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{
"id": "mp-705312",
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"structure_string": "Li12 Fe12 P12 O48\n1.0\n5.620097 0.000000 0.000000\n0.000000 8.378116 0.000000\n0.000000 0.000000 18.732645\nLi Fe P O\n12 12 12 48\ndirect\n0.744978 0.083908 0.082632 Li\n0.729536 0.087086 0.749152 Li\n0.244978 0.583908 0.417368 Li\n0.731921 0.086170 0.415685 Li\n0.729536 0.412914 0.249152 Li\n0.731921 0.413830 0.915685 Li\n0.229536 0.587086 0.750848 Li\n0.231921 0.913830 0.584315 Li\n0.244978 0.916092 0.917368 Li\n0.231921 0.586170 0.084315 Li\n0.229536 0.912914 0.250848 Li\n0.744978 0.416092 0.582632 Li\n0.736168 0.751221 0.666557 Fe\n0.736168 0.748779 0.166557 Fe\n0.736702 0.747921 0.333264 Fe\n0.236702 0.247921 0.166736 Fe\n0.236702 0.252079 0.666736 Fe\n0.734827 0.750940 0.499794 Fe\n0.236168 0.251221 0.833443 Fe\n0.234827 0.250940 0.000206 Fe\n0.234827 0.249060 0.500206 Fe\n0.236168 0.248779 0.333443 Fe\n0.736702 0.752079 0.833264 Fe\n0.734827 0.749060 0.999794 Fe\n0.737806 0.097986 0.249644 P\n0.737806 0.402014 0.749644 P\n0.736248 0.100304 0.916403 P\n0.736248 0.399696 0.416403 P\n0.733890 0.398907 0.082725 P\n0.733890 0.101093 0.582725 P\n0.233890 0.601093 0.917275 P\n0.236248 0.899696 0.083597 P\n0.237806 0.597986 0.250356 P\n0.233890 0.898907 0.417275 P\n0.236248 0.600304 0.583597 P\n0.237806 0.902014 0.750356 P\n0.015519 0.787118 0.750252 O\n0.958244 0.285054 0.416755 O\n0.461501 0.789038 0.750057 O\n0.733363 0.997645 0.514632 O\n0.458244 0.785054 0.083245 O\n0.011305 0.714782 0.916840 O\n0.733363 0.502355 0.014632 O\n0.236164 0.493951 0.182601 O\n0.458244 0.714946 0.583245 O\n0.958244 0.214946 0.916755 O\n0.736837 0.501976 0.348124 O\n0.735990 0.503218 0.150465 O\n0.237877 0.005291 0.818375 O\n0.511305 0.214782 0.583160 O\n0.236837 0.001976 0.151876 O\n0.511305 0.285218 0.083160 O\n0.515519 0.212882 0.249748 O\n0.235990 0.496782 0.849535 O\n0.011305 0.785218 0.416840 O\n0.237877 0.494709 0.318375 O\n0.233363 0.002355 0.485368 O\n0.233363 0.497645 0.985368 O\n0.735990 0.996782 0.650465 O\n0.012294 0.786369 0.083364 O\n0.735466 0.504598 0.483884 O\n0.737877 0.505291 0.681625 O\n0.961501 0.210962 0.249943 O\n0.457198 0.715046 0.917099 O\n0.735466 0.995402 0.983884 O\n0.461501 0.710962 0.250057 O\n0.957198 0.284954 0.082901 O\n0.235990 0.003218 0.349535 O\n0.236164 0.006049 0.682601 O\n0.235466 0.004598 0.016116 O\n0.961501 0.289038 0.749943 O\n0.012294 0.713631 0.583364 O\n0.457198 0.784954 0.417099 O\n0.736164 0.993951 0.317399 O\n0.736837 0.998024 0.848124 O\n0.236837 0.498024 0.651876 O\n0.515519 0.287118 0.749748 O\n0.957198 0.215046 0.582901 O\n0.235466 0.495402 0.516116 O\n0.736164 0.506049 0.817399 O\n0.737877 0.994709 0.181625 O\n0.015519 0.712882 0.250252 O\n0.512294 0.286369 0.416636 O\n0.512294 0.213631 0.916636 O\n",
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"formula_full": "Li12 Fe12 P12 O48",
"formula_reduced": "LiFePO4",
