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0.035459 Sb\n0.309505 0.486521 0.141429 Sb\n0.177019 0.690497 0.141426 Sb\n0.513482 0.822984 0.141437 Sb\n0.690495 0.513479 0.641429 Sb\n0.822981 0.309503 0.641426 Sb\n0.486518 0.177016 0.641437 Sb\n0.322757 0.500936 0.532699 Sb\n0.178178 0.677245 0.532696 Sb\n0.499067 0.821823 0.532701 Sb\n0.677243 0.499064 0.032699 Sb\n0.821822 0.322755 0.032696 Sb\n0.500933 0.178177 0.032701 Sb\n0.606589 0.382495 0.028976 N\n0.775910 0.393412 0.028966 N\n0.617502 0.224089 0.028958 N\n0.393411 0.617505 0.528976 N\n0.224090 0.606588 0.528966 N\n0.382498 0.775911 0.528958 N\n0.203796 0.104689 0.458439 N\n0.900895 0.796230 0.458397 N\n0.895320 0.099106 0.458422 N\n0.796204 0.895311 0.958439 N\n0.099105 0.203770 0.958397 N\n0.104680 0.900894 0.958422 N\n0.057101 0.106061 0.592788 N\n0.048958 0.942899 0.592802 N\n0.893933 0.951042 0.592842 N\n0.942899 0.893939 0.092788 N\n0.951042 0.057101 0.092802 N\n0.106067 0.048958 0.092842 N\n0.263471 0.214424 0.034427 N\n0.950958 0.736532 0.034426 N\n0.785577 0.049042 0.034429 N\n0.736529 0.785576 0.534427 N\n0.049042 0.263468 0.534426 N\n0.214423 0.950958 0.534429 N\n0.234187 0.271436 0.618967 N\n0.037238 0.765810 0.618974 N\n0.728567 0.962758 0.618977 N\n0.765813 0.728564 0.118967 N\n0.962762 0.234190 0.118974 N\n0.271433 0.037242 0.118977 N\n0.559426 0.283132 0.553953 N\n0.723704 0.440573 0.553929 N\n0.716865 0.276297 0.553936 N\n0.440574 0.716868 0.053953 N\n0.276296 0.559427 0.053929 N\n0.283135 0.723703 0.053936 N\n0.133102 0.202210 0.295749 N\n0.069107 0.866914 0.295756 N\n0.797830 0.930893 0.295768 N\n0.866898 0.797790 0.795749 N\n0.930893 0.133086 0.795756 N\n0.202170 0.069107 0.795768 N\n0.411202 0.312555 0.630207 N\n0.901347 0.588795 0.630194 N\n0.687447 0.098653 0.630195 N\n0.588798 0.687445 0.130207 N\n0.098653 0.411205 0.130194 N\n0.312553 0.901347 0.130195 N\n0.390091 0.452281 0.568017 N\n0.062190 0.609912 0.568021 N\n0.547720 0.937811 0.568024 N\n0.609909 0.547719 0.068017 N\n0.937810 0.390088 0.068021 N\n0.452280 0.062189 0.068024 N\n0.430415 0.364215 0.017079 N\n0.933796 0.569589 0.017066 N\n0.635792 0.066202 0.017070 N\n0.569585 0.635785 0.517079 N\n0.066204 0.430411 0.517066 N\n0.364208 0.933798 0.517070 N\n0.539970 0.405985 0.330831 N\n0.866031 0.460045 0.330822 N\n0.594015 0.133970 0.330821 N\n0.460030 0.594015 0.830831 N\n0.133969 0.539955 0.830822 N\n0.405985 0.866030 0.830821 N\n0.271279 0.381247 0.041784 N\n0.109968 0.728720 0.041776 N\n0.618756 0.890030 0.041788 N\n0.728721 0.618753 0.541784 N\n0.890032 0.271280 0.541776 N\n0.381244 0.109970 0.541788 N\n0.877088 0.424768 0.663743 N\n0.547675 0.122906 0.663737 N\n0.575230 0.452322 0.663750 N\n0.122912 0.575232 0.163743 N\n0.452325 0.877094 0.163737 N\n0.424770 0.547678 0.163750 N\n0.260698 0.456160 0.345468 N\n0.195454 0.739303 0.345466 N\n0.543858 0.804554 0.345476 N\n0.739302 0.543840 0.845468 N\n0.804546 0.260697 0.845466 N\n0.456142 0.195446 0.845476 N\n0.340712 0.294833 0.319926 N\n0.954127 0.659303 0.319924 N\n0.705182 0.045867 0.319927 N\n0.659288 0.705167 0.819926 N\n0.045873 0.340697 0.819924 N\n0.294818 0.954133 0.819927 N\n0.238016 0.468913 0.688207 N\n0.230895 0.761987 0.688201 N\n0.531083 0.769103 0.688218 N\n0.761984 0.531087 0.188207 N\n0.769105 0.238013 0.188201 N\n0.468917 0.230897 0.188218 N\n",
