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{
"id": "mp-753078",
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"structure_string": "Li2 Mn2 P4 O14\n1.0\n-1.324997 -1.810562 5.522104\n8.119020 0.017600 0.234863\n-0.699622 6.141199 -0.331439\nLi Mn P O\n2 2 4 14\ndirect\n0.999931 0.999944 0.999861 Li\n0.000026 0.499971 0.000047 Li\n0.639509 0.778202 0.313634 Mn\n0.360307 0.221748 0.686121 Mn\n0.812896 0.210578 0.538125 P\n0.187113 0.789441 0.461975 P\n0.423894 0.318445 0.223762 P\n0.576188 0.681550 0.776201 P\n0.785044 0.051063 0.374137 O\n0.215049 0.948965 0.625988 O\n0.685674 0.186232 0.719264 O\n0.314262 0.813796 0.280744 O\n0.382753 0.191703 0.001650 O\n0.617292 0.808307 0.998327 O\n0.270651 0.216941 0.348489 O\n0.729375 0.783047 0.651501 O\n0.707148 0.349742 0.389062 O\n0.292873 0.650257 0.610964 O\n0.079278 0.310822 0.681505 O\n0.920714 0.689273 0.318582 O\n0.628819 0.509807 0.813423 O\n0.371200 0.490167 0.186637 O\n",
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{
"id": "mp-1210853",
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"structure_string": "Pb6 C72 S12 F60\n1.0\n-0.002607 0.000000 -10.645458\n0.000000 -13.852446 0.000000\n-14.728336 0.000000 1.451668\nPb C S F\n6 72 12 60\ndirect\n0.845805 0.663758 0.487884 Pb\n0.154195 0.336242 0.512116 Pb\n0.654195 0.163758 0.512116 Pb\n0.345805 0.836242 0.487884 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n0.938550 0.766955 0.805627 C\n0.061450 0.233045 0.194373 C\n0.561450 0.266955 0.194373 C\n0.438550 0.733045 0.805627 C\n0.840268 0.841741 0.666005 C\n0.159732 0.158259 0.333995 C\n0.659732 0.341741 0.333995 C\n0.340268 0.658259 0.666005 C\n0.782824 0.892361 0.815308 C\n0.217176 0.107639 0.184692 C\n0.717176 0.392361 0.184692 C\n0.282824 0.607639 0.815308 C\n0.770977 0.899661 0.721212 C\n0.229023 0.100339 0.278788 C\n0.729023 0.399661 0.278788 C\n0.270977 0.600339 0.721212 C\n0.620205 0.671049 0.293005 C\n0.379795 0.328951 0.706995 C\n0.879795 0.171049 0.706995 C\n0.120205 0.828951 0.293005 C\n0.450934 0.392888 0.764942 C\n0.549066 0.607112 0.235058 C\n0.049066 0.892888 0.235058 C\n0.950934 0.107112 0.764942 C\n0.792979 0.545748 0.703323 C\n0.207021 0.454252 0.296677 C\n0.707021 0.045748 0.296677 C\n0.292979 0.954252 0.703323 C\n0.440625 0.396461 0.858010 C\n0.559375 0.603539 0.141990 C\n0.059375 0.896461 0.141990 C\n0.940625 0.103539 0.858010 C\n0.775058 0.554144 0.796000 C\n0.224942 0.445856 0.204000 C\n0.724942 0.054144 0.204000 C\n0.275058 0.945856 0.796000 C\n0.856065 0.164973 0.896103 C\n0.143935 0.835027 0.103897 C\n0.643935 0.664973 0.103897 C\n0.356065 0.335027 0.896103 C\n0.782358 0.228726 0.840163 C\n0.217642 0.771274 0.159837 C\n0.717642 0.728726 0.159837 C\n0.282358 0.271274 0.840163 C\n0.924724 0.775930 0.711572 C\n0.075276 0.224070 0.288428 C\n0.575276 0.275930 0.288428 C\n0.424724 0.724070 0.711572 C\n0.940875 0.439361 0.839140 C\n0.059125 0.560639 0.160860 C\n0.559125 0.939361 0.160860 C\n0.440875 0.060639 0.839140 C\n0.889404 