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{
"id": "mp-1173592",
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"structure_string": "Na6 Mn6 Fe6 P12 O48\n1.0\n10.804039 -0.637442 7.329588\n4.357044 8.136509 1.577681\n-1.400571 -0.189890 9.250191\nNa Mn Fe P O\n6 6 6 12 48\ndirect\n0.118951 0.986806 0.013680 Na\n0.250000 0.500000 0.500000 Na\n0.381049 0.013194 0.986320 Na\n0.499493 0.498013 0.502121 Na\n0.750000 0.500000 0.500000 Na\n0.000507 0.501987 0.497879 Na\n0.096597 0.069332 0.378466 Mn\n0.124498 0.265210 0.728779 Mn\n0.375502 0.734790 0.271221 Mn\n0.403403 0.930668 0.621534 Mn\n0.625866 0.262838 0.736796 Mn\n0.874134 0.737162 0.263204 Mn\n0.347126 0.380191 0.063655 Fe\n0.152874 0.619809 0.936345 Fe\n0.595184 0.064381 0.372327 Fe\n0.845679 0.369031 0.064230 Fe\n0.654321 0.630969 0.935770 Fe\n0.904816 0.935619 0.627673 Fe\n0.075843 0.347308 0.125682 P\n0.126637 0.712940 0.283059 P\n0.329259 0.131287 0.339580 P\n0.170741 0.868713 0.660420 P\n0.373363 0.287060 0.716941 P\n0.572007 0.350576 0.135840 P\n0.424157 0.652692 0.874318 P\n0.629664 0.709458 0.280710 P\n0.819950 0.133003 0.351950 P\n0.680050 0.866997 0.648050 P\n0.870336 0.290542 0.719290 P\n0.927993 0.649424 0.864160 P\n0.027697 0.333745 0.001426 O\n0.139350 0.175894 0.162158 O\n0.181167 0.408774 0.043442 O\n0.063483 0.739515 0.166479 O\n0.295563 0.996603 0.318661 O\n0.024223 0.740745 0.457367 O\n0.216715 0.269254 0.470331 O\n0.039727 0.520656 0.723355 O\n0.372125 0.191493 0.173221 O\n0.224820 0.534427 0.260705 O\n0.193027 0.822198 0.251427 O\n0.440188 0.055955 0.388393 O\n0.059812 0.944045 0.611607 O\n0.306973 0.177802 0.748573 O\n0.528097 0.335877 0.007485 O\n0.275180 0.465573 0.739295 O\n0.127875 0.808507 0.826779 O\n0.460273 0.479344 0.276645 O\n0.283285 0.730746 0.529669 O\n0.622655 0.187149 0.193016 O\n0.475777 0.259255 0.542633 O\n0.204437 0.003397 0.681339 O\n0.436517 0.260485 0.833521 O\n0.680960 0.403729 0.053159 O\n0.318833 0.591226 0.956558 O\n0.568002 0.735375 0.163723 O\n0.775078 0.008355 0.331847 O\n0.528554 0.727727 0.450703 O\n0.360650 0.824106 0.837842 O\n0.708797 0.277488 0.476494 O\n0.533097 0.529639 0.728517 O\n0.878825 0.185160 0.185064 O\n0.736468 0.535204 0.250318 O\n0.472303 0.666255 0.998574 O\n0.689313 0.826834 0.261681 O\n0.926071 0.046711 0.407862 O\n0.573929 0.953289 0.592138 O\n0.810687 0.173166 0.738319 O\n0.763532 0.464796 0.749682 O\n0.621175 0.814840 0.814936 O\n0.966903 0.470361 0.271483 O\n0.791203 0.722512 0.523506 O\n0.971446 0.272273 0.549297 O\n0.724922 0.991645 0.668153 O\n0.931998 0.264625 0.836277 O\n0.819040 0.596271 0.946841 O\n0.877345 0.812851 0.806984 O\n0.971903 0.664123 0.992515 O\n",
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"formula_full": "Na6 Mn6 Fe6 P12 O48",
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"spacegroup": 2
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{
"id": "mp-1202699",
"created_at": "2022-09-04T14:46:58.822692Z",