"nsites": 168,
"nelements": 3,
"elements": [
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],
"chemical_system": "N-Sb-Sr",
"density": 5.109626563306252,
"density_atomic": 0.05563396263349373,
"volume": 3019.738160784141,
"volume_molar": 10.824576346777151,
"formula_full": "Sr24 Sb48 N96",
"formula_reduced": "Sr(SbN2)2",
"formula_anonymous": "AB2C4",
"energy": -1049.44424559,
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"energy_uncorrected": -1014.78824559,
"band_gap": 1.1401999999999997,
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"updated_at": "2021-11-28T01:36:22.535000Z",
"spacegroup": 173
},
{
"id": "mp-729188",
"created_at": "2022-09-04T14:46:59.946688Z",
"structure_string": "Sb16 H80 C24 F48\n1.0\n11.686129 0.000000 0.000000\n0.000000 7.454426 0.000000\n0.000000 6.728772 26.529393\nSb H C F\n16 80 24 48\ndirect\n0.655178 0.177652 0.576066 Sb\n0.844822 0.177652 0.076066 Sb\n0.344822 0.822348 0.423934 Sb\n0.155178 0.822348 0.923934 Sb\n0.366014 0.512073 0.169880 Sb\n0.133986 0.512073 0.669880 Sb\n0.633986 0.487927 0.830120 Sb\n0.866014 0.487927 0.330120 Sb\n0.864171 0.013159 0.733854 Sb\n0.635829 0.013159 0.233854 Sb\n0.135829 0.986841 0.266146 Sb\n0.364171 0.986841 0.766146 Sb\n0.237528 0.218916 0.537111 Sb\n0.262472 0.218916 0.037111 Sb\n0.762472 0.781084 0.462889 Sb\n0.737528 0.781084 0.962889 Sb\n0.590163 0.271394 0.520570 H\n0.909837 0.271394 0.020570 H\n0.409837 0.728606 0.479430 H\n0.090163 0.728606 0.979430 H\n0.364979 0.290667 0.165036 H\n0.135021 0.290667 0.665036 H\n0.635021 0.709333 0.834964 H\n0.864979 0.709333 0.334964 H\n0.523360 0.894193 0.571011 H\n0.976640 0.894193 0.071011 H\n0.476640 0.105807 0.428989 H\n0.023360 0.105807 0.928989 H\n0.549176 0.890415 0.636442 H\n0.950824 0.890415 0.136442 H\n0.450824 0.109585 0.363558 H\n0.049176 0.109585 0.863558 H\n0.657420 0.807783 0.599836 H\n0.842580 0.807783 0.099836 H\n0.342580 0.192217 0.400164 H\n0.157420 0.192217 0.900164 H\n0.552921 0.454070 0.604656 H\n0.947079 0.454070 0.104656 H\n0.447079 0.545930 0.395344 H\n0.052921 0.545930 0.895344 H\n0.685644 0.396751 0.638826 H\n0.814356 0.396751 0.138826 H\n0.314356 0.603249 0.361174 H\n0.185644 0.603249 0.861174 H\n0.561074 0.252843 0.657303 H\n0.938926 0.252843 0.157303 H\n0.438926 0.747157 0.342697 H\n0.061074 0.747157 0.842697 H\n0.873774 0.165489 0.602922 H\n0.626226 0.165489 0.102922 H\n0.126226 0.834511 0.397078 H\n0.373774 0.834511 0.897078 H\n0.860340 0.305088 0.538957 H\n0.639660 0.305088 0.038957 H\n0.139660 0.694912 0.461043 H\n0.360340 0.694912 0.961043 H\n0.857207 0.056607 0.551288 H\n0.642793 0.056607 0.051288 H\n0.142793 0.943393 0.448712 H\n0.357207 0.943393 0.948712 H\n0.425138 0.657278 0.245300 H\n0.074862 0.657278 0.745300 H\n0.574862 0.342722 0.754700 H\n0.925138 0.342722 0.254700 H\n0.316870 0.483086 0.266958 H\n0.183130 0.483086 0.766958 H\n0.683130 0.516914 0.733042 H\n0.816870 0.516914 0.233042 H\n0.463260 0.413936 0.260697 H\n0.036740 0.413936 0.760697 H\n0.536740 0.586064 0.739303 H\n0.963260 0.586064 0.239303 H\n0.207876 0.776921 0.149783 H\n0.292124 0.776921 0.649783 H\n0.792124 0.223079 0.850217 H\n0.707876 0.223079 0.350217 H\n0.197574 0.634542 0.105139 H\n0.302426 0.634542 0.605139 