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{
"id": "mp-1199974",
"created_at": "2022-09-04T14:42:04.521778Z",
"structure_string": "Al24 Pb40 F152\n1.0\n0.000000 0.000000 7.311965\n20.479415 0.000000 -0.000000\n-0.000000 20.479415 0.000000\nAl Pb F\n24 40 152\ndirect\n0.757156 0.750000 0.750000 Al\n0.242844 0.250000 0.250000 Al\n0.251969 0.750000 0.750000 Al\n0.748031 0.250000 0.250000 Al\n0.746866 0.250000 0.750000 Al\n0.746866 0.750000 0.250000 Al\n0.253134 0.750000 0.250000 Al\n0.253134 0.250000 0.750000 Al\n0.990812 0.833080 0.508529 Al\n0.990812 0.666920 0.991471 Al\n0.990812 0.508529 0.666920 Al\n0.990812 0.991471 0.833080 Al\n0.009188 0.166920 0.491471 Al\n0.009188 0.333080 0.008529 Al\n0.009188 0.491471 0.333080 Al\n0.009188 0.008529 0.166920 Al\n0.505641 0.991213 0.334725 Al\n0.505641 0.508787 0.165275 Al\n0.505641 0.334725 0.508787 Al\n0.505641 0.165275 0.991213 Al\n0.494359 0.008787 0.665275 Al\n0.494359 0.491213 0.834725 Al\n0.494359 0.665275 0.491213 Al\n0.494359 0.834725 0.008787 Al\n0.988768 0.914551 0.673251 Pb\n0.988768 0.585449 0.826749 Pb\n0.988768 0.673251 0.585449 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F\n0.173512 0.347147 0.943286 F\n0.173512 0.556714 0.347147 F\n0.173512 0.943286 0.152853 F\n0.817027 0.809459 0.566919 F\n0.817027 0.690541 0.933081 F\n0.817027 0.566919 0.690541 F\n0.817027 0.933081 0.809459 F\n0.182973 0.190541 0.433081 F\n0.182973 0.309459 0.066919 F\n0.182973 0.433081 0.309459 F\n0.182973 0.066919 0.190541 F\n0.022134 0.747250 0.486629 F\n0.022134 0.752750 0.013371 F\n0.022134 0.486629 0.752750 F\n0.022134 0.013371 0.747250 F\n0.977866 0.252750 0.513371 F\n0.977866 0.247250 0.986629 F\n0.977866 0.513371 0.247250 F\n0.977866 0.986629 0.252750 F\n0.959125 0.918750 0.533570 F\n0.959125 0.581250 0.966430 F\n0.959125 0.533570 0.581250 F\n0.959125 0.966430 0.918750 F\n0.040875 0.081250 0.466430 F\n0.040875 0.418750 0.033570 F\n0.040875 0.466430 0.418750 F\n0.040875 0.033570 0.081250 F\n0.485155 0.971277 0.422612 F\n0.485155 0.528723 0.077388 F\n0.485155 0.422612 0.528723 F\n0.485155 0.077388 0.971277 F\n0.514845 0.028723 0.577388 F\n0.514845 0.471277 0.922612 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F\n0.324062 0.830970 0.074028 F\n0.532165 0.008693 0.247904 F\n0.532165 0.491307 0.252096 F\n0.532165 0.247904 0.491307 F\n0.532165 0.252096 0.008693 F\n0.467835 0.991307 0.752096 F\n0.467835 0.508693 0.747904 F\n0.467835 0.752096 0.508693 F\n0.467835 0.747904 0.991307 F\n0.008380 0.979458 0.399066 F\n0.008380 0.520542 0.100934 F\n0.008380 0.399066 0.520542 F\n0.008380 0.100934 0.979458 F\n0.991620 0.020542 0.600934 F\n0.991620 0.479458 0.899066 F\n0.991620 0.600934 0.479458 F\n0.991620 0.899066 0.020542 F\n0.493615 0.894116 0.519468 F\n0.493615 0.605884 0.980532 F\n0.493615 0.519468 0.605884 F\n0.493615 0.980532 0.894116 F\n0.506385 0.105884 0.480532 F\n0.506385 0.394116 0.019468 F\n0.506385 0.480532 0.394116 F\n0.506385 0.019468 0.105884 F\n",
"nsites": 216,
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"elements": [
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"Pb",
"F"
],
"chemical_system": "Al-F-Pb",
"density": 6.402051029414362,
"density_atomic": 0.07043435692048923,
"volume": 3066.685200857793,
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"formula_full": "Al24 Pb40 F152",
"formula_reduced": "Al3Pb5F19",
"formula_anonymous": "A3B5C19",
"energy": -1222.093467,
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"updated_at": "2021-11-28T01:35:31.462000Z",
