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{
"id": "mp-1173822",
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"structure_string": "Na6 Mg8 Cr2 Si16 O44 F4\n1.0\n10.532215 0.957250 1.758937\n0.704736 8.582749 4.783235\n-0.570596 -0.020854 10.249143\nNa Mg Cr Si O F\n6 8 2 16 44 4\ndirect\n0.000067 0.499811 0.999487 Na\n0.252243 0.276138 0.450808 Na\n0.247757 0.723862 0.549192 Na\n0.499933 0.500189 0.000513 Na\n0.747846 0.273406 0.450547 Na\n0.752154 0.726594 0.549453 Na\n0.999971 0.999406 0.001124 Mg\n0.251987 0.089252 0.820740 Mg\n0.248013 0.910748 0.179260 Mg\n0.500029 0.000594 0.998876 Mg\n0.499934 0.180723 0.638995 Mg\n0.747826 0.090474 0.820638 Mg\n0.752174 0.909526 0.179362 Mg\n0.000066 0.819277 0.361005 Mg\n0.999949 0.178387 0.643639 Cr\n0.500051 0.821613 0.356361 Cr\n0.101562 0.117938 0.341774 Si\n0.102174 0.459525 0.657176 Si\n0.143831 0.634004 0.169345 Si\n0.143541 0.802682 0.828125 Si\n0.356459 0.197318 0.171875 Si\n0.356169 0.365996 0.830655 Si\n0.397826 0.540475 0.342824 Si\n0.398438 0.882062 0.658226 Si\n0.602409 0.115878 0.343777 Si\n0.601210 0.459964 0.658620 Si\n0.643866 0.631020 0.171061 Si\n0.643757 0.804127 0.829817 Si\n0.856243 0.195873 0.170183 Si\n0.856134 0.368980 0.828939 Si\n0.898790 0.540036 0.341380 Si\n0.897591 0.884122 0.656223 Si\n0.035719 0.524217 0.249105 O\n0.098016 0.116461 0.500215 O\n0.034613 0.775113 0.748498 O\n0.101215 0.608631 0.499010 O\n0.131991 0.283754 0.665952 O\n0.106823 0.804032 0.166561 O\n0.148512 0.655917 0.998630 O\n0.214995 0.221936 0.244097 O\n0.136748 0.952468 0.335516 O\n0.104119 0.974720 0.825834 O\n0.213940 0.460435 0.759578 O\n0.286060 0.539565 0.240422 O\n0.351488 0.344083 0.001370 O\n0.395881 0.025280 0.174166 O\n0.363252 0.047532 0.664484 O\n0.285005 0.778064 0.755903 O\n0.393177 0.195968 0.833439 O\n0.368009 0.716246 0.334048 O\n0.398785 0.391369 0.500990 O\n0.465387 0.224887 0.251502 O\n0.401984 0.883539 0.499785 O\n0.464281 0.475783 0.750895 O\n0.534584 0.524322 0.250037 O\n0.601797 0.107177 0.501870 O\n0.535542 0.774115 0.750038 O\n0.597422 0.616551 0.500245 O\n0.636648 0.288387 0.664631 O\n0.604466 0.800421 0.173909 O\n0.649035 0.655079 0.000378 O\n0.714057 0.219121 0.241359 O\n0.632078 0.949003 0.334663 O\n0.606704 0.971073 0.833280 O\n0.714984 0.466311 0.756003 O\n0.785016 0.533689 0.243997 O\n0.850965 0.344921 0.999622 O\n0.893296 0.028927 0.166720 O\n0.867922 0.050997 0.665337 O\n0.785943 0.780879 0.758641 O\n0.895534 0.199579 0.826091 O\n0.863352 0.711613 0.335369 O\n0.902578 0.383449 0.499755 O\n0.964458 0.225885 0.249962 O\n0.898203 0.892823 0.498130 O\n0.965416 0.475678 0.749963 O\n0.147153 0.102557 0.999191 F\n0.352847 0.897443 0.000809 F\n0.647130 0.101519 0.001493 F\n0.852870 0.898481 0.998507 F\n",
"nsites": 80,
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"elements": [
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"Mg",
"Cr",
"Si",
"O",
"F"
],