H\n0.802426 0.365458 0.894861 H\n0.697574 0.365458 0.394861 H\n0.140054 0.551459 0.167992 H\n0.359946 0.551459 0.667992 H\n0.859946 0.448541 0.832008 H\n0.640054 0.448541 0.332008 H\n0.579303 0.577716 0.139237 H\n0.920697 0.577716 0.639237 H\n0.420697 0.422284 0.860763 H\n0.079303 0.422284 0.360763 H\n0.485737 0.630383 0.085161 H\n0.014263 0.630383 0.585161 H\n0.514263 0.369617 0.914839 H\n0.985737 0.369617 0.414839 H\n0.500090 0.793105 0.124152 H\n0.999910 0.793105 0.624152 H\n0.499910 0.206895 0.875848 H\n0.000090 0.206895 0.375848 H\n0.587327 0.905948 0.599102 C\n0.912673 0.905948 0.099102 C\n0.412673 0.094052 0.400898 C\n0.087327 0.094052 0.900898 C\n0.607435 0.342749 0.625859 C\n0.892565 0.342749 0.125859 C\n0.392565 0.657251 0.374141 C\n0.107435 0.657251 0.874141 C\n0.835369 0.176644 0.565833 C\n0.664631 0.176644 0.065833 C\n0.164631 0.823356 0.434167 C\n0.335369 0.823356 0.934167 C\n0.396869 0.516842 0.246010 C\n0.103131 0.516842 0.746010 C\n0.603131 0.483158 0.753990 C\n0.896869 0.483158 0.253990 C\n0.206222 0.635787 0.144926 C\n0.293778 0.635787 0.644926 C\n0.793778 0.364213 0.855074 C\n0.706222 0.364213 0.355074 C\n0.500419 0.647318 0.123187 C\n0.999581 0.647318 0.623187 C\n0.499581 0.352682 0.876813 C\n0.000419 0.352682 0.376813 C\n0.844356 0.755985 0.768039 F\n0.655644 0.755985 0.268039 F\n0.155644 0.244015 0.231961 F\n0.344356 0.244015 0.731961 F\n0.758396 0.983746 0.682144 F\n0.741604 0.983746 0.182144 F\n0.241604 0.016254 0.317856 F\n0.258396 0.016254 0.817856 F\n0.970820 0.044513 0.784540 F\n0.529180 0.044513 0.284540 F\n0.029180 0.955487 0.215460 F\n0.470820 0.955487 0.715460 F\n0.884196 0.270033 0.698512 F\n0.615804 0.270033 0.198512 F\n0.115804 0.729967 0.301488 F\n0.384196 0.729967 0.801488 F\n0.741195 0.081638 0.771571 F\n0.758805 0.081638 0.271571 F\n0.258805 0.918362 0.228429 F\n0.241195 0.918362 0.728429 F\n0.986168 0.947221 0.695023 F\n0.513832 0.947221 0.195023 F\n0.013832 0.052779 0.304977 F\n0.486168 0.052779 0.804977 F\n0.308499 0.008457 0.519946 F\n0.191501 0.008457 0.019946 F\n0.691501 0.991543 0.480054 F\n0.808499 0.991543 0.980054 F\n0.171157 0.433230 0.553788 F\n0.328843 0.433230 0.053788 F\n0.828843 0.566770 0.446212 F\n0.671157 0.566770 0.946212 F\n0.167147 0.060498 0.595104 F\n0.332853 0.060498 0.095104 F\n0.832853 0.939502 0.404896 F\n0.667147 0.939502 0.904896 F\n0.107565 0.194587 0.496606 F\n0.392435 0.194587 0.996606 F\n0.892435 0.805413 0.503394 F\n0.607565 0.805413 0.003394 F\n0.307857 0.380017 0.478738 F\n0.192143 0.380017 0.978738 F\n0.692143 0.619983 0.521262 F\n0.807857 0.619983 0.021262 F\n0.370705 0.243952 0.576393 F\n0.129295 0.243952 0.076393 F\n0.629295 0.756048 0.423607 F\n0.870705 0.756048 0.923607 F\n",
"nsites": 168,
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"elements": [
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"C",
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],
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"density": 2.3200728950664633,
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"volume": 2311.065195900988,
"volume_molar": 8.284261854317098,
"formula_full": "Sb16 H80 C24 F48",
"formula_reduced": "Sb2H10(CF2)3",
"formula_anonymous": "A2B3C6D10",
"energy": -823.29043776,