"spacegroup": 85
},
{
"id": "mp-541732",
"created_at": "2022-09-04T14:45:16.010982Z",
"structure_string": "Al6 Pb10 F38\n1.0\n-7.184880 7.184880 3.789691\n7.184880 -7.184880 3.789691\n7.184880 7.184880 -3.789691\nAl Pb F\n6 10 38\ndirect\n0.859511 0.359511 0.177984 Al\n0.359511 0.181527 0.500000 Al\n0.681527 0.859511 0.500000 Al\n0.181527 0.681527 0.822016 Al\n0.816743 0.816743 0.000000 Al\n0.316743 0.316743 0.000000 Al\n0.553106 0.254509 0.848508 Pb\n0.254509 0.406001 0.701403 Pb\n0.704598 0.553106 0.298597 Pb\n0.406001 0.704598 0.151492 Pb\n0.204598 0.906001 0.151492 Pb\n0.754509 0.053106 0.848508 Pb\n0.053106 0.204598 0.298597 Pb\n0.906001 0.754509 0.701403 Pb\n0.861549 0.361549 0.500000 Pb\n0.361549 0.861549 0.500000 Pb\n0.060959 0.423813 0.139542 F\n0.423813 0.284270 0.362854 F\n0.921416 0.060959 0.637146 F\n0.284270 0.921416 0.860458 F\n0.421416 0.784270 0.860458 F\n0.923813 0.560959 0.139542 F\n0.560959 0.421416 0.637146 F\n0.784270 0.923813 0.362854 F\n0.666225 0.291580 0.235994 F\n0.291580 0.055586 0.625355 F\n0.430231 0.666225 0.374645 F\n0.055586 0.430231 0.764006 F\n0.930231 0.555586 0.764006 F\n0.791580 0.166225 0.235994 F\n0.166225 0.930231 0.374645 F\n0.555586 0.791580 0.625355 F\n0.032165 0.532165 0.345875 F\n0.532165 0.186290 0.500000 F\n0.686290 0.032165 0.500000 F\n0.186290 0.686290 0.654125 F\n0.701017 0.201017 0.009785 F\n0.201017 0.191232 0.500000 F\n0.691232 0.701017 0.500000 F\n0.191232 0.691232 0.990215 F\n0.571582 0.571582 0.000000 F\n0.071582 0.071582 0.000000 F\n0.378192 0.439043 0.167122 F\n0.439043 0.271921 0.060852 F\n0.211070 0.378192 0.939148 F\n0.271921 0.211070 0.832878 F\n0.711070 0.771921 0.832878 F\n0.939043 0.878192 0.167122 F\n0.878192 0.711070 0.939148 F\n0.771921 0.939043 0.060852 F\n0.603496 0.103496 0.730508 F\n0.103496 0.372988 0.500000 F\n0.872988 0.603496 0.500000 F\n0.372988 0.872988 0.269492 F\n",
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],
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"density": 6.272281016381319,
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"volume": 782.5333039035445,
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"formula_full": "Al6 Pb10 F38",
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"formula_anonymous": "A3B5C19",
"energy": -305.84395624,
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"updated_at": "2021-11-28T01:36:54.771000Z",
"spacegroup": 108
},
{
"id": "mp-1197073",
"created_at": "2022-09-04T14:46:53.808305Z",
"structure_string": "Ba10 Al6 F38\n1.0\n-7.416255 7.416255 3.784182\n7.416255 -7.416255 3.784182\n7.416255 7.416255 -3.784182\nBa Al F\n10 6 38\ndirect\n0.759039 0.084469 0.843508 Ba\n0.240961 0.915531 0.156492 Ba\n0.915531 0.759039 0.674570 Ba\n0.084469 0.240961 0.325430 Ba\n0.285291 0.442965 0.728255 Ba\n0.714709 0.557035 0.271745 Ba\n0.557035 0.285291 0.842326 Ba\n0.442965 0.714709 0.157674 Ba\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.324253 0.158490 0.482743 Al\n0.675747 0.841510 0.517257 Al\n0.841510 0.324253 0.165763 Al\n0.158490 0.675747 0.834237 Al\n0.247456 0.247456 0.000000 Al\n0.752544 0.752544 0.000000 Al\n0.691256 0.629731 0.839459 F\n0.790272 0.851797 0.160541 F\n0.851797 0.691256 0.061525 F\n0.629731 0.790272 0.938475 F\n0.308744 0.370269 0.160541 F\n0.209728 0.148203 0.839459 F\n0.148203 0.308744 0.938475 F\n0.370269 0.209728 0.061525 F\n0.573072 0.366151 0.604157 F\n0.761994 0.968915 0.395843 F\n0.968915 0.573072 