"structure_string": "Na8 Ti4 Si8 O32\n1.0\n4.385194 14.566866 0.000000\n-4.385194 14.566866 0.000000\n0.000000 0.254488 5.300582\nNa Ti Si O\n8 4 8 32\ndirect\n0.961011 0.359970 0.605967 Na\n0.359970 0.961011 0.105967 Na\n0.038989 0.640030 0.394033 Na\n0.640030 0.038989 0.894033 Na\n0.667472 0.332528 0.250000 Na\n0.332528 0.667472 0.750000 Na\n0.928306 0.071694 0.750000 Na\n0.071694 0.928306 0.250000 Na\n0.760722 0.570940 0.127653 Ti\n0.570940 0.760722 0.627653 Ti\n0.239278 0.429060 0.872347 Ti\n0.429060 0.239278 0.372347 Ti\n0.855069 0.672049 0.768842 Si\n0.672049 0.855069 0.268842 Si\n0.144931 0.327951 0.231158 Si\n0.327951 0.144931 0.731158 Si\n0.996002 0.195140 0.070959 Si\n0.195140 0.996002 0.570959 Si\n0.003998 0.804860 0.929041 Si\n0.804860 0.003998 0.429041 Si\n0.224993 0.207629 0.995748 O\n0.207629 0.224993 0.495748 O\n0.775007 0.792371 0.004252 O\n0.792371 0.775007 0.504252 O\n0.952985 0.474492 0.238053 O\n0.474492 0.952985 0.738053 O\n0.047015 0.525508 0.761947 O\n0.525508 0.047015 0.261947 O\n0.883408 0.375263 0.013687 O\n0.375263 0.883408 0.513687 O\n0.116592 0.624737 0.986313 O\n0.624737 0.116592 0.486313 O\n0.908077 0.176096 0.071667 O\n0.176096 0.908077 0.571667 O\n0.091923 0.823904 0.928333 O\n0.823904 0.091923 0.428333 O\n0.700297 0.572249 0.439779 O\n0.572249 0.700297 0.939779 O\n0.299703 0.427751 0.560221 O\n0.427751 0.299703 0.060221 O\n0.086308 0.137605 0.343338 O\n0.137605 0.086308 0.843338 O\n0.913692 0.862395 0.656662 O\n0.862395 0.913692 0.156662 O\n0.790060 0.624467 0.783082 O\n0.624467 0.790060 0.283082 O\n0.209940 0.375533 0.216918 O\n0.375533 0.209940 0.716918 O\n0.608810 0.488181 0.578626 O\n0.488181 0.608810 0.078626 O\n0.391190 0.511819 0.421374 O\n0.511819 0.391190 0.921374 O\n",
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"formula_full": "Na8 Ti4 Si8 O32",
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"spacegroup": 15
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{
"id": "mp-1215693",
"created_at": "2022-09-04T14:46:57.327873Z",
"structure_string": "Yb1 Gd1 P2 O8\n1.0\n-3.494357 3.494357 3.068273\n3.494357 -3.494357 3.068273\n3.494357 3.494357 -3.068273\nYb Gd P O\n1 1 2 8\ndirect\n0.250000 0.750000 0.500000 Yb\n0.000000 0.000000 0.000000 Gd\n0.750000 0.250000 0.500000 P\n0.500000 0.500000 0.000000 P\n0.904847 0.579354 0.674507 O\n0.480467 0.655140 0.825327 O\n0.829813 0.655140 0.174673 O\n0.904847 0.230340 0.325493 O\n0.344860 0.170187 0.825327 O\n0.769660 0.095153 0.674507 O\n0.420646 0.095153 0.325493 O\n0.344860 0.519533 0.174673 O\n",
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{
"id": "mp-26853",