0.483084 0.682183 C\n0.110596 0.516916 0.317817 C\n0.610596 0.983084 0.317817 C\n0.389404 0.016916 0.682183 C\n0.866849 0.825191 0.858179 C\n0.133151 0.174809 0.141821 C\n0.633151 0.325191 0.141821 C\n0.366849 0.674809 0.858179 C\n0.846722 0.501954 0.863193 C\n0.153278 0.498046 0.136806 C\n0.653278 0.001954 0.136806 C\n0.346722 0.998046 0.863193 C\n0.794913 0.230882 0.747404 C\n0.205087 0.769118 0.252596 C\n0.705087 0.730882 0.252596 C\n0.294913 0.269118 0.747404 C\n0.961898 0.430338 0.747986 C\n0.038102 0.569662 0.252014 C\n0.538102 0.930338 0.252014 C\n0.461898 0.069662 0.747986 C\n0.599845 0.679561 0.408921 S\n0.400155 0.320439 0.591079 S\n0.900155 0.179561 0.591079 S\n0.099845 0.820439 0.408921 S\n0.697089 0.611700 0.622330 S\n0.302911 0.388300 0.377670 S\n0.802911 0.111700 0.377670 S\n0.197089 0.888300 0.622330 S\n0.812352 0.851692 0.547655 S\n0.187648 0.148308 0.452345 S\n0.687648 0.351692 0.452345 S\n0.312352 0.648308 0.547655 S\n0.511385 0.459418 0.910652 F\n0.488615 0.540582 0.089348 F\n0.988615 0.959418 0.089348 F\n0.011385 0.040582 0.910652 F\n0.713678 0.949642 0.865399 F\n0.286322 0.050358 0.134601 F\n0.786322 0.449642 0.134601 F\n0.213678 0.550358 0.865399 F\n0.948185 0.631336 0.275981 F\n0.051815 0.368664 0.724019 F\n0.551815 0.131336 0.724019 F\n0.448185 0.868664 0.275981 F\n0.989707 0.612452 0.097013 F\n0.010293 0.387548 0.902987 F\n0.510293 0.112452 0.902987 F\n0.489707 0.887548 0.097013 F\n0.779955 0.792799 0.305364 F\n0.220045 0.207201 0.694636 F\n0.720045 0.292799 0.694636 F\n0.279955 0.707201 0.305364 F\n0.519868 0.798252 0.846504 F\n0.480132 0.201748 0.153496 F\n0.980132 0.298252 0.153496 F\n0.019868 0.701748 0.846504 F\n0.685744 0.614767 0.821903 F\n0.314256 0.385233 0.178097 F\n0.814256 0.114767 0.178097 F\n0.185744 0.885233 0.821903 F\n0.877609 0.816029 0.948921 F\n0.122391 0.183971 0.051079 F\n0.622391 0.316029 0.051079 F\n0.377609 0.683971 0.948921 F\n0.844651 0.162718 0.985719 F\n0.155349 0.837282 0.014281 F\n0.655349 0.662718 0.014281 F\n0.344651 0.337282 0.985719 F\n0.966968 0.954190 0.270101 F\n0.033032 0.045810 0.729899 F\n0.533032 0.454190 0.729899 F\n0.466968 0.545810 0.270101 F\n0.914656 0.472339 0.594063 F\n0.085344 0.527661 0.405938 F\n0.585344 0.972339 0.405938 F\n0.414656 0.027661 0.594063 F\n0.825891 0.511108 0.951002 F\n0.174109 0.488892 0.048998 F\n0.674109 0.011108 0.048998 F\n0.325891 0.988892 0.951002 F\n0.994153 0.715608 0.662978 F\n0.005847 0.284392 0.337022 F\n0.505847 0.215608 0.337022 F\n0.494153 0.784392 0.662978 F\n0.687418 0.964920 0.681616 F\n0.312582 0.035080 0.318384 F\n0.812582 0.464920 0.318384 F\n0.187418 0.535080 0.681616 F\n0.699509 0.288038 0.875817 F\n0.300491 0.711962 0.124183 F\n0.800491 0.788038 0.124183 F\n0.199509 0.211962 0.875817 F\n",
"nsites": 150,
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"elements": [
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"C",
"S",
"F"
],
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"density": 2.777270749843143,