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"density": 2.985116545100285,
"density_atomic": 0.08633836568252319,
"volume": 926.5869161129348,
"volume_molar": 6.975046044008007,
"formula_full": "Na6 Mg8 Cr2 Si16 O44 F4",
"formula_reduced": "Na3Mg4CrSi8(O11F)2",
"formula_anonymous": "AB2C3D4E8F22",
"energy": -603.5534270999999,
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"updated_at": "2021-11-28T01:37:51.926000Z",
"spacegroup": 15
},
{
"id": "mp-693605",
"created_at": "2022-09-04T14:40:23.153605Z",
"structure_string": "Na6 Mg8 Cr2 Si16 O44 F4\n1.0\n-8.149765 0.000000 0.000000\n3.841274 7.788687 0.000000\n-0.951963 -3.196929 -15.076796\nNa Mg Cr Si O F\n6 8 2 16 44 4\ndirect\n0.872051 0.244947 0.276207 Na\n0.374893 0.052960 0.474394 Na\n0.625107 0.947040 0.525606 Na\n0.127949 0.755053 0.723793 Na\n0.465119 0.827639 0.037136 Na\n0.534881 0.172361 0.962864 Na\n0.963534 0.611355 0.081161 Mg\n0.027698 0.715858 0.476123 Mg\n0.972302 0.284142 0.523877 Mg\n0.036466 0.388645 0.918839 Mg\n0.445916 0.505648 0.768648 Mg\n0.280458 0.360496 0.087257 Mg\n0.719542 0.639504 0.912743 Mg\n0.554084 0.494352 0.231352 Mg\n0.523973 0.857148 0.249982 Cr\n0.476027 0.142852 0.750018 Cr\n0.291030 0.072043 0.173576 Si\n0.858914 0.885916 0.107080 Si\n0.078736 0.014829 0.640276 Si\n0.690581 0.692360 0.628585 Si\n0.309419 0.307640 0.371415 Si\n0.921264 0.985171 0.359724 Si\n0.141086 0.114084 0.892920 Si\n0.708970 0.927957 0.826424 Si\n0.316197 0.567798 0.542971 Si\n0.673961 0.355376 0.642163 Si\n0.926989 0.627040 0.308888 Si\n0.811325 0.244173 0.104432 Si\n0.188675 0.755827 0.895568 Si\n0.073011 0.372960 0.691112 Si\n0.326039 0.644624 0.357837 Si\n0.683803 0.432202 0.457029 Si\n0.485943 0.283122 0.414532 O\n0.848912 0.074358 0.443855 O\n0.374534 0.611393 0.245288 O\n0.144984 0.094071 0.357579 O\n0.527119 0.140159 0.624267 O\n0.846337 0.578594 0.209539 O\n0.242540 0.364677 0.486121 O\n0.757200 0.347903 0.524048 O\n0.547443 0.466907 0.625324 O\n0.371359 0.933047 0.183315 O\n0.185005 0.534060 0.632813 O\n0.814995 0.465940 0.367187 O\n0.757460 0.635323 0.513879 O\n0.628641 0.066953 0.816685 O\n0.452557 0.533093 0.374676 O\n0.242800 0.652097 0.475952 O\n0.153663 0.421406 0.790461 O\n0.472881 0.859841 0.375733 O\n0.855016 0.905929 0.642421 O\n0.625466 0.388607 0.754712 O\n0.151088 0.925642 0.556145 O\n0.514057 0.716878 0.585468 O\n0.636952 0.744319 0.744283 O\n0.380299 0.248152 0.870875 O\n0.202721 0.040422 0.728692 O\n0.156078 0.654347 0.981649 O\n0.554506 0.554416 0.105958 O\n0.866660 0.323654 0.662070 O\n0.356188 0.171155 0.089893 O\n0.861304 0.735572 0.024863 O\n0.832866 0.049445 0.086119 O\n0.109536 0.212711 0.630448 O\n0.058451 0.946841 0.159499 O\n0.941549 0.053159 0.840501 O\n0.643812 0.828845 0.910107 O\n0.890464 0.787289 0.369552 O\n0.167134 0.950555 0.913881 O\n0.138696 0.264428 0.975137 O\n0.133340 0.676346 0.337930 O\n0.445494 0.445584 0.894042 O\n0.843922 0.345653 0.018351 O\n0.797279 0.959578 0.271308 O\n0.619701 0.751848 0.129125 O\n0.363048 0.255681 0.255717 O\n0.137751 0.375964 0.337963 F\n0.862249 0.624036 0.662037 F\n0.943519 0.623784 0.854496 F\n0.056481 0.376216 0.145504 F\n",