"created_at": "2022-09-04T14:46:56.741997Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n8.263007 0.000000 0.000000\n0.000000 6.958848 0.000000\n0.000000 3.223135 8.173698\nLi Cr P O\n4 4 8 28\ndirect\n0.951612 0.869636 0.843264 Li\n0.048388 0.130364 0.156736 Li\n0.548388 0.369636 0.343264 Li\n0.451612 0.630364 0.656736 Li\n0.419985 0.120708 0.113697 Cr\n0.919985 0.379292 0.386303 Cr\n0.080015 0.620708 0.613697 Cr\n0.580015 0.879292 0.886303 Cr\n0.229873 0.685233 0.256784 P\n0.770127 0.314767 0.743216 P\n0.270127 0.185233 0.756784 P\n0.764222 0.431148 0.035625 P\n0.735778 0.931148 0.535625 P\n0.235778 0.568852 0.964375 P\n0.264222 0.068852 0.464375 P\n0.729873 0.814767 0.243216 P\n0.738638 0.576340 0.308111 O\n0.102501 0.175859 0.405607 O\n0.249218 0.331336 0.040917 O\n0.400991 0.134360 0.336219 O\n0.599009 0.865640 0.663781 O\n0.750782 0.668664 0.959083 O\n0.897499 0.824141 0.594393 O\n0.397499 0.675859 0.905607 O\n0.250782 0.831336 0.540917 O\n0.659094 0.859219 0.398066 O\n0.099009 0.634360 0.836219 O\n0.881438 0.930154 0.178931 O\n0.238638 0.923660 0.191889 O\n0.582426 0.891056 0.120323 O\n0.082426 0.608944 0.379677 O\n0.749218 0.168664 0.459083 O\n0.618562 0.430154 0.678931 O\n0.261362 0.423660 0.691889 O\n0.840906 0.359219 0.898066 O\n0.381438 0.569846 0.321069 O\n0.159094 0.640781 0.101934 O\n0.917574 0.391056 0.620323 O\n0.417574 0.108944 0.879677 O\n0.761362 0.076340 0.808111 O\n0.118562 0.069846 0.821069 O\n0.900991 0.365640 0.163781 O\n0.340906 0.140781 0.601934 O\n0.602501 0.324141 0.094393 O\n",
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{
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"structure_string": "Li2 V6 O2 F22\n1.0\n5.248759 0.000000 0.000000\n0.123054 5.389575 0.000000\n0.113625 2.651971 15.449110\nLi V O F\n2 6 2 22\ndirect\n0.759620 0.341045 0.846907 Li\n0.240380 0.658955 0.153093 Li\n0.001929 0.668702 0.662537 V\n0.500000 0.500000 0.000000 V\n0.502393 0.833340 0.336920 V\n0.000000 0.000000 0.000000 V\n0.998071 0.331298 0.337463 V\n0.497607 0.166660 0.663080 V\n0.758080 0.282780 0.987950 O\n0.241920 0.717220 0.012050 O\n0.193845 0.345296 0.692810 F\n0.687483 0.478438 0.643882 F\n0.093655 0.694566 0.552137 F\n0.438508 0.524960 0.883834 F\n0.407634 0.868453 0.222863 F\n0.939147 0.915548 0.115172 F\n0.590981 0.790358 0.446024 F\n0.909569 0.623831 0.778875 F\n0.193083 0.011257 0.359981 F\n0.311226 0.856174 0.688618 F\n0.273984 0.214232 0.026845 F\n0.726016 0.785768 0.973155 F\n0.688774 0.143826 0.311382 F\n0.806917 0.988743 0.640019 F\n0.090431 0.376169 0.221125 F\n0.409019 0.209642 0.553976 F\n0.060853 0.084452 0.884828 F\n0.592366 0.131547 0.777137 F\n0.561492 0.475040 0.116166 F\n0.906345 0.305434 0.447863 F\n0.312517 0.521562 0.356118 F\n0.806155 0.654704 0.307190 F\n",
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{
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{
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"structure_string": "Ce16 Cd4 Pd4\n1.0\n0.000000 6.970339 6.970339\n6.970339 0.000000 6.970339\n6.970339 6.970339 0.000000\nCe Cd Pd\n16 4 4\ndirect\n0.354330 0.354330 0.354330 Ce\n0.354330 0.354330 0.937011 Ce\n0.354330 0.937011 0.354330 Ce\n0.937011 0.354330 0.354330 Ce\n0.803427 0.196573 0.196573 Ce\n0.196573 0.803427 0.803427 Ce\n0.196573 0.803427 0.196573 Ce\n0.803427 0.196573 0.803427 Ce\n0.196573 0.196573 0.803427 Ce\n0.803427 0.803427 0.196573 Ce\n0.935285 0.564715 0.564715 Ce\n0.564715 0.935285 0.935285 Ce\n0.564715 0.935285 0.564715 Ce\n0.935285 0.564715 0.935285 Ce\n0.564715 0.564715 0.935285 Ce\n0.935285 0.935285 0.564715 Ce\n0.579676 0.579676 0.579676 Cd\n0.579676 0.579676 0.260972 Cd\n0.579676 0.260972 0.579676 Cd\n0.260972 0.579676 0.579676 Cd\n0.143328 0.143328 0.143328 Pd\n0.143328 0.143328 0.570015 Pd\n0.143328 0.570015 0.143328 Pd\n0.570015 0.143328 0.143328 Pd\n",