"density_atomic": 0.06906154287335282,
"volume": 2171.975802438625,
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"formula_full": "Pb6 C72 S12 F60",
"formula_reduced": "PbC12(SF5)2",
"formula_anonymous": "AB2C10D12",
"energy": -983.58722128,
"energy_per_atom": -6.557248141866666,
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"updated_at": "2021-11-28T01:34:50.950000Z",
"spacegroup": 14
},
{
"id": "mp-4809",
"created_at": "2022-09-04T14:39:49.479059Z",
"structure_string": "Ga2 Hg1 S4\n1.0\n-2.824081 2.824081 5.202360\n2.824081 -2.824081 5.202360\n2.824081 2.824081 -5.202360\nGa Hg S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Hg\n0.136927 0.594159 0.004178 S\n0.867251 0.863073 0.457232 S\n0.405841 0.410019 0.542768 S\n0.589981 0.132749 0.995822 S\n",
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],
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"formula_full": "Ga2 Hg1 S4",
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},
{
"id": "mp-581443",
"created_at": "2022-09-04T14:40:33.094988Z",
"structure_string": "Cs24 U12 Mo12 O84\n1.0\n12.246279 0.000000 0.000000\n0.000000 12.813347 0.000000\n0.000000 0.000000 18.144873\nCs U Mo O\n24 12 12 84\ndirect\n0.632068 0.494408 0.403033 Cs\n0.639503 0.958153 0.405235 Cs\n0.367932 0.505592 0.903033 Cs\n0.864551 0.520813 0.241405 Cs\n0.866237 0.516262 0.568795 Cs\n0.635449 0.520813 0.741405 Cs\n0.133763 0.483738 0.068795 Cs\n0.375859 0.997717 0.565008 Cs\n0.139503 0.041847 0.405235 Cs\n0.875859 0.002283 0.565008 Cs\n0.124141 0.997717 0.065008 Cs\n0.633763 0.516262 0.068795 Cs\n0.132068 0.505592 0.403033 Cs\n0.360497 0.041847 0.905235 Cs\n0.872316 0.001136 0.244614 Cs\n0.135449 0.479187 0.741405 Cs\n0.127684 0.998864 0.744614 Cs\n0.372316 0.998864 0.244614 Cs\n0.867932 0.494408 0.903033 Cs\n0.860497 0.958153 0.905235 Cs\n0.627684 0.001136 0.744614 Cs\n0.624141 0.002283 0.065008 Cs\n0.364551 0.479187 0.241405 Cs\n0.366237 0.483738 0.568795 Cs\n0.863546 0.262617 0.404848 U\n0.370479 0.759061 0.736162 U\n0.129650 0.754381 0.572872 U\n0.136454 0.737383 0.904848 U\n0.636454 0.262617 0.904848 U\n0.629521 0.240939 0.236162 U\n0.870350 0.245619 0.072872 U\n0.363546 0.737383 0.404848 U\n0.370350 0.754381 0.072872 U\n0.870479 0.240939 0.736162 U\n0.129521 0.759061 0.236162 U\n0.629650 0.245619 0.572872 U\n0.914125 0.745422 0.405220 Mo\n0.412603 0.245763 0.737527 Mo\n0.085875 0.254578 0.905220 Mo\n0.409229 0.240111 0.073999 Mo\n0.590771 0.759889 0.573999 Mo\n0.587397 0.754237 0.237527 Mo\n0.585875 0.745422 0.905220 Mo\n0.414125 0.254578 0.405220 Mo\n0.912603 0.754237 0.737527 Mo\n0.090771 0.240111 0.573999 Mo\n0.087397 0.245763 0.237527 Mo\n0.909229 0.759889 0.073999 Mo\n0.622486 0.107504 0.539336 O\n0.112376 0.118799 0.907420 O\n0.502498 0.766852 0.492958 O\n0.291756 0.172421 0.748463 O\n0.201854 0.155135 0.558881 O\n0.382662 0.622480 0.701565 O\n0.374472 0.898264 0.768474 O\n0.752611 0.287833 0.817926 O\n0.493048 0.294901 0.486263 O\n0.997502 0.766852 0.992958 