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{
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{
"id": "mp-1226113",
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"structure_string": "Cu1 H18 Pd1 C4 N4 O11\n1.0\n7.154944 0.000000 0.000000\n0.000000 7.382984 -0.040673\n3.577472 3.654097 7.525077\nCu H Pd C N O\n1 18 1 4 4 11\ndirect\n0.521379 0.500000 0.000000 Cu\n0.783642 0.190142 0.831402 H\n0.387611 0.980510 0.828690 H\n0.615044 0.809858 0.168598 H\n0.216301 0.019490 0.171310 H\n0.010709 0.188940 0.684497 H\n0.304318 0.125247 0.684111 H\n0.695206 0.811060 0.315503 H\n0.988429 0.874753 0.315889 H\n0.826542 0.984715 0.798498 H\n0.375870 0.217143 0.797894 H\n0.625040 0.015285 0.201502 H\n0.173764 0.782857 0.202106 H\n0.788685 0.190124 0.402990 H\n0.813088 0.405730 0.395340 H\n0.191675 0.809876 0.597010 H\n0.208429 0.594270 0.604660 H\n0.962814 0.552321 0.891006 H\n0.853820 0.447679 0.108994 H\n0.000623 0.000000 0.000000 Pd\n0.324024 0.431583 0.348424 C\n0.321185 0.222553 0.346438 C\n0.672449 0.568417 0.651576 C\n0.667623 0.777447 0.653562 C\n0.892140 0.101945 0.806718 N\n0.302069 0.091846 0.805971 N\n0.698857 0.898055 0.193282 N\n0.108040 0.908154 0.194029 N\n0.255415 0.438007 0.494461 O\n0.246066 0.071182 0.491060 O\n0.749876 0.561993 0.505539 O\n0.737126 0.928818 0.508940 O\n0.847589 0.332948 0.320568 O\n0.168158 0.667052 0.679432 O\n0.398107 0.584841 0.194953 O\n0.399941 0.222790 0.191734 O\n0.593060 0.415159 0.805047 O\n0.591676 0.777210 0.808266 O\n0.830408 0.500000 0.000000 O\n",
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"formula_full": "Cu1 H18 Pd1 C4 N4 O11",
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},
{
"id": "mp-706601",
"created_at": "2022-09-04T14:47:24.339543Z",
"structure_string": "Zn4 H64 C16 S16 N40 O24\n1.0\n8.882842 0.000000 0.000000\n0.000000 9.911916 0.000000\n0.000000 0.000000 23.881941\nZn H C S N O\n4 64 16 16 40 24\ndirect\n0.250000 0.250000 0.521918 Zn\n0.750000 0.750000 0.978082 Zn\n0.750000 0.750000 0.478082 Zn\n0.250000 0.250000 0.021918 Zn\n0.213679 0.886781 0.308314 H\n0.286321 0.613219 0.308314 H\n0.713679 0.113219 0.191686 H\n0.786321 0.386781 0.191686 H\n0.786321 0.113219 0.691686 H\n0.713679 0.386781 0.691686 H\n0.286321 0.886781 0.808314 H\n0.213679 0.613219 0.808314 H\n0.110506 0.838361 0.368293 H\n0.389494 0.661639 0.368293 H\n0.610506 0.161639 0.131707 H\n0.889494 0.338361 0.131707 H\n0.889494 0.161639 0.631707 H\n0.610506 0.338361 0.631707 H\n0.389494 0.838361 0.868293 H\n0.110506 0.661639 0.868293 H\n0.398549 0.157968 0.374282 H\n0.101451 0.342032 0.374282 H\n0.898549 0.842032 0.125718 H\n0.601451 0.657968 0.125718 H\n0.601451 0.842032 0.625718 H\n0.898549 0.657968 0.625718 H\n0.101451 0.157968 0.874282 H\n0.398549 0.342032 0.874282 H\n0.365761 0.080746 