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{
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"structure_string": "Sr28 Ca4 Mn12 Fe20 O80\n1.0\n0.019740 -0.012349 11.183617\n11.342171 0.005129 0.020658\n-5.674028 15.862299 -5.619250\nSr Ca Mn Fe O\n28 4 12 20 80\ndirect\n0.306995 0.059308 0.608093 Sr\n0.307342 0.559230 0.608225 Sr\n0.807224 0.059528 0.608236 Sr\n0.805615 0.563991 0.108755 Sr\n0.807121 0.559194 0.608453 Sr\n0.196572 0.436045 0.390135 Sr\n0.198977 0.441725 0.892758 Sr\n0.198062 0.938074 0.389416 Sr\n0.199146 0.941074 0.892764 Sr\n0.698282 0.438267 0.391649 Sr\n0.699491 0.441788 0.892518 Sr\n0.697900 0.939698 0.390237 Sr\n0.699820 0.940754 0.892935 Sr\n0.057189 0.295212 0.109914 Sr\n0.056819 0.298570 0.607862 Sr\n0.057430 0.799285 0.608433 Sr\n0.556641 0.295714 0.108928 Sr\n0.557283 0.298887 0.608078 Sr\n0.557220 0.799918 0.110128 Sr\n0.557174 0.799170 0.608100 Sr\n0.446138 0.199621 0.388530 Sr\n0.448539 0.200872 0.892452 Sr\n0.445324 0.700513 0.388371 Sr\n0.448933 0.701883 0.892683 Sr\n0.946958 0.198548 0.387784 Sr\n0.949641 0.200831 0.892768 Sr\n0.946578 0.703476 0.390551 Sr\n0.949624 0.702320 0.892981 Sr\n0.302598 0.062690 0.105220 Ca\n0.303527 0.564137 0.105366 Ca\n0.806303 0.062341 0.106351 Ca\n0.057337 0.790694 0.105725 Ca\n0.111296 0.097460 0.750800 Mn\n0.110883 0.597454 0.750727 Mn\n0.608272 0.094115 0.247955 Mn\n0.611163 0.096924 0.750579 Mn\n0.611254 0.597648 0.750702 Mn\n0.358959 0.401075 0.247741 Mn\n0.360964 0.403368 0.750640 Mn\n0.355158 0.903673 0.246287 Mn\n0.361367 0.903414 0.750710 Mn\n0.861311 0.403534 0.750773 Mn\n0.860762 0.902540 0.248123 Mn\n0.861552 0.903250 0.750850 Mn\n0.007319 0.001723 0.005070 Fe\n0.003591 0.000378 0.499241 Fe\n0.006035 0.501842 0.002537 Fe\n0.004083 0.499549 0.500006 Fe\n0.505695 0.001268 0.003437 Fe\n0.503187 0.000182 0.499370 Fe\n0.504494 0.501595 0.001888 Fe\n0.503405 0.500440 0.499712 Fe\n0.255153 0.251962 0.002888 Fe\n0.254250 0.249850 0.500176 Fe\n0.255393 0.752514 0.004070 Fe\n0.254090 0.750214 0.500157 Fe\n0.754663 0.249468 0.001068 Fe\n0.752932 0.249173 0.499170 Fe\n0.756708 0.753438 0.003813 Fe\n0.753874 0.750635 0.500431 Fe\n0.106365 0.084977 0.245929 Fe\n0.109205 0.589743 0.248922 Fe\n0.605491 0.590021 0.247870 Fe\n0.857579 0.407082 0.249233 Fe\n0.124820 0.122912 0.492703 O\n0.126561 0.121952 0.993979 O\n0.123584 0.621885 0.491709 O\n0.126175 0.624023 0.995771 O\n0.624342 0.122875 0.493710 O\n0.627038 0.122811 0.995483 O\n0.624514 0.622898 0.492401 O\n0.624715 0.622992 0.992694 O\n0.135973 0.383039 0.011861 O\n0.131613 0.376903 0.506298 O\n0.134791 0.880380 0.013449 O\n0.130953 0.876857 0.505610 