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"updated_at": "2021-11-28T01:34:47.154000Z",
"spacegroup": 33
},
{
"id": "mp-1213544",
"created_at": "2022-09-04T14:40:05.940740Z",
"structure_string": "Er4 P8 O40\n1.0\n6.737131 0.000000 0.000000\n0.000000 10.358534 0.000000\n0.000000 0.000000 12.639080\nEr P O\n4 8 40\ndirect\n0.250000 0.238811 0.250000 Er\n0.750000 0.761189 0.750000 Er\n0.250000 0.261189 0.750000 Er\n0.750000 0.738811 0.250000 Er\n0.028412 0.498153 0.092753 P\n0.971588 0.501847 0.907247 P\n0.028412 0.001847 0.907247 P\n0.471588 0.001847 0.592753 P\n0.971588 0.998153 0.092753 P\n0.528412 0.998153 0.407247 P\n0.471588 0.498153 0.407247 P\n0.528412 0.501847 0.592753 P\n0.135930 0.564562 0.989408 O\n0.864070 0.435438 0.010592 O\n0.135930 0.935438 0.010592 O\n0.364070 0.935438 0.489408 O\n0.864070 0.064562 0.989408 O\n0.635930 0.064562 0.510592 O\n0.364070 0.564562 0.510592 O\n0.635930 0.435438 0.489408 O\n0.062630 0.095792 0.165245 O\n0.937370 0.904208 0.834755 O\n0.062630 0.404208 0.834755 O\n0.437370 0.404208 0.665245 O\n0.937370 0.595792 0.165245 O\n0.562630 0.595792 0.334755 O\n0.437370 0.095792 0.334755 O\n0.562630 0.904208 0.665245 O\n0.567751 0.268458 0.164455 O\n0.432249 0.731542 0.835545 O\n0.567751 0.231542 0.835545 O\n0.932249 0.231542 0.664455 O\n0.432249 0.768458 0.164455 O\n0.067751 0.768458 0.335545 O\n0.932249 0.268458 0.335545 O\n0.067751 0.731542 0.664455 O\n0.460971 0.204356 0.097651 O\n0.539029 0.795644 0.902349 O\n0.460971 0.295644 0.902349 O\n0.039029 0.295644 0.597651 O\n0.539029 0.704356 0.097651 O\n0.960971 0.704356 0.402349 O\n0.039029 0.204356 0.402349 O\n0.960971 0.795644 0.597651 O\n0.155979 0.396816 0.142403 O\n0.844021 0.603184 0.857597 O\n0.155979 0.103184 0.857597 O\n0.344021 0.103184 0.642403 O\n0.844021 0.896816 0.142403 O\n0.655979 0.896816 0.357597 O\n0.344021 0.396816 0.357597 O\n0.655979 0.603184 0.642403 O\n",
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"volume": 882.0409547915748,
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"formula_full": "Er4 P8 O40",
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"updated_at": "2021-11-28T01:34:45.479000Z",
"spacegroup": 52
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{
"id": "mp-1212252",
"created_at": "2022-09-04T14:40:22.607728Z",
"structure_string": "Ho10 In20 Pd10\n1.0\n-6.936017 6.936017 4.583500\n6.936017 -6.936017 4.583500\n6.936017 6.936017 -4.583500\nHo In Pd\n10 20 10\ndirect\n0.330257 0.611537 0.718720 Ho\n0.892817 0.611537 0.281280 Ho\n0.611537 0.892817 0.281280 Ho\n0.611537 0.330257 0.718720 Ho\n0.324382 0.921265 0.000000 Ho\n0.921265 0.324382 0.000000 Ho\n0.921265 0.921265 0.596884 Ho\n0.324382 0.324382 0.403116 Ho\n0.542333 0.542333 0.000000 Ho\n0.004682 0.004682 0.000000 Ho\n0.731755 0.224976 0.208867 In\n0.016109 0.522888 0.791133 In\n0.224976 0.016109 0.493221 In\n0.731755 0.522888 0.506779 In\n0.522888 0.731755 0.506779 In\n0.016109 0.224976 0.493221 In\n0.224976 0.731755 0.208867 In\n0.522888 0.016109 0.791133 In\n0.752752 0.135135 