0.310635 H\n0.134239 0.419254 0.310635 H\n0.865761 0.919254 0.189365 H\n0.634239 0.580746 0.189365 H\n0.634239 0.919254 0.689365 H\n0.865761 0.580746 0.689365 H\n0.134239 0.080746 0.810635 H\n0.365761 0.419254 0.810635 H\n0.295287 0.642326 0.578357 H\n0.204713 0.857674 0.578357 H\n0.795287 0.357674 0.921643 H\n0.704713 0.142326 0.921643 H\n0.704713 0.357674 0.421643 H\n0.795287 0.142326 0.421643 H\n0.204713 0.642326 0.078357 H\n0.295287 0.857674 0.078357 H\n0.245709 0.598015 0.560727 H\n0.254291 0.901985 0.560727 H\n0.745709 0.401985 0.939273 H\n0.754291 0.098015 0.939273 H\n0.754291 0.401985 0.439273 H\n0.745709 0.098015 0.439273 H\n0.254291 0.598015 0.060727 H\n0.245709 0.901985 0.060727 H\n0.120809 0.366469 0.699100 H\n0.379191 0.133531 0.699100 H\n0.620809 0.633531 0.800900 H\n0.879191 0.866469 0.800900 H\n0.879191 0.633531 0.300900 H\n0.620809 0.866469 0.300900 H\n0.379191 0.366469 0.199100 H\n0.120809 0.133531 0.199100 H\n0.256567 0.494171 0.684640 H\n0.243433 0.005829 0.684640 H\n0.756567 0.505829 0.815360 H\n0.743433 0.994171 0.815360 H\n0.743433 0.505829 0.315360 H\n0.756567 0.994171 0.315360 H\n0.243433 0.494171 0.184640 H\n0.256567 0.005829 0.184640 H\n0.157558 0.402991 0.616938 C\n0.342442 0.097009 0.616938 C\n0.657558 0.597009 0.883062 C\n0.842442 0.902991 0.883062 C\n0.842442 0.597009 0.383062 C\n0.657558 0.902991 0.383062 C\n0.342442 0.402991 0.116938 C\n0.157558 0.097009 0.116938 C\n0.246903 0.002500 0.378172 C\n0.253097 0.497500 0.378172 C\n0.746903 0.997500 0.121828 C\n0.753097 0.502500 0.121828 C\n0.753097 0.997500 0.621828 C\n0.746903 0.502500 0.621828 C\n0.253097 0.002500 0.878172 C\n0.246903 0.497500 0.878172 C\n0.041368 0.318899 0.577075 S\n0.458632 0.181101 0.577075 S\n0.541368 0.681101 0.922925 S\n0.958632 0.818899 0.922925 S\n0.958632 0.681101 0.422925 S\n0.541368 0.818899 0.422925 S\n0.458632 0.318899 0.077075 S\n0.041368 0.181101 0.077075 S\n0.107852 0.093638 0.467775 S\n0.392148 0.406362 0.467775 S\n0.607852 0.906362 0.032225 S\n0.892148 0.593638 0.032225 S\n0.892148 0.906362 0.532225 S\n0.607852 0.593638 0.532225 S\n0.392148 0.093638 0.967775 S\n0.107852 0.406362 0.967775 S\n0.177802 0.906323 0.348236 N\n0.322198 0.593677 0.348236 N\n0.677802 0.093677 0.151764 N\n0.822198 0.406323 0.151764 N\n0.822198 0.093677 0.651764 N\n0.677802 0.406323 0.651764 N\n0.322198 0.906323 0.848236 N\n0.177802 0.593677 0.848236 N\n0.338320 0.088891 0.351898 N\n0.161680 0.411109 0.351898 N\n0.838320 0.911109 0.148102 N\n0.661680 0.588891 0.148102 N\n0.661680 0.911109 0.648102 N\n0.838320 0.588891 0.648102 N\n0.161680 0.088891 0.851898 N\n0.338320 0.411109 0.851898 N\n0.261881 0.489576 0.434967 N\n0.238119 0.010424 0.434967 N\n0.761881 0.510424 0.065033 N\n0.738119 0.989576 0.065033 N\n0.738119 0.510424 0.565033 N\n0.761881 0.989576 