O\n0.632417 0.377733 0.008972 O\n0.630780 0.377669 0.505955 O\n0.635166 0.880925 0.009172 O\n0.630345 0.876754 0.505256 O\n0.374117 0.121161 0.492732 O\n0.375507 0.121760 0.995531 O\n0.373969 0.621103 0.492412 O\n0.374727 0.621106 0.995636 O\n0.874776 0.121333 0.493565 O\n0.875292 0.119828 0.995322 O\n0.873808 0.620007 0.491421 O\n0.878435 0.623831 0.995996 O\n0.382032 0.384171 0.011337 O\n0.381375 0.378960 0.506112 O\n0.380630 0.883111 0.010021 O\n0.381538 0.879075 0.506348 O\n0.883150 0.380749 0.009650 O\n0.880724 0.378762 0.505525 O\n0.886394 0.883189 0.013416 O\n0.881641 0.879126 0.506756 O\n0.090511 0.096096 0.139550 O\n0.076131 0.085702 0.636319 O\n0.085812 0.602920 0.141708 O\n0.075172 0.585669 0.635806 O\n0.580347 0.085380 0.135693 O\n0.575525 0.085542 0.636201 O\n0.584770 0.596411 0.139900 O\n0.575482 0.585998 0.636008 O\n0.439295 0.416792 0.362517 O\n0.439140 0.413992 0.864825 O\n0.436223 0.917824 0.361910 O\n0.439747 0.914606 0.864731 O\n0.940055 0.404286 0.359401 O\n0.940407 0.414759 0.865195 O\n0.940058 0.916810 0.363559 O\n0.940155 0.913624 0.864806 O\n0.325535 0.290913 0.136766 O\n0.325981 0.300466 0.636206 O\n0.326136 0.790558 0.136087 O\n0.325307 0.800219 0.635883 O\n0.831057 0.286981 0.141679 O\n0.825742 0.301089 0.636367 O\n0.827728 0.797536 0.135710 O\n0.825592 0.800159 0.635921 O\n0.190923 0.198622 0.357099 O\n0.189899 0.200870 0.865116 O\n0.190947 0.703953 0.358828 O\n0.189050 0.700152 0.864860 O\n0.685489 0.198012 0.363034 O\n0.690261 0.199927 0.865061 O\n0.688233 0.703773 0.358045 O\n0.691189 0.700677 0.864526 O\n0.430915 0.059985 0.240996 O\n0.441707 0.062138 0.750476 O\n0.432131 0.556154 0.241424 O\n0.441975 0.562183 0.750710 O\n0.934060 0.060408 0.241940 O\n0.941783 0.062072 0.750567 O\n0.936272 0.559127 0.248588 O\n0.941750 0.562206 0.750683 O\n0.183347 0.436223 0.249448 O\n0.191703 0.438294 0.750327 O\n0.175176 0.926297 0.242218 O\n0.191921 0.938241 0.750631 O\n0.685464 0.437959 0.249744 O\n0.691824 0.438115 0.750383 O\n0.689957 0.938374 0.249992 O\n0.691960 0.938158 0.750472 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Mn",
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"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.680277331020561,
"density_atomic": 0.0715844567872741,
"volume": 2011.6098726280977,
"volume_molar": 8.41263736609172,
"formula_full": "Sr28 Ca4 Mn12 Fe20 O80",
"formula_reduced": "Sr7CaMn3(FeO4)5",
"formula_anonymous": "AB3C5D7E20",
"energy": -1078.3101438899998,
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"energy_uncorrected": -958.21414389,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 147.5949602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.717000Z",
"spacegroup": 1
},
{
"id": "mp-1228982",
"created_at": "2022-09-04T14:46:56.121621Z",
