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{
"id": "mp-1201241",
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"structure_string": "Dy14 C4 I24 O2\n1.0\n9.936472 0.000000 0.000000\n-4.135815 9.758742 0.000000\n-0.859842 -4.070991 16.477226\nDy C I O\n14 4 24 2\ndirect\n0.664198 0.548111 0.886479 Dy\n0.335802 0.451889 0.113521 Dy\n0.934459 0.571425 0.737361 Dy\n0.065541 0.428575 0.262639 Dy\n0.868387 0.883035 0.857192 Dy\n0.131613 0.116965 0.142808 Dy\n0.454929 0.746813 0.810244 Dy\n0.545071 0.253187 0.189756 Dy\n0.721632 0.759060 0.657031 Dy\n0.278368 0.240940 0.342969 Dy\n0.524713 0.440358 0.685808 Dy\n0.475287 0.559642 0.314192 Dy\n0.357561 0.548998 0.519913 Dy\n0.642439 0.451002 0.480087 Dy\n0.635839 0.679049 0.781701 C\n0.364161 0.320951 0.218299 C\n0.753882 0.638431 0.764018 C\n0.246118 0.361569 0.235982 C\n0.661138 0.026164 0.910407 I\n0.338862 0.973836 0.089593 I\n0.948892 0.054737 0.728999 I\n0.051108 0.945263 0.271001 I\n0.439089 0.252387 0.801144 I\n0.560911 0.747613 0.198856 I\n0.904440 0.429948 0.873383 I\n0.095560 0.570052 0.126617 I\n0.456080 0.849210 0.647705 I\n0.543920 0.150790 0.352295 I\n0.215919 0.470225 0.683940 I\n0.784081 0.529775 0.316060 I\n0.725955 0.296316 0.607880 I\n0.274045 0.703684 0.392120 I\n0.174858 0.846140 0.834508 I\n0.825142 0.153860 0.165492 I\n0.606169 0.398074 0.050437 I\n0.393831 0.601926 0.949563 I\n0.692023 0.802969 0.471464 I\n0.307977 0.197031 0.528536 I\n0.875914 0.802231 0.018820 I\n0.124086 0.197769 0.981180 I\n0.963053 0.675542 0.573817 I\n0.036947 0.324458 0.426183 I\n0.557174 0.546891 0.581268 O\n0.442826 0.453109 0.418732 O\n",
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{
"id": "mp-1101282",
"created_at": "2022-09-04T14:43:39.485248Z",
"structure_string": "Ti3 V2 Cr1 P6 O24\n1.0\n7.448310 -4.320394 0.000000\n7.448310 4.320394 0.000000\n4.942264 0.000000 7.051039\nTi V Cr P O\n3 2 1 6 24\ndirect\n0.645622 0.645622 0.645622 Ti\n0.855448 0.855448 0.855448 Ti\n0.354635 0.354635 0.354635 Ti\n0.999593 0.999593 0.999593 V\n0.500758 0.500758 0.500758 V\n0.142727 0.142727 0.142727 Cr\n0.956377 0.249886 0.540859 P\n0.540859 0.956377 0.249886 P\n0.249886 0.540859 0.956377 P\n0.751080 0.455176 0.044822 P\n0.455176 0.044822 0.751080 P\n0.044822 0.751080 0.455176 P\n0.498348 0.117810 0.313313 O\n0.313313 0.498348 0.117810 O\n0.117810 0.313313 0.498348 O\n0.942951 0.087432 0.737279 O\n0.992967 0.190049 0.384096 O\n0.761727 0.413867 0.561433 O\n0.737279 0.942951 0.087432 O\n0.561433 0.761727 0.413867 O\n0.813184 0.616263 0.001601 O\n0.413867 0.561433 0.761727 O\n0.912830 0.260754 0.058380 O\n0.616263 0.001601 0.813184 O\n0.384096 0.992967 0.190049 O\n0.087432 0.737279 0.942951 O\n0.586815 0.441877 0.238668 O\n0.190049 0.384096 0.992967 O\n0.441877 0.238668 0.586815 O\n0.260754 0.058380 0.912830 O\n0.238668 0.586815 0.441877 O\n0.001601 0.813184 0.616263 O\n0.058380 0.912830 0.260754 O\n0.885225 0.686777 0.499383 O\n0.686777 0.499383 0.885225 O\n0.499383 0.885225 0.686777 O\n",
