000000\n0.000000 4.773432 7.911388\nMn P O\n4 8 28\ndirect\n0.148901 0.624668 0.654095 Mn\n0.648901 0.375332 0.845905 Mn\n0.351099 0.624668 0.154095 Mn\n0.851099 0.375332 0.345905 Mn\n0.519679 0.102546 0.198297 P\n0.194718 0.224189 0.056212 P\n0.694718 0.775811 0.443788 P\n0.019679 0.897454 0.301703 P\n0.980321 0.102546 0.698297 P\n0.305282 0.224189 0.556212 P\n0.805282 0.775811 0.943788 P\n0.480321 0.897454 0.801703 P\n0.270032 0.917846 0.565295 O\n0.259565 0.299938 0.171800 O\n0.939652 0.046807 0.363171 O\n0.532186 0.672885 0.751889 O\n0.187470 0.514704 0.878252 O\n0.610935 0.268363 0.071092 O\n0.072905 0.167497 0.128069 O\n0.572905 0.832503 0.371931 O\n0.110935 0.731637 0.428908 O\n0.687470 0.485296 0.621748 O\n0.439652 0.953193 0.136829 O\n0.032186 0.327115 0.748111 O\n0.759565 0.700062 0.328200 O\n0.770032 0.082154 0.934705 O\n0.229968 0.917846 0.065295 O\n0.240435 0.299938 0.671800 O\n0.967814 0.672885 0.251889 O\n0.560348 0.046807 0.863171 O\n0.312530 0.514704 0.378252 O\n0.889065 0.268363 0.571092 O\n0.427095 0.167497 0.628069 O\n0.927095 0.832503 0.871931 O\n0.389065 0.731637 0.928908 O\n0.812530 0.485296 0.121748 O\n0.467814 0.327115 0.248111 O\n0.060348 0.953193 0.636829 O\n0.740435 0.700062 0.828200 O\n0.729968 0.082154 0.434705 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.1364024912336554,
"density_atomic": 0.08252247603757988,
"volume": 484.71643024603884,
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"formula_full": "Mn4 P8 O28",
"formula_reduced": "MnP2O7",
"formula_anonymous": "AB2C7",
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"spacegroup": 14
},
{
"id": "mp-1175432",
"created_at": "2022-09-04T14:42:04.026770Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.887157 0.000000 0.000000\n-0.322532 5.886739 0.000000\n-0.128184 -0.109775 8.090316\nLi Mn Co O\n9 2 5 16\ndirect\n0.254780 0.754153 0.741915 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.255223 0.246441 0.743278 Li\n0.745220 0.245847 0.258085 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.744777 0.753559 0.256722 Li\n0.500000 0.000000 0.500000 Li\n0.744836 0.756347 0.746804 Mn\n0.255164 0.243653 0.253196 Mn\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.744798 0.253915 0.746402 Co\n0.255202 0.746085 0.253598 Co\n0.000000 0.500000 0.000000 Co\n0.996421 0.984486 0.759047 O\n0.744004 0.739266 0.512782 O\n0.234008 0.735400 0.015383 O\n0.968113 0.513344 0.761100 O\n0.498303 0.477727 0.259461 O\n0.238016 0.235320 0.007711 O\n0.727294 0.270098 0.518432 O\n0.466446 0.006597 0.248434 O\n0.501697 0.522273 0.740539 O\n0.255996 0.260734 0.487218 O\n0.765992 0.264600 0.984617 O\n0.533554 0.993403 0.751566 O\n0.003579 0.015514 0.240953 O\n0.761984 0.764680 0.992289 O\n0.272706 0.729902 0.481568 O\n0.031887 0.486656 0.238900 O\n",
"nsites": 32,
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"elements": [
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],
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"volume": 280.37925913769675,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 2
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{
"id": "mp-705834",
"created_at": "2022-09-04T14:42:23.222354Z",