"structure_string": "Cs2 Mn2 Fe2 F12\n1.0\n-3.800183 3.815780 5.403029\n3.800183 -3.815780 5.403029\n3.800183 3.815780 -5.403029\nCs Mn Fe F\n2 2 2 12\ndirect\n0.370244 0.620244 0.750000 Cs\n0.629756 0.379756 0.250000 Cs\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.304874 0.054874 0.250000 F\n0.917585 0.667585 0.250000 F\n0.335905 0.694844 0.274230 F\n0.920614 0.061675 0.225770 F\n0.335905 0.061675 0.641061 F\n0.920614 0.694844 0.858939 F\n0.695126 0.945126 0.750000 F\n0.082415 0.332415 0.750000 F\n0.664095 0.305156 0.725770 F\n0.079386 0.938325 0.774230 F\n0.664095 0.938325 0.358939 F\n0.079386 0.305156 0.141061 F\n",
"nsites": 18,
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"elements": [
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"Fe",
"F"
],
"chemical_system": "Cs-F-Fe-Mn",
"density": 3.7904197461716698,
"density_atomic": 0.057436421908615365,
"volume": 313.38999543946227,
"volume_molar": 10.484881473956667,
"formula_full": "Cs2 Mn2 Fe2 F12",
"formula_reduced": "CsMnFeF6",
"formula_anonymous": "ABCD6",
"energy": -112.05559269,
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"updated_at": "2021-11-28T01:37:50.210000Z",
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},
{
"id": "mp-1200874",
"created_at": "2022-09-04T14:46:58.850670Z",
"structure_string": "Ce16 Mg8 Ni16\n1.0\n7.569322 0.000000 0.000000\n0.000000 10.421412 0.000000\n0.000000 0.501206 10.412134\nCe Mg Ni\n16 8 16\ndirect\n0.665890 0.168159 0.672255 Ce\n0.165890 0.831841 0.827745 Ce\n0.334110 0.831841 0.327745 Ce\n0.834110 0.168159 0.172255 Ce\n0.670978 0.415906 0.417899 Ce\n0.170978 0.584094 0.082101 Ce\n0.329022 0.584094 0.582101 Ce\n0.829022 0.415906 0.917899 Ce\n0.168649 0.084961 0.586860 Ce\n0.668649 0.915039 0.913140 Ce\n0.831351 0.915039 0.413140 Ce\n0.331351 0.084961 0.086860 Ce\n0.332740 0.332764 0.836551 Ce\n0.832740 0.667236 0.663449 Ce\n0.667260 0.667236 0.163449 Ce\n0.167260 0.332764 0.336551 Ce\n0.500617 0.122941 0.379434 Mg\n0.000617 0.877059 0.120566 Mg\n0.499383 0.877059 0.620566 Mg\n0.999383 0.122941 0.879434 Mg\n0.500493 0.374114 0.128761 Mg\n0.000493 0.625886 0.371239 Mg\n0.499507 0.625886 0.871239 Mg\n0.999507 0.374114 0.628761 Mg\n0.872460 0.188572 0.449723 Ni\n0.372460 0.811428 0.050277 Ni\n0.127540 0.811428 0.550277 Ni\n0.627540 0.188572 0.949723 Ni\n0.625904 0.687037 0.438671 Ni\n0.125904 0.312963 0.061329 Ni\n0.374096 0.312963 0.561329 Ni\n0.874096 0.687037 0.938671 Ni\n0.630408 0.942395 0.184797 Ni\n0.130408 0.057605 0.315203 Ni\n0.369592 0.057605 0.815203 Ni\n0.869592 0.942395 0.684797 Ni\n0.870276 0.443380 0.189467 Ni\n0.370276 0.556620 0.310533 Ni\n0.129724 0.556620 0.810533 Ni\n0.629724 0.443380 0.689467 Ni\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Mg",
"Ni"
],
"chemical_system": "Ce-Mg-Ni",
"density": 6.824169626977218,
"density_atomic": 0.048700867405412344,
"volume": 821.340607078276,
"volume_molar": 12.365571869323077,
"formula_full": "Ce16 Mg8 Ni16",
"formula_reduced": "Ce2MgNi2",
"formula_anonymous": "AB2C2",
"energy": -212.75548872,
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"updated_at": "2021-11-28T01:37:45.887000Z",
"spacegroup": 14
},
{
"id": "mp-1234737",
"created_at": "2022-09-04T14:46:57.368908Z",