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"formula_full": "Ti3 V2 Cr1 P6 O24",
"formula_reduced": "Ti3V2Cr(PO4)6",
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"energy": -305.73201778,
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"spacegroup": 146
},
{
"id": "mp-1111704",
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"structure_string": "Na3 In1 Br6\n1.0\n0.000000 5.553446 5.553446\n5.553446 0.000000 5.553446\n5.553446 5.553446 0.000000\nNa In Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.757772 0.242228 0.242228 Br\n0.242228 0.242228 0.757772 Br\n0.242228 0.757772 0.757772 Br\n0.242228 0.757772 0.242228 Br\n0.757772 0.242228 0.757772 Br\n0.757772 0.757772 0.242228 Br\n",
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"formula_anonymous": "AB3C6",
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{
"id": "mp-1208951",
"created_at": "2022-09-04T14:43:52.860609Z",
"structure_string": "Sr4 Au8 F48\n1.0\n10.370166 0.000000 0.000000\n0.000000 10.370166 0.000000\n0.000000 0.000000 10.370166\nSr Au F\n4 8 48\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.250515 0.250515 0.250515 Au\n0.749485 0.749485 0.250515 Au\n0.749485 0.250515 0.749485 Au\n0.250515 0.749485 0.749485 Au\n0.749485 0.749485 0.749485 Au\n0.250515 0.250515 0.749485 Au\n0.250515 0.749485 0.250515 Au\n0.749485 0.250515 0.250515 Au\n0.122560 0.122560 0.311834 F\n0.877440 0.877440 0.311834 F\n0.877440 0.122560 0.688166 F\n0.311834 0.122560 0.122560 F\n0.122560 0.877440 0.688166 F\n0.311834 0.877440 0.877440 F\n0.688166 0.877440 0.122560 F\n0.688166 0.122560 0.877440 F\n0.122560 0.311834 0.122560 F\n0.122560 0.688166 0.877440 F\n0.877440 0.688166 0.122560 F\n0.877440 0.311834 0.877440 F\n0.375449 0.375449 0.811336 F\n0.624551 0.624551 0.811336 F\n0.624551 0.375449 0.188664 F\n0.811336 0.375449 0.375449 F\n0.375449 0.624551 0.188664 F\n0.811336 0.624551 0.624551 F\n0.188664 0.624551 0.375449 F\n0.188664 0.375449 0.624551 F\n0.375449 0.811336 0.375449 F\n0.375449 0.188664 0.624551 F\n0.624551 0.188664 0.375449 F\n0.624551 0.811336 0.624551 F\n0.122560 0.122560 0.688166 F\n0.877440 0.877440 0.688166 F\n0.877440 0.122560 0.311834 F\n0.688166 0.122560 0.122560 F\n0.122560 0.877440 0.311834 F\n0.688166 0.877440 0.877440 F\n0.311834 0.877440 0.122560 F\n0.311834 0.122560 0.877440 F\n0.122560 0.688166 0.122560 F\n0.122560 0.311834 0.877440 F\n0.877440 0.311834 0.122560 F\n0.877440 0.688166 0.877440 F\n0.375449 0.375449 0.188664 F\n0.624551 0.624551 0.188664 F\n0.624551 0.375449 0.811336 F\n0.188664 0.375449 0.375449 F\n0.375449 0.624551 0.811336 F\n0.188664 0.624551 0.624551 F\n0.811336 0.624551 0.375449 F\n0.811336 0.375449 0.624551 F\n0.375449 0.188664 0.375449 F\n0.375449 0.811336 0.624551 F\n0.624551 0.811336 0.375449 F\n0.624551 0.188664 0.624551 F\n",
