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{
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{
"id": "mp-542558",
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"structure_string": "K4 U4 Cr4 O24\n1.0\n8.416848 0.000000 0.000000\n0.000000 6.851061 0.000000\n0.000000 2.496493 10.247844\nK U Cr O\n4 4 4 24\ndirect\n0.264036 0.036558 0.149497 K\n0.764036 0.963442 0.350503 K\n0.735964 0.963442 0.850503 K\n0.235964 0.036558 0.649497 K\n0.978938 0.513711 0.177302 U\n0.478938 0.486289 0.322698 U\n0.021062 0.486289 0.822698 U\n0.521062 0.513711 0.677302 U\n0.643074 0.383400 0.052785 Cr\n0.143074 0.616600 0.447215 Cr\n0.356926 0.616600 0.947215 Cr\n0.856926 0.383400 0.552785 Cr\n0.562536 0.545673 0.895394 O\n0.062536 0.454327 0.604606 O\n0.437464 0.454327 0.104606 O\n0.937464 0.545673 0.395394 O\n0.709284 0.418413 0.212819 O\n0.209284 0.581587 0.287181 O\n0.290716 0.581587 0.787181 O\n0.790716 0.418413 0.712819 O\n0.019720 0.242676 0.233379 O\n0.519720 0.757324 0.266621 O\n0.980280 0.757324 0.766621 O\n0.480280 0.242676 0.733379 O\n0.843468 0.470274 0.992050 O\n0.343468 0.529726 0.507950 O\n0.156532 0.529726 0.007950 O\n0.656532 0.470274 0.492050 O\n0.937255 0.784659 0.126952 O\n0.437255 0.215341 0.373048 O\n0.062745 0.215341 0.873048 O\n0.562745 0.784659 0.626952 O\n0.633787 0.147077 0.056802 O\n0.133787 0.852923 0.443198 O\n0.366213 0.852923 0.943198 O\n0.866213 0.147077 0.556802 O\n",
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{
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"structure_string": "Na6 Ca3 Mn1 C6 O18 F2\n1.0\n7.096526 0.000000 0.000000\n1.536844 7.916723 0.000000\n0.773385 3.941684 7.996755\nNa Ca Mn C O F\n6 3 1 6 18 2\ndirect\n0.516831 0.407076 0.344479 Na\n0.680140 0.055133 0.770949 Na\n0.183223 0.046840 0.783876 Na\n0.018342 0.752237 0.652607 Na\n0.681103 0.831612 0.218307 Na\n0.181144 0.828440 0.228922 Na\n0.030172 0.368657 0.381055 Ca\n0.845038 0.297757 0.020177 Ca\n0.346733 0.320580 0.976399 Ca\n0.534934 0.749060 0.622292 Mn\n0.994765 0.674777 0.006439 C\n0.804509 0.053179 0.390381 C\n0.307986 0.059775 0.388085 C\n0.496599 0.678845 0.987287 C\n0.799065 0.449102 0.617147 C\n0.313279 0.451365 0.609943 C\n0.974060 0.667900 0.155145 O\n0.466715 0.716651 0.113279 O\n0.228643 0.524083 0.466091 O\n0.900808 0.284511 0.654285 O\n0.388780 0.276128 0.683112 O\n0.545624 0.504022 0.010797 O\n0.803087 0.236538 0.312869 O\n0.968191 0.832184 0.874620 O\n0.304983 0.232471 0.272973 O\n0.719717 0.981061 0.534705 O\n0.204518 0.030828 0.521527 O\n0.477728 0.813877 0.834170 O\n0.890696 0.951419 0.320037 O\n0.412767 0.919427 0.369239 O\n0.043596 0.515123 0.994064 O\n0.785900 0.522806 0.722744 O\n0.319917 0.557859 0.686297 O\n0.710226 0.544858 0.475079 O\n0.136165 0.131367 0.002035 F\n0.635240 0.132010 0.998585 F\n",
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"formula_full": "Na6 Ca3 Mn1 C6 O18 F2",
"formula_reduced": "Na6Ca3MnC6(O9F)2",
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"energy": -258.77798847,
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{
"id": "mp-1234623",