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"band_gap": 5.606400000000001,
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"updated_at": "2021-11-28T01:37:48.723000Z",
"spacegroup": 14
},
{
"id": "mp-850005",
"created_at": "2022-09-04T14:48:09.593527Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.942667 -8.560951 0.000000\n4.942667 8.560951 0.000000\n0.000000 0.000000 22.482066\nLi Mn P O\n24 24 24 96\ndirect\n0.148712 0.831570 0.678784 Li\n0.183879 0.880000 0.010562 Li\n0.179825 0.790470 0.375697 Li\n0.120000 0.303880 0.677229 Li\n0.330768 0.675974 0.818960 Li\n0.324026 0.654793 0.485626 Li\n0.345207 0.669232 0.152293 Li\n0.168430 0.317142 0.345451 Li\n0.209530 0.389356 0.042363 Li\n0.610644 0.820175 0.709030 Li\n0.303880 0.183879 0.843896 Li\n0.317142 0.148712 0.512117 Li\n0.682858 0.851288 0.012117 Li\n0.696120 0.816121 0.343896 Li\n0.389356 0.179825 0.209030 Li\n0.790470 0.610644 0.542363 Li\n0.831570 0.682858 0.845451 Li\n0.654793 0.330768 0.652293 Li\n0.675974 0.345207 0.985626 Li\n0.669232 0.324026 0.318960 Li\n0.880000 0.696120 0.177229 Li\n0.820175 0.209530 0.875697 Li\n0.816121 0.120000 0.510562 Li\n0.851288 0.168430 0.178784 Li\n0.005070 0.962456 0.419940 Mn\n0.051635 0.552804 0.913090 Mn\n0.040286 0.506873 0.251500 Mn\n0.020065 0.482091 0.590154 Mn\n0.462026 0.979935 0.923488 Mn\n0.466587 0.959714 0.584833 Mn\n0.037544 0.042614 0.086606 Mn\n0.501169 0.948365 0.246423 Mn\n0.042614 0.005070 0.253273 Mn\n0.447196 0.498831 0.579756 Mn\n0.493127 0.533413 0.918166 Mn\n0.517909 0.537974 0.256821 Mn\n0.482091 0.462026 0.756821 Mn\n0.506873 0.466587 0.418166 Mn\n0.552804 0.501169 0.079756 Mn\n0.957386 0.994930 0.753273 Mn\n0.498831 0.051635 0.746423 Mn\n0.962456 0.957386 0.586606 Mn\n0.533413 0.040286 0.084833 Mn\n0.537974 0.020065 0.423488 Mn\n0.979935 0.517909 0.090154 Mn\n0.959714 0.493127 0.751500 Mn\n0.948365 0.447196 0.413090 Mn\n0.994930 0.037544 0.919940 Mn\n0.169692 0.857152 0.814757 P\n0.127976 0.776113 0.506957 P\n0.213350 0.879961 0.146751 P\n0.120039 0.333389 0.813418 P\n0.326091 0.689424 0.012119 P\n0.142848 0.312540 0.481423 P\n0.310576 0.636667 0.678786 P\n0.363333 0.673909 0.345453 P\n0.223887 0.351863 0.173623 P\n0.648137 0.872024 0.840290 P\n0.333389 0.213350 0.980084 P\n0.312540 0.169692 0.648090 P\n0.687460 0.830308 0.148090 P\n0.666611 0.786650 0.480084 P\n0.351863 0.127976 0.340290 P\n0.776113 0.648137 0.673623 P\n0.636667 0.326091 0.845453 P\n0.689424 0.363333 0.178786 P\n0.857152 0.687460 0.981423 P\n0.673909 0.310576 0.512119 P\n0.879961 0.666611 0.313418 P\n0.786650 0.120039 0.646751 P\n0.872024 0.223887 0.006957 P\n0.830308 0.142848 0.314757 P\n0.017380 0.700760 0.801308 O\n0.122602 0.974726 0.840808 O\n0.012444 0.678636 0.557500 O\n0.125387 0.932238 0.498184 O\n0.177368 0.991791 0.183238 O\n0.059968 0.727068 0.134639 O\n0.074825 0.678726 0.448753 O\n0.256039 0.921830 0.754733 O\n0.285472 0.963369 0.086743 O\n0.146729 0.626995 0.677920 O\n0.207012 0.711539 0.974156 O\n0.279562 0.831383 0.857251 O\n0.206876 0.646782 0.318733 O\n0.294048 0.811512 0.524247 O\n0.036631 0.322103 0.753410 O\n0.335321 0.851044 0.179377 O\n0.148956 0.484277 0.846044 O\n0.008209 0.185577 0.849905 O\n0.078170 0.334210 0.421399 O\n0.025274 0.147877 0.507475 O\n0.255640 0.635776 0.074384 O\n0.067762 0.193149 