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"volume": 1115.2112072334717,
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"formula_full": "Sr4 Au8 F48",
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},
{
"id": "mp-672352",
"created_at": "2022-09-04T14:43:38.466412Z",
"structure_string": "Al4 I12 Cl24\n1.0\n3.875217 13.969950 0.000000\n-3.875217 13.969950 0.000000\n0.000000 4.414765 14.309906\nAl I Cl\n4 12 24\ndirect\n0.422844 0.315324 0.460919 Al\n0.684676 0.577156 0.039081 Al\n0.315324 0.422844 0.960919 Al\n0.577156 0.684676 0.539081 Al\n0.230912 0.702507 0.102821 I\n0.067293 0.164207 0.783130 I\n0.164207 0.067293 0.283130 I\n0.835793 0.932707 0.716870 I\n0.769088 0.297493 0.897179 I\n0.297493 0.769088 0.397179 I\n0.932707 0.835793 0.216870 I\n0.949742 0.646331 0.827159 I\n0.353669 0.050258 0.672841 I\n0.702507 0.230912 0.602821 I\n0.646331 0.949742 0.327159 I\n0.050258 0.353669 0.172841 I\n0.022021 0.644312 0.990374 Cl\n0.595111 0.616216 0.916173 Cl\n0.404889 0.383784 0.083827 Cl\n0.602644 0.906838 0.212733 Cl\n0.355688 0.977979 0.509626 Cl\n0.881100 0.048723 0.894332 Cl\n0.906838 0.602644 0.712733 Cl\n0.616216 0.595111 0.416173 Cl\n0.553118 0.817989 0.045531 Cl\n0.182011 0.446882 0.454469 Cl\n0.118900 0.951277 0.105668 Cl\n0.977979 0.355688 0.009626 Cl\n0.446882 0.182011 0.954469 Cl\n0.048723 0.881100 0.394332 Cl\n0.488230 0.649234 0.659669 Cl\n0.397356 0.093162 0.787267 Cl\n0.644312 0.022021 0.490374 Cl\n0.649234 0.488230 0.159669 Cl\n0.817989 0.553118 0.545531 Cl\n0.093162 0.397356 0.287267 Cl\n0.511770 0.350766 0.340331 Cl\n0.383784 0.404889 0.583827 Cl\n0.951277 0.118900 0.605668 Cl\n0.350766 0.511770 0.840331 Cl\n",
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"formula_full": "Al4 I12 Cl24",
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},
{
"id": "mp-558292",
"created_at": "2022-09-04T14:43:38.822429Z",
"structure_string": "Mn15 Pb3 S18 O72\n1.0\n7.430430 -12.869882 0.000000\n7.430430 12.869882 0.000000\n0.000000 0.000000 7.612162\nMn Pb S O\n15 3 18 72\ndirect\n0.348013 0.345265 0.034462 Mn\n0.651987 0.654735 0.965538 Mn\n0.678221 0.996793 0.453109 Mn\n0.002748 0.348013 0.965538 Mn\n0.003207 0.681428 0.453109 Mn\n0.997252 0.651987 0.034462 Mn\n0.318572 0.321779 0.453109 Mn\n0.000000 0.000000 0.000000 Mn\n0.345265 0.997252 0.965538 Mn\n0.654735 0.002748 0.034462 Mn\n0.333333 0.666667 0.498441 Mn\n0.666667 0.333333 0.501559 Mn\n0.996793 0.318572 0.546891 Mn\n0.681428 0.678221 0.546891 Mn\n0.321779 0.003207 0.546891 Mn\n0.333333 0.666667 0.001589 Pb\n0.666667 0.333333 0.998411 Pb\n0.000000 0.000000 0.500000 Pb\n0.226727 0.096985 0.243133 S\n0.773273 0.903015 0.756867 S\n0.234579 0.794193 0.256866 S\n0.765421 0.205807 0.743134 