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{
"id": "mp-553978",
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"structure_string": "K12 Se12 N12 O24\n1.0\n13.045654 0.000000 0.000000\n0.000000 7.601583 0.000000\n0.000000 4.909505 11.080443\nK Se N O\n12 12 12 24\ndirect\n0.140148 0.399051 0.429947 K\n0.750438 0.192539 0.904305 K\n0.359852 0.399051 0.929947 K\n0.640148 0.600949 0.070053 K\n0.250438 0.807461 0.595695 K\n0.859852 0.600949 0.570053 K\n0.249562 0.807461 0.095695 K\n0.077664 0.279192 0.870037 K\n0.577664 0.720808 0.629963 K\n0.749562 0.192539 0.404305 K\n0.922336 0.720808 0.129963 K\n0.422336 0.279192 0.370037 K\n0.561234 0.114939 0.156571 Se\n0.061234 0.885061 0.343429 Se\n0.936273 0.207995 0.166106 Se\n0.333969 0.246908 0.683098 Se\n0.666031 0.753092 0.316902 Se\n0.563727 0.207995 0.666106 Se\n0.833969 0.753092 0.816902 Se\n0.436273 0.792005 0.333894 Se\n0.438766 0.885061 0.843429 Se\n0.166031 0.246908 0.183098 Se\n0.063727 0.792005 0.833894 Se\n0.938766 0.114939 0.656571 Se\n0.334269 0.049155 0.830552 N\n0.665731 0.950845 0.169448 N\n0.165731 0.049155 0.330552 N\n0.562909 0.999999 0.810378 N\n0.437091 0.000001 0.189622 N\n0.956072 0.631780 0.850122 N\n0.834269 0.950845 0.669448 N\n0.543928 0.631780 0.350122 N\n0.062909 0.000001 0.689622 N\n0.456072 0.368220 0.649878 N\n0.043928 0.368220 0.149878 N\n0.937091 0.999999 0.310378 N\n0.941393 0.262972 0.511584 O\n0.571760 0.136809 0.553099 O\n0.058607 0.737028 0.488416 O\n0.702796 0.817251 0.427575 O\n0.928240 0.136809 0.053099 O\n0.336971 0.660485 0.328297 O\n0.253398 0.402274 0.700752 O\n0.202796 0.182749 0.072425 O\n0.663029 0.339515 0.671703 O\n0.417134 0.758878 0.760191 O\n0.428240 0.863191 0.446901 O\n0.753398 0.597726 0.799248 O\n0.917134 0.241122 0.739809 O\n0.297204 0.182749 0.572425 O\n0.797204 0.817251 0.927575 O\n0.746602 0.597726 0.299248 O\n0.246602 0.402274 0.200752 O\n0.836971 0.339515 0.171703 O\n0.082866 0.758878 0.260191 O\n0.558607 0.262972 0.011584 O\n0.163029 0.660485 0.828297 O\n0.582866 0.241122 0.239809 O\n0.071760 0.863191 0.946901 O\n0.441393 0.737028 0.988416 O\n",
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"spacegroup": 14
},
{
"id": "mp-1213607",
"created_at": "2022-09-04T14:43:39.723444Z",
"structure_string": "Cu8 As8 H8 O32\n1.0\n6.348270 -0.028245 -0.712361\n0.862289 -7.215476 -0.082766\n0.146693 0.938050 -16.997612\nCu As H O\n8 8 8 32\ndirect\n0.414861 0.401191 0.932706 Cu\n0.585139 0.598809 0.067294 Cu\n0.355194 0.355627 0.535602 Cu\n0.644806 0.644373 0.464398 Cu\n0.879357 0.846669 0.963501 Cu\n0.120643 0.153331 0.036499 Cu\n0.875250 0.915413 0.568427 Cu\n0.124750 0.084587 0.431573 Cu\n0.144996 0.656946 0.418521 As\n0.855004 0.343054 0.581479 As\n0.081509 0.553550 0.114841 As\n0.918491 0.446450 0.885159 As\n0.345732 0.977213 0.616879 As\n0.654268 0.022787 0.383121 As\n0.410571 0.822420 0.918273 As\n0.589429 0.177580 0.081727 As\n0.774232 0.604644 0.662131 H\n0.225768 0.395356 0.337869 H\n0.393029 0.060379 0.835942 H\n0.606971 0.939621 0.164058 H\n0.239742 0.784265 0.713913 H\n0.760258 