"structure_string": "Ba2 Mg1 Mo4 P8 O28\n1.0\n7.778332 0.016601 1.401496\n-0.092850 7.830074 1.475113\n0.070444 0.166355 10.393276\nBa Mg Mo P O\n2 1 4 8 28\ndirect\n0.005176 0.508060 0.052283 Ba\n0.488063 0.986461 0.541140 Ba\n0.826609 0.389074 0.755767 Mg\n0.992868 0.991275 0.487667 Mo\n0.023526 0.013029 0.002419 Mo\n0.466102 0.546932 0.248337 Mo\n0.466594 0.451370 0.769218 Mo\n0.819196 0.717621 0.315304 P\n0.272733 0.193814 0.194727 P\n0.164374 0.262083 0.663098 P\n0.775373 0.802290 0.806595 P\n0.725220 0.358004 0.461862 P\n0.638928 0.262625 0.057973 P\n0.246495 0.637165 0.532480 P\n0.387464 0.760990 0.946303 P\n0.959636 0.748600 0.192629 O\n0.212955 0.056442 0.319218 O\n0.017907 0.238611 0.785228 O\n0.803791 0.924308 0.668821 O\n0.634811 0.727081 0.289969 O\n0.270495 0.378209 0.219447 O\n0.344767 0.233461 0.692163 O\n0.817804 0.614079 0.801019 O\n0.832868 0.822593 0.421535 O\n0.175904 0.192296 0.080196 O\n0.141923 0.159478 0.558678 O\n0.857146 0.853291 0.913926 O\n0.851227 0.511271 0.377144 O\n0.476419 0.149293 0.146651 O\n0.415889 0.741950 0.088650 O\n0.277532 0.644966 0.384001 O\n0.621407 0.292820 0.908269 O\n0.703534 0.370442 0.610679 O\n0.333064 0.588165 0.916666 O\n0.408491 0.629656 0.596245 O\n0.643899 0.434129 0.105236 O\n0.129933 0.466820 0.604413 O\n0.258960 0.897508 0.907427 O\n0.145456 0.791571 0.570597 O\n0.802775 0.167421 0.079516 O\n0.812264 0.191048 0.435491 O\n0.564702 0.819994 0.840018 O\n0.552391 0.365374 0.413495 O\n",
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],
"chemical_system": "Ba-Mg-Mo-O-P",
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"density_atomic": 0.06821976012249485,
"volume": 630.3159073381312,
"volume_molar": 8.827560737807774,
"formula_full": "Ba2 Mg1 Mo4 P8 O28",
"formula_reduced": "Ba2MgMo4(P2O7)4",
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"energy": -343.0239552,
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"updated_at": "2021-11-28T01:37:50.426000Z",
"spacegroup": 1
},
{
"id": "mp-559959",
"created_at": "2022-09-04T14:46:59.082084Z",
"structure_string": "Rb2 Co1 F4\n1.0\n-2.101867 2.101867 6.938967\n2.101867 -2.101867 6.938967\n2.101867 2.101867 -6.938967\nRb Co F\n2 1 4\ndirect\n0.645246 0.645246 0.000000 Rb\n0.354754 0.354754 0.000000 Rb\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.853290 0.853290 0.000000 F\n0.146710 0.146710 0.000000 F\n",
"nsites": 7,
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"elements": [
"Rb",
"Co",
"F"
],
"chemical_system": "Co-F-Rb",
"density": 4.1419983707683325,
"density_atomic": 0.05708641406161816,
"volume": 122.62111949165896,
"volume_molar": 10.54916631039357,
"formula_full": "Rb2 Co1 F4",
"formula_reduced": "Rb2CoF4",
"formula_anonymous": "AB2C4",
"energy": -34.95181938,
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"energy_above_hull": null,
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"energy_uncorrected": -31.46581938,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.837000Z",
"spacegroup": 139
}
]
}