"created_at": "2022-09-04T14:46:23.691319Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.066785 5.302261 6.753639\n3.007612 5.225943 -6.719169\n-6.017689 0.013195 -6.710210\nMg Ag Pb O\n1 14 6 18\ndirect\n0.737919 0.583369 0.924018 Mg\n0.832324 0.160744 0.647262 Ag\n0.175348 0.306686 0.843214 Ag\n0.652167 0.864756 0.828613 Ag\n0.495344 0.012648 0.488650 Ag\n0.068625 0.912037 0.922357 Ag\n0.250299 0.749563 0.731855 Ag\n0.423387 0.598057 0.595568 Ag\n0.588689 0.407117 0.415213 Ag\n0.734603 0.256486 0.246191 Ag\n0.932261 0.081495 0.088154 Ag\n0.023649 0.503886 0.495470 Ag\n0.837705 0.678270 0.198969 Ag\n0.170531 0.846573 0.329587 Ag\n0.467375 0.475487 0.030609 Ag\n0.495460 0.167690 0.838031 Pb\n0.881634 0.453236 0.795845 Pb\n0.169527 0.168541 0.493346 Pb\n0.829732 0.837448 0.502986 Pb\n0.163172 0.503471 0.171310 Pb\n0.494005 0.841271 0.168711 Pb\n0.757411 0.183136 0.839230 O\n0.539850 0.434267 0.839655 O\n0.902976 0.111330 0.471569 O\n0.225531 0.133745 0.767110 O\n0.826938 0.784864 0.775797 O\n0.462952 0.894679 0.897262 O\n0.150966 0.505797 0.905761 O\n0.436348 0.187535 0.561980 O\n0.830501 0.568139 0.523417 O\n0.523247 0.106172 0.102380 O\n0.202704 0.439927 0.446205 O\n0.895817 0.503040 0.121548 O\n0.557584 0.826053 0.437955 O\n0.136449 0.239279 0.227899 O\n0.760219 0.861759 0.229646 O\n0.432373 0.568252 0.202951 O\n0.104109 0.900674 0.511427 O\n0.225407 0.775955 0.151096 O\n",
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"O"
],
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"volume": 641.3283331410864,
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"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
"formula_anonymous": "AB6C14D18",
"energy": -184.74206395,
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"updated_at": "2021-11-28T01:37:31.986000Z",
"spacegroup": 1
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{
"id": "mp-1022132",
"created_at": "2022-09-04T14:46:23.692261Z",
"structure_string": "Mg12 Fe2 Sb2\n1.0\n4.848796 0.000000 0.000000\n0.000000 6.267211 0.000000\n0.000000 0.000000 10.528630\nMg Fe Sb\n12 2 2\ndirect\n0.000000 0.742207 0.581626 Mg\n0.000000 0.257793 0.581626 Mg\n0.000000 0.000000 0.336067 Mg\n0.500000 0.736299 0.411838 Mg\n0.500000 0.263701 0.411838 Mg\n0.500000 0.000000 0.169530 Mg\n0.000000 0.242207 0.081626 Mg\n0.000000 0.757793 0.081626 Mg\n0.000000 0.500000 0.836067 Mg\n0.500000 0.236299 0.911838 Mg\n0.500000 0.763701 0.911838 Mg\n0.500000 0.500000 0.669530 Mg\n0.000000 0.000000 0.831638 Fe\n0.000000 0.500000 0.331638 Fe\n0.500000 0.000000 0.675838 Sb\n0.500000 0.500000 0.175838 Sb\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.3572680285478893,
"density_atomic": 0.0500080464858781,
"volume": 319.94851077652635,
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"formula_full": "Mg12 Fe2 Sb2",
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{
"id": "mp-555172",
"created_at": "2022-09-04T14:46:23.695177Z",
"structure_string": "K6 Nd6 P8 S32\n1.0\n5.930213 8.189746 0.000000\n-5.930213 8.189746 0.000000\n0.000000 0.213117 15.034485\nK Nd P S\n6 6 8 32\ndirect\n0.970839 0.608305 0.337698 K\n0.000000 0.000000 0.000000 K\n0.608305 0.970839 0.837698 K\n0.029161 0.391695 0.662302 K\n0.391695 0.029161 0.162302 K\n0.000000 0.000000 0.500000 K\n0.748705 0.251295 0.250000 Nd\n0.251295 0.748705 0.750000 Nd\n0.512695 0.748057 0.487810 Nd\n0.487305 0.251943 0.512190 Nd\n0.251943 0.487305 0.012190 Nd\n0.748057 0.512695 0.987810 Nd\n0.037126 0.332073 0.139585 P\n0.765482 0.397262 0.475564 P\n0.332073 0.037126 0.639585 P\n0.962874 0.667927 0.860415 P\n0.234518 0.602738 0.524436 P\n0.602738 0.234518 0.024436 P\n0.667927 0.962874 0.360415 P\n0.397262 0.765482 0.975564 P\n0.453727 0.585796 0.897908 S\n0.600338 0.807317 0.312978 S\n0.254641 0.728491 0.420446 S\n0.209201 0.423937 0.476322 S\n0.414204 0.546273 0.602092 S\n0.295303 0.925135 0.893279 S\n0.155617 0.525723 0.828675 S\n0.052741 0.319400 0.003141 S\n0.844383 0.474277 0.171325 S\n0.474277 0.844383 