0.565033 N\n0.238119 0.489576 0.934967 N\n0.261881 0.010424 0.934967 N\n0.181721 0.421832 0.669349 N\n0.318279 0.078168 0.669349 N\n0.681721 0.578168 0.830651 N\n0.818279 0.921832 0.830651 N\n0.818279 0.578168 0.330651 N\n0.681721 0.921832 0.330651 N\n0.318279 0.421832 0.169349 N\n0.181721 0.078168 0.169349 N\n0.064216 0.681528 0.219086 N\n0.435784 0.818472 0.219086 N\n0.564216 0.318472 0.280914 N\n0.935784 0.181528 0.280914 N\n0.935784 0.318472 0.780914 N\n0.564216 0.181528 0.780914 N\n0.435784 0.681528 0.719086 N\n0.064216 0.818472 0.719086 N\n0.157753 0.595096 0.239351 O\n0.342247 0.904904 0.239351 O\n0.657753 0.404904 0.260649 O\n0.842247 0.095096 0.260649 O\n0.842247 0.404904 0.760649 O\n0.657753 0.095096 0.760649 O\n0.342247 0.595096 0.739351 O\n0.157753 0.904904 0.739351 O\n0.062693 0.704875 0.167737 O\n0.437307 0.795125 0.167737 O\n0.562693 0.295125 0.332263 O\n0.937307 0.204875 0.332263 O\n0.937307 0.295125 0.832263 O\n0.562693 0.204875 0.832263 O\n0.437307 0.704875 0.667737 O\n0.062693 0.795125 0.667737 O\n0.974279 0.741459 0.252621 O\n0.525721 0.758541 0.252621 O\n0.474279 0.258541 0.247379 O\n0.025721 0.241459 0.247379 O\n0.025721 0.258541 0.747379 O\n0.474279 0.241459 0.747379 O\n0.525721 0.741459 0.752621 O\n0.974279 0.758541 0.752621 O\n",
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"elements": [
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"C",
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"O"
],
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"density": 1.5601663736751026,
"density_atomic": 0.07799462543357205,
"volume": 2102.708989091545,
"volume_molar": 7.721225310747919,
"formula_full": "Zn4 H64 C16 S16 N40 O24",
"formula_reduced": "ZnH16C4S4(N5O3)2",
"formula_anonymous": "AB4C4D6E10F16",
"energy": -932.13451634,
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"updated_at": "2021-11-28T01:38:01.532000Z",
"spacegroup": 56
},
{
"id": "mp-695670",
"created_at": "2022-09-04T14:47:19.591367Z",
"structure_string": "Na2 Ca6 Mg2 Fe2 Si8 O28\n1.0\n5.919454 0.000000 0.000000\n0.000000 10.128818 0.000000\n0.000000 0.000000 11.421943\nNa Ca Mg Fe Si O\n2 6 2 2 8 28\ndirect\n0.146342 0.487410 0.250000 Na\n0.146342 0.512590 0.750000 Na\n0.064539 0.195902 0.750000 Ca\n0.064539 0.804098 0.250000 Ca\n0.792312 0.189606 0.400602 Ca\n0.792312 0.189606 0.099398 Ca\n0.792312 0.810394 0.599398 Ca\n0.792312 0.810394 0.900602 Ca\n0.279964 0.000000 0.000000 Mg\n0.279964 0.000000 0.500000 Mg\n0.459524 0.500000 0.500000 Fe\n0.459524 0.500000 0.000000 Fe\n0.333372 0.216417 0.363024 Si\n0.333372 0.783583 0.636976 Si\n0.333372 0.783583 0.863024 Si\n0.333372 0.216417 0.136976 Si\n0.597484 0.684540 0.250000 Si\n0.602853 0.953611 0.250000 Si\n0.597484 0.315460 0.750000 Si\n0.602853 0.046389 0.750000 Si\n0.861211 