O\n0.612376 0.881201 0.907420 O\n0.986056 0.807096 0.154232 O\n0.499974 0.220476 0.817363 O\n0.387624 0.118799 0.407420 O\n0.013944 0.192904 0.654232 O\n0.008943 0.288623 0.822020 O\n0.880530 0.619530 0.732311 O\n0.402619 0.594721 0.401955 O\n0.138732 0.369206 0.587263 O\n0.002498 0.233148 0.492958 O\n0.119470 0.380470 0.232311 O\n0.097381 0.594721 0.901955 O\n0.877514 0.107504 0.039336 O\n0.617338 0.377520 0.201565 O\n0.620711 0.382482 0.607509 O\n0.163768 0.880753 0.907784 O\n0.515946 0.798980 0.154363 O\n0.708244 0.827579 0.248463 O\n0.361268 0.369206 0.087263 O\n0.874472 0.101736 0.768474 O\n0.638732 0.630794 0.587263 O\n0.709756 0.674582 0.905013 O\n0.798146 0.844865 0.058881 O\n0.991057 0.711377 0.322020 O\n0.484054 0.201020 0.654363 O\n0.249060 0.707077 0.491679 O\n0.379289 0.617518 0.107509 O\n0.993047 0.705099 0.486263 O\n0.836232 0.119247 0.407784 O\n0.015946 0.201020 0.154363 O\n0.290244 0.325418 0.405013 O\n0.882662 0.377520 0.701565 O\n0.500026 0.779524 0.317363 O\n0.122486 0.892496 0.539336 O\n0.250782 0.799242 0.154546 O\n0.380530 0.380470 0.732311 O\n0.209756 0.325418 0.905013 O\n0.336232 0.880753 0.407784 O\n0.250940 0.707077 0.991679 O\n0.749060 0.292923 0.491679 O\n0.513944 0.807096 0.654232 O\n0.247389 0.712167 0.317926 O\n0.117338 0.622480 0.201565 O\n0.999974 0.779524 0.817363 O\n0.887624 0.881201 0.407420 O\n0.006953 0.294901 0.986263 O\n0.747389 0.287833 0.317926 O\n0.298146 0.155135 0.058881 O\n0.249218 0.799242 0.654546 O\n0.750782 0.200758 0.154546 O\n0.625528 0.101736 0.268474 O\n0.663768 0.119247 0.907784 O\n0.619470 0.619530 0.232311 O\n0.208244 0.172421 0.248463 O\n0.497502 0.233148 0.992958 O\n0.125528 0.898264 0.268474 O\n0.000026 0.220476 0.317363 O\n0.791756 0.827579 0.748463 O\n0.790244 0.674582 0.405013 O\n0.861268 0.630794 0.087263 O\n0.486056 0.192904 0.154232 O\n0.701854 0.844865 0.558881 O\n0.377514 0.892496 0.039336 O\n0.902619 0.405279 0.401955 O\n0.750940 0.292923 0.991679 O\n0.508943 0.711377 0.822020 O\n0.597381 0.405279 0.901955 O\n0.879289 0.382482 0.107509 O\n0.252611 0.712167 0.817926 O\n0.491057 0.288623 0.322020 O\n0.984054 0.798980 0.654363 O\n0.120711 0.617518 0.607509 O\n0.749218 0.200758 0.654546 O\n0.506953 0.705099 0.986263 O\n",
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"formula_full": "Cs24 U12 Mo12 O84",
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"spacegroup": 29
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{
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"structure_string": "Na1 Sr1 Y1 Se1 O6\n1.0\n0.000000 -4.027568 -4.027568\n4.027568 0.000000 -4.027568\n4.027568 -4.027568 0.000000\nNa Sr Y Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Se\n0.774018 0.225982 0.225982 O\n0.225982 0.774018 0.774018 O\n0.774018 0.225982 0.774018 O\n0.225982 0.774018 0.225982 O\n0.774018 0.774018 0.225982 O\n0.225982 0.225982 0.774018 O\n",
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{
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