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"elements": [
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"chemical_system": "Cr-F-Mg-Na-O-Si",
"density": 2.8902077354915363,
"density_atomic": 0.0835933232740641,
"volume": 957.0142311212674,
"volume_molar": 7.204093011419306,
"formula_full": "Na6 Mg8 Cr2 Si16 O44 F4",
"formula_reduced": "Na3Mg4CrSi8(O11F)2",
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"energy": -558.9931853100001,
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"updated_at": "2021-11-28T01:34:51.342000Z",
"spacegroup": 2
},
{
"id": "mp-1198429",
"created_at": "2022-09-04T14:41:33.203731Z",
"structure_string": "Na12 Mg6 B18 P12 H6 O76\n1.0\n5.933252 -10.276694 0.000000\n5.933252 10.276694 0.000000\n0.000000 0.000000 12.207213\nNa Mg B P H O\n12 6 18 12 6 76\ndirect\n0.287167 0.018185 0.822736 Na\n0.981815 0.268982 0.822736 Na\n0.731018 0.712833 0.822736 Na\n0.712833 0.981815 0.322736 Na\n0.018185 0.731018 0.322736 Na\n0.268982 0.287167 0.322736 Na\n0.666667 0.333333 0.176252 Na\n0.333333 0.666667 0.676252 Na\n0.333333 0.666667 0.163776 Na\n0.666667 0.333333 0.663776 Na\n0.000000 0.000000 0.078564 Na\n0.000000 0.000000 0.578564 Na\n0.499621 0.495665 0.077195 Mg\n0.504335 0.003956 0.077195 Mg\n0.996044 0.500379 0.077195 Mg\n0.500379 0.504335 0.577195 Mg\n0.495665 0.996044 0.577195 Mg\n0.003956 0.499621 0.577195 Mg\n0.296453 0.043681 0.225666 B\n0.956319 0.252772 0.225666 B\n0.747228 0.703547 0.225666 B\n0.703547 0.956319 0.725666 B\n0.043681 0.747228 0.725666 B\n0.252772 0.296453 0.725666 B\n0.407370 0.494574 0.829535 B\n0.505426 0.912796 0.829535 B\n0.087204 0.592630 0.829535 B\n0.592630 0.505426 0.329535 B\n0.494574 0.087204 0.329535 B\n0.912796 0.407370 0.329535 B\n0.039088 0.747632 0.927665 B\n0.252368 0.291456 0.927665 B\n0.708544 0.960912 0.927665 B\n0.960912 0.252368 0.427665 B\n0.747632 0.708544 0.427665 B\n0.291456 0.039088 0.427665 B\n0.803953 0.617774 0.037346 P\n0.382226 0.186179 0.037346 P\n0.813821 0.196047 0.037346 P\n0.196047 0.382226 0.537346 P\n0.617774 0.813821 0.537346 P\n0.186179 0.803953 0.537346 P\n0.188379 0.808042 0.112705 P\n0.191958 0.380338 0.112705 P\n0.619662 0.811621 0.112705 P\n0.811621 0.191958 0.612706 P\n0.808042 0.619662 0.612706 P\n0.380338 0.188379 0.612706 P\n0.337554 0.836839 0.907748 H\n0.163161 0.500715 0.907748 H\n0.499285 0.662446 0.907748 H\n0.662446 0.163161 0.407748 H\n0.836839 0.499285 0.407748 H\n0.500715 0.337554 0.407748 H\n0.834940 0.717953 0.134829 O\n0.282047 0.116986 0.134829 O\n0.883014 0.165060 0.134829 O\n0.165060 0.282047 0.634829 O\n0.717953 0.883014 0.634829 O\n0.116986 0.834940 0.634829 O\n0.669008 0.573107 0.990964 O\n0.426893 0.095901 0.990964 O\n0.904099 0.330992 0.990964 O\n0.330992 0.426893 0.490964 O\n0.573107 