0.368078 0.750000 O\n0.861211 0.631922 0.250000 O\n0.449155 0.050426 0.138542 O\n0.427629 0.598043 0.345901 O\n0.427629 0.598043 0.154099 O\n0.449155 0.949574 0.638542 O\n0.449155 0.050426 0.361458 O\n0.427629 0.401957 0.654099 O\n0.449155 0.949574 0.861458 O\n0.427629 0.401957 0.845901 O\n0.140833 0.253708 0.250000 O\n0.537832 0.753494 0.750000 O\n0.537832 0.246506 0.250000 O\n0.140833 0.746292 0.750000 O\n0.611384 0.174042 0.649349 O\n0.611384 0.825958 0.149349 O\n0.611384 0.174042 0.850651 O\n0.611384 0.825958 0.350651 O\n0.475491 0.677236 0.557480 O\n0.136610 0.831993 0.534029 O\n0.136610 0.831993 0.965971 O\n0.136610 0.168007 0.034029 O\n0.475491 0.677236 0.942520 O\n0.136610 0.168007 0.465971 O\n0.475491 0.322764 0.057480 O\n0.475491 0.322764 0.442520 O\n0.857514 0.020378 0.250000 O\n0.857514 0.979622 0.750000 O\n",
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},
{
"id": "mp-1226404",
"created_at": "2022-09-04T14:45:29.655028Z",
"structure_string": "Cu4 Si4 H72 C28 S12 I4\n1.0\n13.380489 0.000000 0.000000\n0.000000 9.791239 0.000000\n0.000000 2.759691 13.488168\nCu Si H C S I\n4 4 72 28 12 4\ndirect\n0.019379 0.555092 0.093779 Cu\n0.519379 0.444908 0.406221 Cu\n0.980621 0.444908 0.906221 Cu\n0.480621 0.555092 0.593779 Cu\n0.132191 0.815009 0.232429 Si\n0.632191 0.184991 0.267571 Si\n0.867809 0.184991 0.767571 Si\n0.367809 0.815009 0.732429 Si\n0.161689 0.056862 0.255408 H\n0.661689 0.943138 0.244592 H\n0.838311 0.943138 0.744592 H\n0.338311 0.056862 0.755408 H\n0.226232 0.025916 0.148927 H\n0.726232 0.974084 0.351073 H\n0.773768 0.974084 0.851073 H\n0.273768 0.025916 0.648927 H\n0.220192 0.342810 0.104087 H\n0.720192 0.657190 0.395913 H\n0.779808 0.657190 0.895913 H\n0.279808 0.342810 0.604087 H\n0.977873 0.946706 0.176901 H\n0.477873 0.053294 0.323099 H\n0.022127 0.053294 0.823099 H\n0.522127 0.946706 0.676901 H\n0.864831 0.843679 0.004066 H\n0.364831 0.156321 0.495934 H\n0.135169 0.156321 0.995934 H\n0.635169 0.843679 0.504066 H\n0.275044 0.957844 0.268514 H\n0.775044 0.042156 0.231486 H\n0.724956 0.042156 0.731486 H\n0.224956 0.957844 0.768514 H\n0.162901 0.697096 0.406174 H\n0.662901 0.302904 0.093826 H\n0.837099 0.302904 0.593826 H\n0.337099 0.697096 0.906174 H\n0.053473 0.689427 0.583442 H\n0.553473 0.310573 0.916558 H\n0.946527 0.310573 0.416558 H\n0.446527 0.689427 0.083442 H\n0.952311 0.807708 0.583741 H\n0.452311 0.192292 0.916259 H\n0.047689 0.192292 0.416259 H\n0.547689 0.807708 0.083741 H\n0.049133 0.638974 0.359377 H\n0.549133 0.361026 0.140623 H\n0.950867 0.361026 0.640623 H\n0.450867 0.638974 0.859377 H\n0.783815 0.708240 0.066476 H\n0.283815 0.291760 0.433524 H\n0.216185 0.291760 0.933524 H\n0.716185 0.708240 0.566476 H\n0.265223 0.508783 0.040199 H\n0.765223 0.491217 0.459801 H\n0.734777 0.491217 0.959801 