0.215735 0.286087 H\n0.892913 0.216148 0.791134 H\n0.107087 0.783852 0.208866 H\n0.588913 0.844545 0.591312 O\n0.411087 0.155455 0.408688 O\n0.407028 0.617050 0.867227 O\n0.592972 0.382950 0.132773 O\n0.077447 0.309528 0.509852 O\n0.922553 0.690472 0.490148 O\n0.183276 0.909244 0.549863 O\n0.816724 0.090756 0.450137 O\n0.177663 0.850017 0.367942 O\n0.822337 0.149983 0.632058 O\n0.112491 0.648544 0.209182 O\n0.887509 0.351456 0.790818 O\n0.158302 0.933178 0.959093 O\n0.841698 0.066822 0.040907 O\n0.368982 0.558445 0.460172 O\n0.631018 0.441555 0.539828 O\n0.926298 0.677024 0.871277 O\n0.073702 0.322976 0.128723 O\n0.090705 0.474742 0.355056 O\n0.909295 0.525258 0.644944 O\n0.140783 0.327869 0.916529 O\n0.859217 0.672131 0.083471 O\n0.583813 0.808489 0.990125 O\n0.416187 0.191511 0.009875 O\n0.708470 0.398264 0.951466 O\n0.291530 0.601736 0.048534 O\n0.239788 0.919070 0.712850 O\n0.760212 0.080930 0.287150 O\n0.514089 0.980285 0.852016 O\n0.485911 0.019715 0.147984 O\n0.651275 0.788898 0.372503 O\n0.348725 0.211102 0.627497 O\n",
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"H",
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],
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"formula_full": "Cu8 As8 H8 O32",
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"spacegroup": 2
},
{
"id": "mp-1181689",
"created_at": "2022-09-04T14:39:39.634869Z",
"structure_string": "Cs6 Ba8 C6 O18 F10\n1.0\n5.844147 -10.122359 0.000000\n5.844147 10.122359 0.000000\n0.000000 0.000000 7.725990\nCs Ba C O F\n6 8 6 18 10\ndirect\n0.121857 0.243713 0.068607 Cs\n0.756287 0.878143 0.068607 Cs\n0.121857 0.878143 0.068607 Cs\n0.878143 0.756287 0.568607 Cs\n0.243713 0.121857 0.568607 Cs\n0.878143 0.121857 0.568607 Cs\n0.666667 0.333333 0.360410 Ba\n0.333333 0.666667 0.860410 Ba\n0.462789 0.537211 0.404139 Ba\n0.462789 0.925578 0.404139 Ba\n0.074422 0.537211 0.404139 Ba\n0.537211 0.462789 0.904139 Ba\n0.537211 0.074422 0.904139 Ba\n0.925578 0.462789 0.904139 Ba\n0.603867 0.801934 0.636275 C\n0.198066 0.801934 0.636275 C\n0.198066 0.396133 0.636275 C\n0.396133 0.198066 0.136275 C\n0.801934 0.198066 0.136275 C\n0.801934 0.603867 0.136275 C\n0.637622 0.818811 0.473864 O\n0.181189 0.818811 0.473864 O\n0.181189 0.362378 0.473864 O\n0.362378 0.181189 0.973864 O\n0.818811 0.181189 0.973864 O\n0.818811 0.637622 0.973864 O\n0.584480 0.888946 0.717234 O\n0.111054 0.695534 0.717234 O\n0.304466 0.415520 0.717234 O\n0.111054 0.415520 0.717234 O\n0.304466 0.888946 0.717234 O\n0.584480 0.695534 0.717234 O\n0.415520 0.111054 0.217234 O\n0.888946 0.304466 0.217234 O\n0.695534 0.584480 0.217234 O\n0.888946 0.584480 0.217234 O\n0.695534 0.111054 0.217234 O\n0.415520 0.304466 0.217234 O\n0.428097 0.571903 0.084979 F\n0.428097 0.856194 0.084979 F\n0.143806 0.571903 0.084979 F\n0.571903 0.428097 0.584979 F\n0.571903 0.143806 0.584979 F\n0.856194 0.428097 0.584979 F\n0.333333 0.666667 0.497834 F\n0.666667 0.333333 0.997834 F\n0.000000 0.000000 0.811525 F\n0.000000 0.000000 0.311525 F\n",
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"formula_full": "Cs6 Ba8 C6 O18 F10",