0.206921 F\n0.366151 0.761994 0.793079 F\n0.426928 0.633849 0.395843 F\n0.238006 0.031085 0.604157 F\n0.031085 0.426928 0.793079 F\n0.633849 0.238006 0.206921 F\n0.918846 0.054534 0.640974 F\n0.413560 0.277871 0.359026 F\n0.277871 0.918846 0.864311 F\n0.054534 0.413560 0.135689 F\n0.081154 0.945466 0.359026 F\n0.586440 0.722129 0.640974 F\n0.722129 0.081154 0.135689 F\n0.945466 0.586440 0.864311 F\n0.263955 0.264597 0.528552 F\n0.736045 0.735403 0.471448 F\n0.735403 0.263955 0.999358 F\n0.264597 0.736045 0.000642 F\n0.617789 0.950090 0.567879 F\n0.382211 0.049910 0.432121 F\n0.049910 0.617789 0.667699 F\n0.950090 0.382211 0.332301 F\n0.116261 0.420630 0.536891 F\n0.883739 0.579370 0.463109 F\n0.579370 0.116261 0.695632 F\n0.420630 0.883739 0.304368 F\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 54,
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"elements": [
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],
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"density": 4.501925508478078,
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"formula_full": "Ba10 Al6 F38",
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"energy": -334.24185076,
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"updated_at": "2021-11-28T01:37:38.006000Z",
"spacegroup": 87
},
{
"id": "mp-653287",
"created_at": "2022-09-04T14:42:25.241228Z",
"structure_string": "Cr6 Pb10 F38\n1.0\n10.592752 3.864512 0.000000\n-10.592752 3.864512 0.000000\n0.000000 3.848071 10.593409\nCr Pb F\n6 10 38\ndirect\n0.176258 0.852699 0.499943 Cr\n0.353667 0.353667 0.824961 Cr\n0.675560 0.675560 0.175971 Cr\n0.852699 0.176258 0.499943 Cr\n0.311366 0.811996 0.000201 Cr\n0.811996 0.311366 0.000201 Cr\n0.339692 0.339692 0.501575 Pb\n0.056958 0.248631 0.162374 Pb\n0.748146 0.411217 0.308944 Pb\n0.840481 0.840481 0.499946 Pb\n0.248631 0.056958 0.162374 Pb\n0.912877 0.723401 0.838970 Pb\n0.723401 0.912877 0.838970 Pb\n0.411217 0.748146 0.308944 Pb\n0.220275 0.559436 0.690626 Pb\n0.559436 0.220275 0.690626 Pb\n0.578576 0.362968 0.501217 F\n0.919349 0.641295 0.632581 F\n0.141003 0.274311 0.779517 F\n0.941147 0.286235 0.633634 F\n0.505451 0.505451 0.645991 F\n0.050854 0.772717 0.367487 F\n0.418298 0.737527 0.982160 F\n0.232142 0.714703 0.181462 F\n0.418936 0.551742 0.220886 F\n0.274311 0.141003 0.779517 F\n0.441232 0.577644 0.845938 F\n0.714703 0.232142 0.181462 F\n0.737527 0.418298 0.982160 F\n0.286235 0.941147 0.633634 F\n0.719126 0.719126 0.993428 F\n0.216515 0.710910 0.499933 F\n0.420350 0.074967 0.364714 F\n0.772717 0.050854 0.367487 F\n0.151269 0.006319 0.499432 F\n0.911676 0.387820 0.819775 F\n0.065136 0.557872 0.000260 F\n0.867075 0.867075 0.715174 F\n0.387820 0.911676 0.819775 F\n0.647929 0.647929 0.355216 F\n0.212388 0.212388 0.006838 F\n0.074967 0.420350 0.364714 F\n0.362968 0.578576 0.501217 F\n0.577644 0.441232 0.845938 F\n0.557872 0.065136 0.000260 F\n0.920634 0.785767 0.154073 F\n0.710910 0.216515 0.499933 F\n0.551742 0.418936 0.220886 F\n0.641295 0.919349 0.632581 F\n0.785767 0.920634 0.154073 F\n0.884425 0.203524 0.023519 F\n0.006319 0.151269 0.499432 F\n0.080440 0.080440 0.283436 F\n0.203524 0.884425 0.023519 F\n",
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"elements": [
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],
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"density": 5.946611847698352,
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{
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}