H\n0.234777 0.508783 0.540199 H\n0.040702 0.894525 0.075243 H\n0.540702 0.105475 0.424757 H\n0.959298 0.105475 0.924757 H\n0.459298 0.894525 0.575243 H\n0.223298 0.741380 0.097474 H\n0.723298 0.258620 0.402526 H\n0.776702 0.258620 0.902526 H\n0.276702 0.741380 0.597474 H\n0.934767 0.655773 0.532236 H\n0.434767 0.344227 0.967764 H\n0.065233 0.344227 0.467764 H\n0.565233 0.655773 0.032236 H\n0.288268 0.685088 0.212789 H\n0.788268 0.314912 0.287211 H\n0.711732 0.314912 0.787211 H\n0.211732 0.685088 0.712789 H\n0.324704 0.420185 0.153773 H\n0.824704 0.579815 0.346227 H\n0.675296 0.579815 0.846227 H\n0.175296 0.420185 0.653773 H\n0.790839 0.869976 0.108344 H\n0.290839 0.130024 0.391656 H\n0.209161 0.130024 0.891656 H\n0.709161 0.869976 0.608344 H\n0.205520 0.979645 0.225648 C\n0.705520 0.020355 0.274352 C\n0.794480 0.020355 0.774352 C\n0.294480 0.979645 0.725648 C\n0.016495 0.859911 0.152833 C\n0.516495 0.140089 0.347167 C\n0.983505 0.140089 0.847167 C\n0.483505 0.859911 0.652833 C\n0.094088 0.731445 0.363735 C\n0.594088 0.268555 0.136265 C\n0.905912 0.268555 0.636265 C\n0.405912 0.731445 0.863735 C\n0.833093 0.794114 0.075946 C\n0.333093 0.205886 0.424054 C\n0.166907 0.205886 0.924054 C\n0.666907 0.794114 0.575946 C\n0.988285 0.737048 0.541443 C\n0.488285 0.262952 0.958557 C\n0.011715 0.262952 0.458557 C\n0.511715 0.737048 0.041443 C\n0.214593 0.692389 0.176526 C\n0.714593 0.307611 0.323474 C\n0.785407 0.307611 0.823474 C\n0.285407 0.692389 0.676526 C\n0.253985 0.441578 0.113332 C\n0.753985 0.558422 0.386668 C\n0.746015 0.558422 0.886668 C\n0.246015 0.441578 0.613332 C\n0.931062 0.715513 0.159480 S\n0.431062 0.284487 0.340520 S\n0.068938 0.284487 0.840520 S\n0.568938 0.715513 0.659480 S\n0.164046 0.519358 0.184374 S\n0.664046 0.480642 0.315626 S\n0.835954 0.480642 0.815626 S\n0.335954 0.519358 0.684374 S\n0.023251 0.847687 0.424460 S\n0.523251 0.152313 0.075540 S\n0.976749 0.152313 0.575540 S\n0.476749 0.847687 0.924460 S\n0.933533 0.314807 0.093578 I\n0.433533 0.685193 0.406422 I\n0.066467 0.685193 0.906422 I\n0.566467 0.314807 0.593578 I\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:47:59.539417Z",
"structure_string": "Li4 Mn3 Fe2 Sn1 P6 O24\n1.0\n8.591331 0.000000 0.000000\n3.894466 7.740066 0.000000\n3.909790 2.473226 7.371349\nLi Mn Fe Sn P O\n4 3 2 1 6 24\ndirect\n0.255218 0.646241 0.848413 Li\n0.706336 0.354124 0.151686 Li\n0.361114 0.148297 0.706923 Li\n0.147447 0.702838 0.361078 Li\n0.848628 0.850745 0.847028 Mn\n0.652405 0.650552 0.647867 Mn\n0.345739 0.342759 0.345539 Mn\n0.983538 0.996292 0.996214 Fe\n0.510127 0.500736 0.498063 Fe\n0.148249 0.148439 0.153403 Sn\n0.753784 0.055557 0.444904 P\n0.434219 0.749827 0.052401 P\n0.069326 0.450572 0.756882 P\n0.940635 0.559151 0.256387 P\n0.560010 0.252592 0.944066 P\n0.253125 