S\n0.205807 0.440386 0.256866 S\n0.462057 0.892365 0.739680 S\n0.107635 0.569692 0.739680 S\n0.903015 0.129742 0.243133 S\n0.569692 0.462057 0.260320 S\n0.129742 0.226727 0.756867 S\n0.430308 0.537943 0.739680 S\n0.440386 0.234579 0.743134 S\n0.537943 0.107635 0.260320 S\n0.559614 0.765421 0.256866 S\n0.870258 0.773273 0.243133 S\n0.794193 0.559614 0.743134 S\n0.096985 0.870258 0.756867 S\n0.892365 0.430308 0.260320 S\n0.786741 0.744153 0.114270 O\n0.590545 0.725906 0.407928 O\n0.454968 0.423385 0.256204 O\n0.833234 0.776281 0.424506 O\n0.135361 0.409455 0.407928 O\n0.957412 0.213259 0.114270 O\n0.958962 0.879205 0.203616 O\n0.879205 0.920243 0.796384 O\n0.620407 0.540000 0.398844 O\n0.845638 0.556817 0.909328 O\n0.725906 0.135361 0.592072 O\n0.880030 0.245990 0.762272 O\n0.080407 0.620407 0.601156 O\n0.556817 0.711179 0.090672 O\n0.540000 0.919593 0.601156 O\n0.634040 0.880030 0.237728 O\n0.494368 0.108085 0.083541 O\n0.585694 0.371919 0.293390 O\n0.613717 0.505632 0.083541 O\n0.409455 0.274094 0.592072 O\n0.042588 0.786741 0.885730 O\n0.154362 0.443183 0.090672 O\n0.919593 0.379593 0.398844 O\n0.505632 0.891915 0.916459 O\n0.365960 0.119970 0.762272 O\n0.423385 0.968417 0.743796 O\n0.211677 0.909223 0.760870 O\n0.213775 0.585694 0.706610 O\n0.166766 0.223719 0.575494 O\n0.749130 0.296221 0.712232 O\n0.288821 0.845638 0.090672 O\n0.703779 0.452909 0.712232 O\n0.371919 0.786225 0.706610 O\n0.754010 0.634040 0.762272 O\n0.250870 0.703779 0.287768 O\n0.379593 0.460000 0.601156 O\n0.274094 0.864639 0.407928 O\n0.711179 0.154362 0.909328 O\n0.414306 0.628081 0.706610 O\n0.460000 0.080407 0.398844 O\n0.891915 0.386283 0.083541 O\n0.909223 0.697546 0.239130 O\n0.120795 0.079757 0.203616 O\n0.943046 0.166766 0.424506 O\n0.119970 0.754010 0.237728 O\n0.108085 0.613717 0.916459 O\n0.744153 0.957412 0.885730 O\n0.386283 0.494368 0.916459 O\n0.697546 0.788323 0.760870 O\n0.788323 0.090777 0.239130 O\n0.245990 0.365960 0.237728 O\n0.628081 0.213775 0.293390 O\n0.786225 0.414306 0.293390 O\n0.576615 0.031583 0.256204 O\n0.296221 0.547091 0.287768 O\n0.223719 0.056954 0.424506 O\n0.255847 0.042588 0.114270 O\n0.547091 0.250870 0.712232 O\n0.545032 0.576615 0.743796 O\n0.079757 0.958962 0.796384 O\n0.302454 0.211677 0.239130 O\n0.031583 0.454968 0.743796 O\n0.452909 0.749130 0.287768 O\n0.041038 0.120795 0.796384 O\n0.920243 0.041038 0.203616 O\n0.213259 0.255847 0.885730 O\n0.968417 0.545032 0.256204 O\n0.443183 0.288821 0.909328 O\n0.864639 0.590545 0.592072 O\n0.090777 0.302454 0.760870 O\n0.056954 0.833234 0.575494 O\n0.776281 0.943046 0.575494 O\n",
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"formula_full": "Mn15 Pb3 S18 O72",
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{
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"id": "mp-759607",
"created_at": "2022-09-04T14:43:39.299277Z",