0.164851 O\n0.168617 0.448179 0.523918 O\n0.188488 0.482536 0.190914 O\n0.380137 0.744360 0.407717 O\n0.288461 0.495473 0.640822 O\n0.364224 0.619863 0.741051 O\n0.353218 0.560094 0.985399 O\n0.439906 0.793124 0.652066 O\n0.480266 0.853271 0.011253 O\n0.373005 0.519734 0.344586 O\n0.147877 0.122602 0.674142 O\n0.185577 0.177368 0.016572 O\n0.272932 0.332900 0.801305 O\n0.321274 0.396099 0.115419 O\n0.504527 0.792988 0.307489 O\n0.193149 0.125387 0.331517 O\n0.299240 0.316620 0.467975 O\n0.321364 0.333809 0.224167 O\n0.517464 0.705952 0.857580 O\n0.603901 0.925175 0.782086 O\n0.551821 0.720438 0.190584 O\n0.322103 0.285472 0.920077 O\n0.666191 0.987556 0.890833 O\n0.515723 0.664679 0.512710 O\n0.334210 0.256039 0.588066 O\n0.667100 0.940032 0.467972 O\n0.683380 0.982620 0.134641 O\n0.316620 0.017380 0.634641 O\n0.332900 0.059968 0.967972 O\n0.665790 0.743961 0.088066 O\n0.484277 0.335321 0.012710 O\n0.333809 0.012444 0.390833 O\n0.677897 0.714528 0.420077 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O\n0.714528 0.036631 0.586743 O\n0.743961 0.078170 0.254733 O\n0.925175 0.321274 0.948753 O\n0.940032 0.272932 0.634639 O\n0.822632 0.008209 0.683238 O\n0.874613 0.067762 0.998184 O\n0.987556 0.321364 0.057500 O\n0.877398 0.025274 0.340808 O\n0.982620 0.299240 0.301308 O\n",
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"elements": [
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"density": 3.2854617227619265,
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"volume_molar": 6.820107151764325,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
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"updated_at": "2021-11-28T01:38:32.075000Z",
"spacegroup": 170
},
{
"id": "mp-14536",
"created_at": "2022-09-04T14:46:30.459941Z",
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Zn\n0.827481 0.989399 0.006886 Zn\n0.010601 0.838081 0.006886 Zn\n0.838081 0.827481 0.506886 Zn\n0.004240 0.335801 0.168143 Zn\n0.668438 0.004240 0.668143 Zn\n0.335801 0.331562 0.668143 Zn\n0.664199 0.668438 0.168143 Zn\n0.331562 0.995760 0.168143 Zn\n0.995760 0.664199 0.668143 Zn\n0.508486 0.339275 0.159908 Zn\n0.169211 0.508486 0.659908 Zn\n0.339275 0.830789 0.659908 Zn\n0.660725 0.169211 0.159908 Zn\n0.830789 0.491514 0.159908 Zn\n0.491514 0.660725 0.659908 Zn\n0.329400 0.495502 0.160535 Zn\n0.833897 0.329400 0.660535 Zn\n0.495502 0.166103 0.660535 Zn\n0.504498 0.833897 0.160535 Zn\n0.166103 0.670600 0.160535 Zn\n0.670600 0.504498 0.660535 Zn\n0.159632 0.173786 0.612634 P\n0.985846 0.159632 0.112634 P\n0.173786 0.014154 0.112634 P\n0.826214 0.985846 0.612634 P\n0.014154 0.840368 0.612634 P\n0.840368 0.826214 0.112634 P\n0.009636 0.338469 0.559471 P\n0.671168 0.009636 0.059471 P\n0.338469 0.328832 0.059471 P\n0.661531 0.671168 0.559471 P\n0.328832 0.990364 0.559471 P\n0.990364 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"formula_full": "K8 Na16 Zn24 P24 O96",
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"updated_at": "2021-11-28T01:37:34.531000Z",
"spacegroup": 173
},
{
"id": "mp-535004",
"created_at": "2022-09-04T14:46:12.770333Z",
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{
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{
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}