0.943720 0.561855 P\n0.901228 0.499960 0.707608 O\n0.695370 0.902133 0.471217 O\n0.940700 0.739192 0.095180 O\n0.434646 0.695267 0.907886 O\n0.990865 0.395760 0.190490 O\n0.749171 0.568222 0.398028 O\n0.746445 0.101749 0.923277 O\n0.548936 0.409395 0.763234 O\n0.832581 0.016059 0.587202 O\n0.393237 0.749603 0.577169 O\n0.900725 0.091002 0.240565 O\n0.592441 0.817863 0.991987 O\n0.398771 0.179330 0.997641 O\n0.101560 0.925134 0.749164 O\n0.601329 0.247371 0.425684 O\n0.189833 0.991731 0.398181 O\n0.425970 0.597653 0.242716 O\n0.235015 0.902004 0.094656 O\n0.256114 0.425638 0.598524 O\n0.059053 0.587800 0.827381 O\n0.531735 0.318931 0.094003 O\n0.092552 0.246821 0.902580 O\n0.324798 0.091089 0.532378 O\n0.087028 0.524853 0.333540 O\n",
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"elements": [
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"P",
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],
"chemical_system": "Fe-Li-Mn-O-P-Sn",
"density": 3.363268469978409,
"density_atomic": 0.0816033339195102,
"volume": 490.1760513786627,
"volume_molar": 7.379772946458247,
"formula_full": "Li4 Mn3 Fe2 Sn1 P6 O24",
"formula_reduced": "Li4Mn3Fe2Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -305.63409883,
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"energy_uncorrected": -279.63009883,
"band_gap": 2.0245999999999995,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.037000Z",
"spacegroup": 1
},
{
"id": "mp-1177596",
"created_at": "2022-09-04T14:47:15.154922Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.103634 0.000000 0.000000\n0.000000 10.433356 0.000000\n0.000000 0.078001 14.306330\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750253 0.003440 0.666031 Li\n0.249619 0.002660 0.999982 Li\n0.750381 0.002660 0.999982 Li\n0.250644 0.002096 0.333405 Li\n0.749356 0.002096 0.333405 Li\n0.249747 0.003440 0.666031 Li\n0.248441 0.496852 0.499715 Li\n0.751559 0.496852 0.499715 Li\n0.249893 0.497523 0.167315 Li\n0.750107 0.497523 0.167315 Li\n0.251092 0.497932 0.833330 Li\n0.748908 0.497932 0.833330 Li\n0.500000 0.782192 0.492796 Mn\n0.500000 0.781619 0.826668 Mn\n0.000000 0.719721 0.659807 Mn\n0.000000 0.719275 0.993804 Mn\n0.500000 0.782550 0.159666 Fe\n0.000000 0.718618 0.325440 Fe\n0.500000 0.279502 0.009167 Fe\n0.500000 0.279708 0.343038 Fe\n0.500000 0.284786 0.681439 Co\n0.000000 0.223306 0.840776 Co\n0.000000 0.217931 0.505367 Co\n0.000000 0.217713 0.173819 Co\n0.000000 0.911477 0.805641 P\n0.000000 0.908467 0.140631 P\n0.000000 0.908790 0.470532 P\n0.500000 0.591624 0.305619 P\n0.500000 0.588600 0.639114 P\n0.500000 0.591150 0.972714 P\n0.000000 0.403746 0.360141 P\n0.000000 0.402557 0.027803 P\n0.000000 0.403054 0.693603 P\n0.500000 0.097528 0.860796 P\n0.500000 0.096332 0.194131 P\n0.500000 0.098633 0.527195 