0.904099 0.490964 O\n0.095901 0.669008 0.490964 O\n0.899840 0.704364 0.943986 O\n0.295636 0.195476 0.943986 O\n0.804524 0.100160 0.943986 O\n0.100160 0.295636 0.443986 O\n0.704364 0.804524 0.443986 O\n0.195476 0.899840 0.443986 O\n0.202744 0.902246 0.208661 O\n0.097754 0.300498 0.208661 O\n0.699502 0.797256 0.208661 O\n0.797256 0.097754 0.708661 O\n0.902246 0.699502 0.708661 O\n0.300498 0.202744 0.708661 O\n0.830279 0.511231 0.075400 O\n0.488769 0.319048 0.075400 O\n0.680952 0.169721 0.075400 O\n0.169721 0.488769 0.575400 O\n0.511231 0.680952 0.575400 O\n0.319048 0.830279 0.575400 O\n0.105751 0.671790 0.161080 O\n0.328210 0.433961 0.161080 O\n0.566039 0.894249 0.161080 O\n0.894249 0.328210 0.661080 O\n0.671790 0.566039 0.661080 O\n0.433961 0.105751 0.661080 O\n0.320438 0.834007 0.069524 O\n0.165993 0.486431 0.069524 O\n0.513569 0.679562 0.069524 O\n0.679562 0.165993 0.569524 O\n0.834007 0.513569 0.569524 O\n0.486431 0.320438 0.569524 O\n0.629964 0.565406 0.228375 O\n0.434594 0.064557 0.228375 O\n0.935443 0.370036 0.228375 O\n0.370036 0.434594 0.728375 O\n0.565406 0.935443 0.728375 O\n0.064557 0.629964 0.728375 O\n0.084990 0.818458 0.826689 O\n0.181542 0.266532 0.826689 O\n0.733468 0.915010 0.826689 O\n0.915010 0.181542 0.326689 O\n0.818458 0.733468 0.326689 O\n0.266532 0.084990 0.326689 O\n0.368648 0.427375 0.927204 O\n0.572625 0.941272 0.927204 O\n0.058728 0.631352 0.927204 O\n0.631352 0.572625 0.427204 O\n0.427375 0.058728 0.427204 O\n0.941272 0.368648 0.427204 O\n0.371027 0.856627 0.831848 O\n0.143373 0.514399 0.831848 O\n0.485601 0.628973 0.831848 O\n0.628973 0.143373 0.331848 O\n0.856627 0.485601 0.331848 O\n0.514399 0.371027 0.331848 O\n0.113525 0.836412 0.019694 O\n0.163588 0.277113 0.019694 O\n0.722887 0.886475 0.019694 O\n0.886475 0.163588 0.519694 O\n0.836412 0.722887 0.519694 O\n0.277113 0.113525 0.519694 O\n0.333333 0.666667 0.364429 O\n0.666667 0.333333 0.864429 O\n0.000000 0.000000 0.289883 O\n0.000000 0.000000 0.789883 O\n",
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"formula_full": "Na12 Mg6 B18 P12 H6 O76",
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},
{
"id": "mp-1094103",
"created_at": "2022-09-04T14:42:21.648493Z",
"structure_string": "Na1 Mg1 Al3 Si8 H4 O24\n1.0\n5.284722 0.000000 0.000000\n-0.002302 9.064390 0.000000\n-0.035583 -0.002091 10.006114\nNa Mg Al Si H O\n1 1 3 8 4 24\ndirect\n0.410190 0.963154 0.502055 Na\n0.501812 0.837186 0.969845 Mg\n0.002036 0.667981 0.971709 Al\n0.500947 0.165391 0.969728 Al\n0.002535 0.338340 0.972382 Al\n0.301538 0.668899 0.698634 Si\n0.797980 0.170972 0.698865 Si\n0.699525 0.669355 0.243573 Si\n0.200554 0.170399 0.241267 Si\n0.700502 0.327911 0.242330 Si\n0.189948 0.824626 0.240932 Si\n0.298030 0.328747 0.699716 Si\n0.812375 0.826262 0.698316 Si\n0.178198 0.014202 0.867940 H\n0.820291 0.014320 0.072444 H\n0.692579 0.500081 0.857307 H\n0.314827 0.500484 0.086507 H\n0.362250 0.016340 0.862097 O\n0.636098 