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"spacegroup": 186
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{
"id": "mp-1219321",
"created_at": "2022-09-04T14:43:02.796778Z",
"structure_string": "Sm4 Cr1 Fe33\n1.0\n4.267876 2.458256 4.151946\n-4.267876 2.458256 4.151946\n0.000000 -9.827708 8.300781\nSm Cr Fe\n4 1 33\ndirect\n0.655224 0.655224 0.327528 Sm\n0.659944 0.659944 0.830032 Sm\n0.340876 0.340876 0.170748 Sm\n0.340424 0.340424 0.669855 Sm\n0.908444 0.908444 0.454144 Cr\n0.292080 0.707991 0.000163 Fe\n0.295065 0.706057 0.500110 Fe\n0.708048 0.999573 0.146161 Fe\n0.707046 0.000605 0.647171 Fe\n0.000850 0.294216 0.353608 Fe\n0.999736 0.292248 0.853614 Fe\n0.294216 0.000850 0.353608 Fe\n0.292248 0.999736 0.853614 Fe\n0.999573 0.708048 0.146161 Fe\n0.000605 0.707046 0.647171 Fe\n0.707991 0.292080 0.000163 Fe\n0.706057 0.295065 0.500110 Fe\n0.998494 0.998494 0.250884 Fe\n0.000076 0.000076 0.749863 Fe\n0.998577 0.501518 0.499198 Fe\n0.000006 0.499983 0.000189 Fe\n0.499983 0.000006 0.000189 Fe\n0.501518 0.998577 0.499198 Fe\n0.843862 0.340604 0.171748 Fe\n0.844266 0.343081 0.670013 Fe\n0.341426 0.341426 0.421890 Fe\n0.342096 0.342096 0.922060 Fe\n0.340604 0.843862 0.171748 Fe\n0.343081 0.844266 0.670013 Fe\n0.155479 0.658314 0.329336 Fe\n0.156254 0.658241 0.828740 Fe\n0.657802 0.657802 0.078146 Fe\n0.658645 0.658645 0.578113 Fe\n0.658314 0.155479 0.329336 Fe\n0.658241 0.156254 0.828740 Fe\n0.903997 0.903997 0.952050 Fe\n0.096053 0.096053 0.047859 Fe\n0.092801 0.092801 0.546729 Fe\n",
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{
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"structure_string": "Na4 V4 S8 O32\n1.0\n-2.829846 4.394989 -0.008322\n-7.014054 -4.527762 7.149099\n6.835438 4.385082 7.425377\nNa V S O\n4 4 8 32\ndirect\n0.499855 0.000012 0.500046 Na\n0.000607 0.250345 0.249889 Na\n0.999425 0.749625 0.750116 Na\n0.500175 0.500029 0.999970 Na\n0.499836 0.749725 0.249895 V\n0.999895 0.500025 0.499938 V\n0.000010 0.000021 0.000131 V\n0.500124 0.250257 0.750045 V\n0.499223 0.961837 0.817879 S\n0.999083 0.212172 0.567736 S\n0.999495 0.711736 0.067894 S\n0.501450 0.461447 0.317539 S\n0.498472 0.538483 0.682313 S\n0.000394 0.787915 0.432237 S\n0.001029 0.288271 0.932156 S\n0.500824 0.038144 0.182229 S\n0.495663 0.590954 0.809559 O\n0.999832 0.840364 0.559495 O\n0.002069 0.340935 0.059345 O\n0.501082 0.090753 0.309430 O\n0.498767 0.909060 0.690726 O\n0.998984 0.159686 0.440484 O\n0.999159 0.659127 0.940690 O\n0.504403 0.409019 0.190287 O\n0.499338 0.097631 0.837364 O\n0.997302 0.348025 0.587628 O\n0.999537 0.847519 0.087652 O\n0.499313 0.597244 0.337260 O\n0.500322 0.402681 0.662623 O\n0.002505 0.652053 0.412323 O\n0.000596 0.152489 0.912484 O\n0.501119 0.902351 0.162568 O\n0.728208 0.584545 0.618575 O\n0.232231 0.833294 0.368720 O\n0.233376 0.333160 0.868467 O\n0.733382 0.083126 0.118707 O\n0.262256 0.581823 0.619024 O\n0.766053 0.831951 0.368839 O\n0.767481 0.332996 0.868779 O\n0.267440 0.082795 0.118666 O\n0.266704 0.916995 0.881518 O\n0.766723 0.167023 0.631246 O\n0.767806 0.666533 0.131616 O\n0.271643 0.415368 0.381212 O\n0.732604 0.917218 0.881472 O\n0.232812 0.167891 0.631211 O\n0.233702 0.667236 0.131171 O\n0.737692 0.418112 0.380847 O\n",