P\n0.500000 0.958323 0.236247 O\n0.500000 0.959975 0.569099 O\n0.500000 0.959326 0.902402 O\n0.000000 0.904179 0.577963 O\n0.000000 0.905719 0.913120 O\n0.000000 0.905441 0.247869 O\n0.202626 0.837525 0.096580 O\n0.797374 0.837525 0.096580 O\n0.201422 0.838207 0.425723 O\n0.798578 0.838207 0.425723 O\n0.201575 0.840847 0.760711 O\n0.798425 0.840847 0.760711 O\n0.701849 0.658248 0.593943 O\n0.298151 0.658248 0.593943 O\n0.702321 0.663295 0.261054 O\n0.297679 0.663295 0.261054 O\n0.702183 0.661082 0.927552 O\n0.297817 0.661082 0.927552 O\n0.500000 0.594246 0.412856 O\n0.500000 0.595410 0.080150 O\n0.500000 0.593180 0.746486 O\n0.000000 0.541947 0.400921 O\n0.000000 0.539791 0.069270 O\n0.000000 0.539951 0.736562 O\n0.500000 0.453161 0.265231 O\n0.500000 0.453231 0.931888 O\n0.500000 0.448887 0.600565 O\n0.000000 0.400505 0.252670 O\n0.000000 0.400465 0.920246 O\n0.000000 0.402035 0.586543 O\n0.201916 0.331427 0.072414 O\n0.201901 0.333156 0.405521 O\n0.200950 0.331146 0.738526 O\n0.799050 0.331146 0.738526 O\n0.798084 0.331427 0.072414 O\n0.798099 0.333156 0.405521 O\n0.704220 0.166670 0.904603 O\n0.295780 0.166670 0.904603 O\n0.703227 0.167376 0.237821 O\n0.706021 0.166304 0.569703 O\n0.296773 0.167376 0.237821 O\n0.293979 0.166304 0.569703 O\n0.500000 0.102194 0.752973 O\n0.500000 0.101056 0.418766 O\n0.500000 0.096760 0.086531 O\n0.000000 0.049917 0.765470 O\n0.000000 0.046429 0.098566 O\n0.000000 0.047416 0.430047 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4663804776920846,
"density_atomic": 0.09220161698972455,
"volume": 911.0469289205786,
"volume_molar": 6.531491482054094,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -586.5358756100001,
"energy_per_atom": -6.982569947738096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.31187561,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.407754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.615000Z",
"spacegroup": 6
},
{
"id": "mp-1234112",
"created_at": "2022-09-04T14:47:11.366307Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.825161 -0.237601 -4.714391\n-0.490954 12.875429 0.145056\n-0.679653 0.119608 13.322541\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.413195 0.806268 0.029931 K\n0.739679 0.343489 0.502647 K\n0.635608 0.178458 0.977704 K\n0.308421 0.681247 0.512053 K\n0.823769 0.996221 0.834916 Mg\n0.351067 0.974211 0.677088 Zn\n0.527087 0.427525 0.760443 Zn\n0.501073 0.080325 0.270952 Zn\n0.478886 0.565992 0.246236 Zn\n0.789792 0.261263 0.807370 H\n0.210865 0.763643 0.696084 H\n0.217717 0.718786 0.204748 H\n0.784002 0.241882 0.284147 H\n0.947430 0.340435 0.935777 H\n0.995752 0.813610 0.561752 H\n0.062894 0.647229 0.066777 H\n0.922373 0.184148 0.426681 H\n0.886878 0.140233 0.707862 H\n0.095847 0.652309 0.775790 H\n0.117997 0.849201 