0.015779 0.074494 O\n0.044057 0.253183 0.635970 O\n0.301911 0.314213 0.863782 O\n0.548285 0.757702 0.636061 O\n0.826547 0.809000 0.858342 O\n0.956982 0.254410 0.304709 O\n0.700595 0.313215 0.077688 O\n0.453112 0.758448 0.305301 O\n0.176707 0.809419 0.080547 O\n0.950095 0.744198 0.313084 O\n0.708835 0.683386 0.081929 O\n0.459816 0.237848 0.305434 O\n0.198296 0.191475 0.077991 O\n0.058813 0.751119 0.626362 O\n0.293790 0.682877 0.859448 O\n0.537324 0.238076 0.635136 O\n0.802308 0.191636 0.861771 O\n0.320257 0.498345 0.649641 O\n0.805027 0.999178 0.645256 O\n0.675323 0.497933 0.291002 O\n0.188584 0.998200 0.293249 O\n0.875086 0.499396 0.871175 O\n0.132298 0.499769 0.072146 O\n",
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"formula_full": "Na1 Mg1 Al3 Si8 H4 O24",
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{
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{
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"id": "mp-849337",
"created_at": "2022-09-04T14:44:30.367787Z",
"structure_string": "Na1 Li3 Ti2 Fe2 P6 O24\n1.0\n7.895100 -4.237351 0.000000\n7.895100 4.237351 0.000000\n5.620886 0.000000 6.978064\nNa Li Ti Fe P O\n1 3 2 2 6 24\ndirect\n0.495506 0.495506 0.495506 Na\n0.261489 0.922424 0.674611 Li\n0.674611 0.261489 0.922424 Li\n0.922424 0.674611 0.261489 Li\n0.853260 0.853260 0.853260 Ti\n0.142635 0.142635 0.142635 Ti\n0.353937 0.353937 0.353937 Fe\n0.652462 0.652462 0.652462 Fe\n0.248756 0.535888 0.967958 P\n0.042774 0.749671 0.460061 P\n0.460061 0.042774 0.749671 P\n0.535888 0.967958 0.248756 P\n0.967958 0.248756 0.535888 P\n0.749671 0.460061 0.042774 P\n0.469689 0.863088 0.752780 O\n0.752780 0.469689 0.863088 O\n0.194985 0.381751 0.000983 O\n0.115269 0.740488 0.877543 O\n0.266824 0.110190 0.900777 O\n0.863088 0.752780 0.469689 O\n0.993638 0.805126 0.622895 O\n0.458695 0.507997 0.823047 O\n0.201398 0.550927 0.479991 O\n0.622895 0.993638 0.805126 O\n0.110190 0.900777 0.266824 O\n0.479991 0.201398 0.550927 O\n0.507997 0.823047 0.458695 O\n0.877543 0.115269 0.740488 O\n0.381751 0.000983 0.194985 O\n0.823047 0.458695 0.507997 O\n0.550927 0.479991 0.201398 O\n0.000983 0.194985 0.381751 O\n0.162456 0.213358 0.528059 O\n0.740488 0.877543 0.115269 O\n0.900777 0.266824 0.110190 O\n0.805126 0.622895 0.993638 O\n0.213358 0.528059 0.162456 O\n0.528059 0.162456 0.213358 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Na-O-P-Ti",
"density": 2.9201797611647256,
"density_atomic": 0.08138916206873556,
"volume": 466.8926308383403,
"volume_molar": 7.3991924808294804,
"formula_full": "Na1 Li3 Ti2 Fe2 P6 O24",
"formula_reduced": "NaLi3Ti2Fe2(PO4)6",
"formula_anonymous": "AB2C2D3E6F24",
"energy": -295.11910956,
"energy_per_atom": -7.766292356842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.11910956,
"band_gap": 2.4483,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9988096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.307000Z",
"spacegroup": 146
}
]
}