0.617617 In\n0.517518 0.135135 0.382383 In\n0.135135 0.517518 0.382383 In\n0.135135 0.752752 0.617617 In\n0.641670 0.907001 0.000000 In\n0.907001 0.641670 0.000000 In\n0.907001 0.907001 0.265331 In\n0.641670 0.641670 0.734669 In\n0.119303 0.280715 0.838588 In\n0.442126 0.280715 0.161412 In\n0.280715 0.442126 0.161412 In\n0.280715 0.119303 0.838588 In\n0.885598 0.385598 0.500000 Pd\n0.385598 0.885598 0.500000 Pd\n0.627185 0.305320 0.000000 Pd\n0.305320 0.627185 0.000000 Pd\n0.305320 0.305320 0.678135 Pd\n0.627185 0.627185 0.321865 Pd\n0.760499 0.973511 0.786989 Pd\n0.186522 0.973511 0.213011 Pd\n0.973511 0.186522 0.213011 Pd\n0.973511 0.760499 0.786989 Pd\n",
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{
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"structure_string": "Rb4 Sn12 As12\n1.0\n0.000000 -4.186493 0.000000\n-10.531583 0.000000 0.000000\n0.000000 0.000000 -20.004360\nRb Sn As\n4 12 12\ndirect\n0.750000 0.288125 0.959928 Rb\n0.750000 0.788126 0.540072 Rb\n0.250000 0.711874 0.040072 Rb\n0.250000 0.211874 0.459928 Rb\n0.750000 0.180934 0.651725 Sn\n0.750000 0.680934 0.848275 Sn\n0.250000 0.819066 0.348275 Sn\n0.250000 0.319066 0.151725 Sn\n0.750000 0.101923 0.258633 Sn\n0.750000 0.601923 0.241367 Sn\n0.250000 0.898077 0.741367 Sn\n0.250000 0.398077 0.758633 Sn\n0.750000 0.978503 0.124321 Sn\n0.750000 0.478503 0.375679 Sn\n0.250000 0.021497 0.875679 Sn\n0.250000 0.521497 0.624321 Sn\n0.750000 0.472713 0.123986 As\n0.750000 0.972713 0.376014 As\n0.250000 0.527287 0.876014 As\n0.250000 0.027287 0.623986 As\n0.750000 0.380735 0.572093 As\n0.750000 0.880735 0.927907 As\n0.250000 0.619265 0.427907 As\n0.250000 0.119265 0.072093 As\n0.750000 0.237089 0.781459 As\n0.750000 0.737089 0.718541 As\n0.250000 0.762911 0.218541 As\n0.250000 0.262911 0.281459 As\n",
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"formula_full": "Rb4 Sn12 As12",
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{
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"created_at": "2022-09-04T14:46:19.959205Z",
"structure_string": "Al8 P8 H36 N4 O44\n1.0\n9.664208 0.000000 0.000000\n0.000000 9.647707 0.000000\n0.000000 7.337386 9.459527\nAl P H N O\n8 8 36 4 44\ndirect\n0.769333 0.292998 0.814820 Al\n0.269333 0.707002 0.685180 Al\n0.230667 0.707002 0.185180 Al\n0.730667 0.292998 0.314820 Al\n0.535960 0.987244 0.127759 Al\n0.035960 0.012756 0.372241 Al\n0.464040 0.012756 0.872241 Al\n0.964040 0.987244 0.627759 Al\n0.691921 0.159447 0.635443 P\n0.191921 0.840553 0.864557 P\n0.308079 0.840553 0.364557 P\n0.808079 0.159447 0.135443 P\n0.464495 0.349166 0.848893 P\n0.964495 0.650834 0.651107 P\n0.535505 0.650834 0.151107 P\n0.035505 0.349166 0.348893 P\n0.638917 0.560820 0.857655 H\n0.138917 0.439180 0.642345 H\n0.361083 0.439180 0.142345 H\n0.861083 0.560820 0.357655 H\n0.777927 0.678372 0.831705 H\n0.277927 0.321628 0.668295 H\n0.222073 0.321628 0.168295 H\n0.722073 0.678372 0.331705 H\n0.729647 0.501862 0.998789 H\n0.229647 0.498138 0.501211 H\n0.270353 