0.247130 H\n0.952870 0.350125 0.224806 H\n0.613263 0.122764 0.635695 H\n0.338705 0.611571 0.836231 H\n0.393701 0.841375 0.346218 H\n0.693518 0.379162 0.149126 H\n0.298716 0.394612 0.525727 Br\n0.826778 0.934519 0.026821 Br\n0.700260 0.599464 0.481707 Br\n0.269155 0.095921 0.026257 Br\n0.311796 0.410618 0.835947 Br\n0.886028 0.856877 0.737332 Br\n0.733259 0.596363 0.196639 Br\n0.323294 0.126194 0.357885 Br\n0.102123 0.142125 0.655578 Br\n0.758194 0.592367 0.835076 Br\n0.686518 0.917444 0.333565 Br\n0.263417 0.395676 0.171391 Br\n0.168117 0.805246 0.619367 O\n0.782469 0.310773 0.860221 O\n0.763776 0.200608 0.341112 O\n0.226398 0.675407 0.145914 O\n0.260007 0.676226 0.818008 O\n0.774543 0.135964 0.725686 O\n0.791520 0.319199 0.180536 O\n0.243467 0.801260 0.310128 O\n",
"nsites": 45,
"nelements": 6,
"elements": [
"K",
"Mg",
"Zn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.6824565987563904,
"density_atomic": 0.04704159816979466,
"volume": 956.6001528599093,
"volume_molar": 12.801735047910865,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -186.05284494,
"energy_per_atom": -4.1345076653333335,
"energy_above_hull": null,
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"energy_uncorrected": -174.14884494,
"band_gap": 2.1322,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:55.042000Z",
"spacegroup": 1
},
{
"id": "mp-771003",
"created_at": "2022-09-04T14:47:11.509466Z",
"structure_string": "Na2 Li4 Mn2 P2 C2 O14\n1.0\n8.727476 0.440413 0.223577\n0.341232 6.777962 -0.032508\n0.114944 -0.022460 5.105617\nNa Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.243303 0.515652 0.253067 Na\n0.756641 0.484422 0.746913 Na\n0.090018 0.186347 0.744202 Li\n0.290267 0.057588 0.233534 Li\n0.709713 0.942415 0.766457 Li\n0.909953 0.813646 0.255854 Li\n0.352267 0.768903 0.780045 Mn\n0.648044 0.231268 0.219592 Mn\n0.414420 0.250510 0.720062 P\n0.585541 0.749434 0.279903 P\n0.036973 0.767459 0.724211 C\n0.963021 0.232558 0.275986 C\n0.100981 0.239309 0.357516 O\n0.066116 0.762543 0.970199 O\n0.149361 0.782674 0.549330 O\n0.308067 0.094562 0.831422 O\n0.337138 0.456204 0.806223 O\n0.426570 0.232125 0.414072 O\n0.419391 0.787911 0.181333 O\n0.580589 0.212033 0.818675 O\n0.573488 0.767800 0.585896 O\n0.662854 0.543752 0.193774 O\n0.691870 0.905254 0.168537 O\n0.850623 0.217364 0.450798 O\n0.933843 0.237470 0.029840 O\n0.898949 0.760796 0.642560 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.722329672016196,
"density_atomic": 0.08635893530497013,
"volume": 301.06901976249407,
"volume_molar": 6.9733846749421575,
"formula_full": "Na2 Li4 Mn2 P2 C2 O14",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -189.77375702,
"energy_per_atom": -7.298990654615385,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:56.563000Z",
"spacegroup": 2
}
]
}