0.671325 S\n0.807317 0.600338 0.812978 S\n0.040918 0.144881 0.193880 S\n0.959082 0.855119 0.806120 S\n0.680600 0.947259 0.496859 S\n0.525723 0.155617 0.328675 S\n0.790799 0.576063 0.523678 S\n0.546273 0.414204 0.102092 S\n0.423937 0.209201 0.976322 S\n0.074865 0.704697 0.606721 S\n0.192683 0.399662 0.187022 S\n0.947259 0.680599 0.996859 S\n0.704697 0.074865 0.106721 S\n0.925135 0.295303 0.393279 S\n0.144881 0.040918 0.693880 S\n0.745359 0.271509 0.579554 S\n0.585796 0.453727 0.397908 S\n0.399662 0.192683 0.687022 S\n0.271509 0.745359 0.079554 S\n0.728491 0.254641 0.920446 S\n0.319400 0.052741 0.503141 S\n0.855119 0.959082 0.306120 S\n0.576063 0.790799 0.023678 S\n",
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{
"id": "mp-753140",
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"structure_string": "Li3 Ti2 Fe2 O8\n1.0\n3.022311 -3.012153 4.196971\n-2.952613 3.093659 4.206991\n-2.989935 -2.921059 4.251260\nLi Ti Fe O\n3 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.231205 0.773297 0.485032 O\n0.775519 0.778119 0.968590 O\n0.232810 0.764080 0.009220 O\n0.220647 0.224299 0.526585 O\n0.779353 0.775701 0.473415 O\n0.767190 0.235920 0.990780 O\n0.224481 0.221881 0.031410 O\n0.768795 0.226703 0.514968 O\n",
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"formula_full": "Li3 Ti2 Fe2 O8",
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"spacegroup": 12
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{
"id": "mp-1190829",
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"structure_string": "Sm1 Fe3 B4 O12\n1.0\n5.136416 2.965511 2.190811\n-5.136416 2.965511 2.190811\n0.000000 -5.931023 2.190811\nSm Fe B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.420310 0.000000 0.579690 Fe\n0.579690 0.420310 0.000000 Fe\n0.000000 0.579690 0.420310 Fe\n0.500000 0.500000 0.500000 B\n0.682481 0.000000 0.317519 B\n0.317519 0.682481 0.000000 B\n0.000000 0.317519 0.682481 B\n0.634639 0.500000 0.365361 O\n0.365361 0.634639 0.500000 O\n0.500000 0.365361 0.634639 O\n0.917267 0.500000 0.082733 O\n0.082733 0.917267 0.500000 O\n0.500000 0.082733 0.917267 O\n0.779261 0.082457 0.611147 O\n0.611147 0.779261 0.082457 O\n0.082457 0.611147 0.779261 O\n0.388853 0.917543 0.220739 O\n0.917543 0.220739 0.388853 O\n0.220739 0.388853 0.917543 O\n",
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{
"id": "mp-753313",
"created_at": "2022-09-04T14:46:23.729737Z",
"structure_string": "Li4 Mn2 P4 O16\n1.0\n7.822993 0.000000 0.000000\n0.000000 5.037946 0.000000\n0.000000 4.498099 7.546735\nLi Mn P O\n4 2 4 16\ndirect\n0.636019 0.499898 0.905646 Li\n0.136019 0.500102 0.594354 Li\n0.863981 0.499898 0.405646 Li\n0.363981 0.500102 0.094354 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.811084 0.162035 0.800556 P\n0.311084 0.837965 0.699444 P\n0.688916 0.162035 0.300556 P\n0.188916 0.837965 0.199444 P\n0.859001 0.240974 0.946814 O\n0.806933 0.799891 0.900422 O\n0.432458 0.710867 0.851880 O\n0.125143 0.704114 0.756122 O\n0.625143 0.295886 0.743878 O\n0.932458 0.289133 0.648120 O\n0.306933 0.200109 0.599578 O\n0.359001 0.759026 0.553186 O\n0.640999 0.240974 0.446814 O\n0.693067 0.799891 0.400422 O\n0.067542 0.710867 0.351880 O\n0.374857 0.704114 0.256122 O\n0.874857 0.295886 0.243878 O\n0.567542 0.289133 0.148120 O\n0.193067 0.200109 0.099578 O\n0.140999 0.759026 0.053186 O\n",
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"formula_full": "Li4 Mn2 P4 O16",
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{
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