0.498138 0.001211 H\n0.770353 0.501862 0.498789 H\n0.634799 0.688547 0.913202 H\n0.134799 0.311453 0.586798 H\n0.365201 0.311453 0.086798 H\n0.865201 0.688547 0.413202 H\n0.959837 0.092387 0.810889 H\n0.459837 0.907613 0.689111 H\n0.040163 0.907613 0.189111 H\n0.540163 0.092387 0.310889 H\n0.865894 0.650661 0.113901 H\n0.365894 0.349339 0.386099 H\n0.134106 0.349339 0.886099 H\n0.634106 0.650661 0.613901 H\n0.914395 0.807544 0.958660 H\n0.799822 0.960849 0.480204 H\n0.085605 0.192456 0.041340 H\n0.585605 0.807544 0.458660 H\n0.012800 0.165186 0.896644 H\n0.512800 0.834814 0.603356 H\n0.987200 0.834814 0.103356 H\n0.487200 0.165186 0.396644 H\n0.700178 0.960849 0.980204 H\n0.200178 0.039151 0.519796 H\n0.299822 0.039151 0.019796 H\n0.414395 0.192456 0.541340 H\n0.194759 0.389890 0.600021 N\n0.305241 0.389890 0.100021 N\n0.805241 0.610110 0.399979 N\n0.694759 0.610110 0.899979 N\n0.550621 0.069841 0.707678 O\n0.586664 0.755326 0.203203 O\n0.913336 0.755326 0.703203 O\n0.413336 0.244674 0.796797 O\n0.772017 0.290873 0.164671 O\n0.272017 0.709127 0.335329 O\n0.227983 0.709127 0.835329 O\n0.727983 0.290873 0.664671 O\n0.823015 0.265299 0.975209 O\n0.323015 0.734701 0.524791 O\n0.176985 0.734701 0.024791 O\n0.676985 0.265299 0.475209 O\n0.475585 0.223700 0.013787 O\n0.197182 0.984473 0.304600 O\n0.302818 0.984473 0.804600 O\n0.802818 0.015527 0.695400 O\n0.949379 0.069841 0.207678 O\n0.449379 0.930159 0.292322 O\n0.050621 0.930159 0.792322 O\n0.086664 0.244674 0.296797 O\n0.865172 0.057931 0.445637 O\n0.365172 0.942069 0.054363 O\n0.134828 0.942069 0.554363 O\n0.634828 0.057931 0.945637 O\n0.367327 0.498351 0.805549 O\n0.867327 0.501649 0.694451 O\n0.632673 0.501649 0.194451 O\n0.132673 0.498351 0.305549 O\n0.569156 0.150035 0.352244 O\n0.069156 0.849965 0.147756 O\n0.430844 0.849965 0.647756 O\n0.930844 0.150035 0.852244 O\n0.610931 0.426380 0.785841 O\n0.110931 0.573620 0.714159 O\n0.389069 0.573620 0.214159 O\n0.889069 0.426380 0.285841 O\n0.634359 0.780037 0.542210 O\n0.134359 0.219963 0.957790 O\n0.365641 0.219963 0.457790 O\n0.865641 0.780037 0.042210 O\n0.975585 0.776300 0.486213 O\n0.524415 0.776300 0.986213 O\n0.024415 0.223700 0.513787 O\n0.697182 0.015527 0.195400 O\n",
"nsites": 100,
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"formula_full": "Al8 P8 H36 N4 O44",
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{
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"id": "mp-729027",
"created_at": "2022-09-04T14:42:12.909907Z",
"structure_string": "Na1 Mn6 Al3 H42 S2 O38\n1.0\n11.387089 -4.800838 0.000000\n11.387089 4.800838 0.000000\n9.363039 0.000000 8.065193\nNa Mn Al H S O\n1 6 3 42 2 38\ndirect\n0.000000 0.000000 0.000000 Na\n0.166110 0.496349 0.833801 Mn\n0.833801 0.166110 0.496349 Mn\n0.496349 0.833801 0.166110 Mn\n0.833890 0.503651 0.166199 Mn\n0.166199 0.833890 0.503651 Mn\n0.503651 0.166199 0.833890 Mn\n0.835960 0.835960 0.835960 Al\n0.164040 0.164040 0.164040 Al\n0.500000 0.500000 0.500000 Al\n0.039975 0.326259 