"structure_string": "Li2 Sb8 P14 O48\n1.0\n11.006795 0.000000 0.000000\n-2.716296 10.694451 0.000000\n-4.462651 -4.902732 9.530666\nLi Sb P O\n2 8 14 48\ndirect\n0.588093 0.267029 0.627707 Li\n0.411907 0.732971 0.372293 Li\n0.501095 0.905820 0.746758 Sb\n0.987140 0.356855 0.069995 Sb\n0.523393 0.659738 0.889716 Sb\n0.982711 0.807996 0.402021 Sb\n0.017289 0.192004 0.597979 Sb\n0.476607 0.340262 0.110284 Sb\n0.012860 0.643145 0.930005 Sb\n0.498905 0.094180 0.253242 Sb\n0.785563 0.793718 0.763823 P\n0.202298 0.618226 0.426125 P\n0.211864 0.951200 0.278484 P\n0.260679 0.043361 0.764730 P\n0.255807 0.392950 0.515013 P\n0.739760 0.166289 0.124076 P\n0.739986 0.522803 0.050388 P\n0.260014 0.477197 0.949612 P\n0.260240 0.833711 0.875924 P\n0.744193 0.607050 0.484987 P\n0.739321 0.956639 0.235270 P\n0.788136 0.048800 0.721516 P\n0.797702 0.381774 0.573875 P\n0.214437 0.206282 0.236177 P\n0.843435 0.175710 0.859288 O\n0.619860 0.974540 0.642298 O\n0.653725 0.064528 0.967939 O\n0.089044 0.222210 0.139375 O\n0.361947 0.727533 0.507943 O\n0.165545 0.547539 0.272738 O\n0.664762 0.563827 0.932759 O\n0.666602 0.792566 0.799002 O\n0.190634 0.501411 0.482551 O\n0.371966 0.020417 0.719119 O\n0.295946 0.333010 0.393864 O\n0.149654 0.063300 0.241635 O\n0.158050 0.920405 0.372525 O\n0.397515 0.467568 0.651683 O\n0.840136 0.462981 0.013127 O\n0.099353 0.678651 0.450466 O\n0.871095 0.295017 0.162953 O\n0.332025 0.177088 0.902099 O\n0.190885 0.912483 0.789379 O\n0.136405 0.273252 0.495343 O\n0.131904 0.037404 0.645345 O\n0.352588 0.785701 0.816760 O\n0.382388 0.590978 0.957072 O\n0.827049 0.651730 0.196681 O\n0.172951 0.348270 0.803319 O\n0.617612 0.409022 0.042928 O\n0.647412 0.214299 0.183240 O\n0.868096 0.962596 0.354655 O\n0.863595 0.726748 0.504657 O\n0.809115 0.087517 0.210621 O\n0.667975 0.822912 0.097901 O\n0.128905 0.704983 0.837047 O\n0.900647 0.321349 0.549534 O\n0.159864 0.537019 0.986873 O\n0.602485 0.532432 0.348317 O\n0.841950 0.079595 0.627475 O\n0.850346 0.936700 0.758365 O\n0.704054 0.666990 0.606136 O\n0.628034 0.979583 0.280881 O\n0.809366 0.498589 0.517449 O\n0.333398 0.207434 0.200998 O\n0.335238 0.436173 0.067241 O\n0.834455 0.452461 0.727262 O\n0.638053 0.272467 0.492057 O\n0.910956 0.777790 0.860625 O\n0.346275 0.935472 0.032061 O\n0.380140 0.025460 0.357702 O\n0.156565 0.824290 0.140712 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.24089147953811,
"density_atomic": 0.06417854597637368,
"volume": 1121.8702278874573,
"volume_molar": 9.383417259432703,
"formula_full": "Li2 Sb8 P14 O48",
"formula_reduced": "LiSb4P7O24",
"formula_anonymous": "AB4C7D24",
"energy": -521.1865065100001,
"energy_per_atom": -7.238701479305557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.21050651,
"band_gap": 3.389,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.583000Z",
"spacegroup": 2
}
]
}