"structure_string": "Ba2 Fe30 O46\n1.0\n5.864190 -0.021737 27.525069\n2.881077 5.107698 27.525069\n-0.037377 -0.021737 28.142793\nBa Fe O\n2 30 46\ndirect\n0.098994 0.098994 0.098994 Ba\n0.901006 0.901006 0.901006 Ba\n0.304576 0.805114 0.304576 Fe\n0.774378 0.273950 0.774378 Fe\n0.774378 0.774378 0.273950 Fe\n0.726050 0.225622 0.225622 Fe\n0.225622 0.225622 0.726050 Fe\n0.748700 0.748700 0.748700 Fe\n0.194886 0.695424 0.695424 Fe\n0.218132 0.218132 0.218132 Fe\n0.637715 0.637715 0.637715 Fe\n0.977665 0.977665 0.977665 Fe\n0.695424 0.194886 0.695424 Fe\n0.175027 0.175027 0.175027 Fe\n0.432929 0.432929 0.432929 Fe\n0.296340 0.296340 0.296340 Fe\n0.824973 0.824973 0.824973 Fe\n0.304576 0.304576 0.805114 Fe\n0.805114 0.304576 0.304576 Fe\n0.500000 0.000000 0.500000 Fe\n0.781868 0.781868 0.781868 Fe\n0.362285 0.362285 0.362285 Fe\n0.225622 0.726050 0.225622 Fe\n0.251300 0.251300 0.251300 Fe\n0.273950 0.774378 0.774378 Fe\n0.703660 0.703660 0.703660 Fe\n0.500000 0.500000 0.000000 Fe\n0.695424 0.695424 0.194886 Fe\n0.567071 0.567071 0.567071 Fe\n0.500000 0.500000 0.500000 Fe\n0.022335 0.022335 0.022335 Fe\n0.000000 0.500000 0.500000 Fe\n0.968011 0.968011 0.443458 O\n0.385078 0.385078 0.933887 O\n0.044522 0.044522 0.044522 O\n0.904289 0.904289 0.402538 O\n0.807304 0.340796 0.807304 O\n0.459011 0.459011 0.459011 O\n0.031989 0.556542 0.031989 O\n0.472963 0.472963 0.925058 O\n0.095711 0.095711 0.597462 O\n0.597462 0.095711 0.095711 O\n0.151625 0.151625 0.151625 O\n0.527037 0.527037 0.074942 O\n0.807304 0.807304 0.340796 O\n0.527037 0.074942 0.527037 O\n0.192696 0.659204 0.192696 O\n0.363961 0.363961 0.815537 O\n0.363961 0.815537 0.363961 O\n0.815537 0.363961 0.363961 O\n0.443458 0.968011 0.968011 O\n0.933887 0.385078 0.385078 O\n0.031989 0.031989 0.556542 O\n0.540989 0.540989 0.540989 O\n0.074942 0.527037 0.527037 O\n0.192696 0.192696 0.659204 O\n0.184463 0.636039 0.636039 O\n0.848375 0.848375 0.848375 O\n0.904289 0.402538 0.904289 O\n0.556542 0.031989 0.031989 O\n0.472963 0.925058 0.472963 O\n0.681053 0.681053 0.681053 O\n0.595326 0.595326 0.595326 O\n0.614922 0.614922 0.066113 O\n0.066113 0.614922 0.614922 O\n0.925058 0.472963 0.472963 O\n0.659204 0.192696 0.192696 O\n0.340796 0.807304 0.807304 O\n0.402538 0.904289 0.904289 O\n0.385078 0.933887 0.385078 O\n0.955478 0.955478 0.955478 O\n0.095711 0.597462 0.095711 O\n0.404674 0.404674 0.404674 O\n0.636039 0.636039 0.184463 O\n0.614922 0.066113 0.614922 O\n0.968011 0.443458 0.968011 O\n0.636039 0.184463 0.636039 O\n0.318947 0.318947 0.318947 O\n",
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"formula_full": "Ba2 Fe30 O46",
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"spacegroup": 166
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{
"id": "mp-770357",
"created_at": "2022-09-04T14:48:12.743677Z",
"structure_string": "Li8 Al4 Ni4 O16\n1.0\n4.985095 0.000000 0.000000\n0.000000 6.359001 0.000000\n0.000000 0.000000 10.744942\nLi Al Ni O\n8 4 4 16\ndirect\n0.755992 0.004342 0.164986 Li\n0.755933 0.244318 0.917403 Li\n0.755933 0.255682 0.417403 Li\n0.755992 0.495658 0.664986 Li\n0.255992 0.504342 0.335014 Li\n0.255933 0.744318 0.582597 Li\n0.255933 0.755682 0.082597 Li\n0.255992 0.995658 0.835014 Li\n0.261380 0.007329 0.333895 Al\n0.261380 0.492671 0.833895 Al\n0.761380 0.507329 0.166105 Al\n0.761380 0.992671 0.666105 Al\n0.259642 0.242651 0.585811 Ni\n0.259642 0.257349 0.085811 Ni\n0.759642 0.742651 0.914189 Ni\n0.759642 0.757349 0.414189 Ni\n0.119662 0.006485 0.663081 O\n0.156508 0.019330 0.174873 O\n0.159805 0.263050 0.918670 O\n0.634226 0.225291 0.594664 O\n0.634226 0.274709 0.094664 O\n0.159805 0.236950 0.418670 O\n0.156508 0.480670 0.674873 O\n0.119662 0.493515 0.163081 O\n0.619662 0.506485 0.836919 O\n0.656508 0.519330 0.325127 O\n0.659805 0.763050 0.581330 O\n0.134226 0.725291 0.905336 O\n0.134226 0.774709 0.405336 O\n0.659805 0.736950 0.081330 O\n0.656508 0.980670 0.825127 O\n0.619662 0.993515 0.336919 O\n",
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"volume": 340.6170692350736,
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"formula_full": "Li8 Al4 Ni4 O16",
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"formula_anonymous": "ABC2D4",
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{
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