0.310136 H\n0.310136 0.039975 0.326259 H\n0.326259 0.310136 0.039975 H\n0.960025 0.673741 0.689864 H\n0.689864 0.960025 0.673741 H\n0.673741 0.689864 0.960025 H\n0.007804 0.979084 0.699409 H\n0.699409 0.007804 0.979084 H\n0.979084 0.699409 0.007804 H\n0.992196 0.020916 0.300591 H\n0.300591 0.992196 0.020916 H\n0.020916 0.300591 0.992196 H\n0.362677 0.626551 0.689835 H\n0.689835 0.362677 0.626551 H\n0.626551 0.689835 0.362677 H\n0.637323 0.373449 0.310165 H\n0.310165 0.637323 0.373449 H\n0.373449 0.310165 0.637323 H\n0.470088 0.638009 0.784313 H\n0.784313 0.470088 0.638009 H\n0.638009 0.784313 0.470088 H\n0.529912 0.361991 0.215687 H\n0.215687 0.529912 0.361991 H\n0.361991 0.215687 0.529912 H\n0.348721 0.549673 0.939603 H\n0.939603 0.348721 0.549673 H\n0.549673 0.939603 0.348721 H\n0.651279 0.450327 0.060397 H\n0.060397 0.651279 0.450327 H\n0.450327 0.060397 0.651279 H\n0.209324 0.853954 0.777320 H\n0.777320 0.209324 0.853954 H\n0.853954 0.777320 0.209324 H\n0.790676 0.146046 0.222680 H\n0.222680 0.790676 0.146046 H\n0.146046 0.222680 0.790676 H\n0.199334 0.029864 0.631727 H\n0.631727 0.199334 0.029864 H\n0.029864 0.631727 0.199334 H\n0.800666 0.970136 0.368273 H\n0.368273 0.800666 0.970136 H\n0.970136 0.368273 0.800666 H\n0.295326 0.295326 0.295326 S\n0.704674 0.704674 0.704674 S\n0.659353 0.659353 0.659353 O\n0.340647 0.340647 0.340647 O\n0.113953 0.392313 0.335165 O\n0.335165 0.113953 0.392313 O\n0.392313 0.335165 0.113953 O\n0.886047 0.607687 0.664835 O\n0.664835 0.886047 0.607687 O\n0.607687 0.664835 0.886047 O\n0.000723 0.295033 0.292139 O\n0.292139 0.000723 0.295033 O\n0.295033 0.292139 0.000723 O\n0.999277 0.704967 0.707861 O\n0.707861 0.999277 0.704967 O\n0.704967 0.707861 0.999277 O\n0.965162 0.964655 0.667800 O\n0.667800 0.965162 0.964655 O\n0.964655 0.667800 0.965162 O\n0.034838 0.035345 0.332200 O\n0.332200 0.034838 0.035345 O\n0.035345 0.332200 0.034838 O\n0.334080 0.621447 0.636709 O\n0.636709 0.334080 0.621447 O\n0.621447 0.636709 0.334080 O\n0.665920 0.378553 0.363291 O\n0.363291 0.665920 0.378553 O\n0.378553 0.363291 0.665920 O\n0.363987 0.640914 0.828281 O\n0.828281 0.363987 0.640914 O\n0.640914 0.828281 0.363987 O\n0.636013 0.359086 0.171719 O\n0.171719 0.636013 0.359086 O\n0.359086 0.171719 0.636013 O\n0.131142 0.972538 0.744131 O\n0.744131 0.131142 0.972538 O\n0.972538 0.744131 0.131142 O\n0.868858 0.027462 0.255869 O\n0.255869 0.868858 0.027462 O\n0.027462 0.255869 0.868858 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-Mn-Na-O-S",
"density": 2.161810991510924,
"density_atomic": 0.10433098335648004,
"volume": 881.8089990166458,
"volume_molar": 5.7721499081662415,
"formula_full": "Na1 Mn6 Al3 H42 S2 O38",
"formula_reduced": "NaMn6Al3H42(SO19)2",
"formula_anonymous": "AB2C3D6E38F42",
"energy": -557.85975133,
"energy_per_atom": -6.0636929492391305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.74575133,
"band_gap": 2.5885,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.341000Z",
"spacegroup": 148
}
]
}