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{
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"structure_string": "Na12 Co4 B4 As4 O28\n1.0\n0.064815 6.860151 5.283052\n0.055084 -6.855632 5.275725\n9.096163 0.006672 0.131069\nNa Co B As O\n12 4 4 4 28\ndirect\n0.509340 0.260037 0.084293 Na\n0.004383 0.754375 0.078820 Na\n0.495022 0.741456 0.917261 Na\n0.994480 0.247017 0.917460 Na\n0.122864 0.122986 0.244656 Na\n0.622373 0.621480 0.246500 Na\n0.375123 0.872919 0.243759 Na\n0.873514 0.370842 0.243625 Na\n0.625485 0.126927 0.755025 Na\n0.126835 0.624284 0.753272 Na\n0.871967 0.876412 0.751756 Na\n0.374059 0.376479 0.752325 Na\n0.263853 0.512968 0.334314 Co\n0.735771 0.487554 0.667883 Co\n0.763848 0.012877 0.334605 Co\n0.228370 0.980178 0.670827 Co\n0.744160 0.993577 0.063983 B\n0.245016 0.494554 0.064085 B\n0.262426 0.013195 0.930696 B\n0.757282 0.507554 0.937266 B\n0.479308 0.229746 0.427572 As\n0.984759 0.734373 0.422659 As\n0.517272 0.765365 0.577128 As\n0.014317 0.267430 0.577039 As\n0.283243 0.032346 0.075524 O\n0.781064 0.530364 0.082378 O\n0.716415 0.966469 0.920256 O\n0.218420 0.469770 0.919908 O\n0.862545 0.114078 0.123521 O\n0.363503 0.613855 0.125039 O\n0.143840 0.894426 0.865166 O\n0.637157 0.390431 0.875374 O\n0.649523 0.895762 0.176926 O\n0.149207 0.395959 0.175767 O\n0.355058 0.108090 0.818594 O\n0.856902 0.604753 0.827602 O\n0.316564 0.069884 0.470285 O\n0.823564 0.573420 0.463118 O\n0.680689 0.925504 0.538248 O\n0.178486 0.426687 0.537564 O\n0.439747 0.689369 0.412876 O\n0.937619 0.190677 0.412588 O\n0.561257 0.310573 0.587926 O\n0.060205 0.809480 0.588089 O\n0.421881 0.365997 0.314052 O\n0.927719 0.872022 0.311177 O\n0.613351 0.167872 0.314566 O\n0.121123 0.674447 0.311589 O\n0.383788 0.823599 0.691216 O\n0.879233 0.330996 0.686987 O\n0.576981 0.626851 0.685934 O\n0.069086 0.131735 0.690919 O\n",
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"id": "mp-1245220",
"created_at": "2022-09-04T14:40:14.980537Z",
"structure_string": "Zn50 S50\n1.0\n13.577372 -0.421889 0.208552\n-0.383108 13.094819 0.587491\n0.181958 0.577742 13.528148\nZn S\n50 50\ndirect\n0.631520 0.898079 0.177812 Zn\n0.427437 0.505798 0.410012 Zn\n0.351740 0.010414 0.566262 Zn\n0.043772 0.425024 0.161734 Zn\n0.292405 0.291882 0.621576 Zn\n0.973833 0.641432 0.006038 Zn\n0.449027 0.459493 0.175247 Zn\n0.989447 0.709938 0.468018 Zn\n0.985706 0.516514 0.531134 Zn\n0.282159 0.097554 0.912894 Zn\n0.214975 0.186687 0.314695 Zn\n0.231664 0.396728 0.977354 Zn\n0.451620 0.165269 0.343874 Zn\n0.853784 0.986325 0.285348 Zn\n0.016806 0.073799 0.782280 Zn\n0.281236 0.671579 0.550198 Zn\n0.122023 0.913928 0.687974 Zn\n0.615176 0.704015 0.844669 Zn\n0.958531 0.271404 0.994701 Zn\n0.833934 0.144999 0.069378 Zn\n0.930708 0.968997 0.542038 Zn\n0.795874 0.783521 0.278264 Zn\n0.311826 0.678965 0.977163 Zn\n0.517963 0.084140 0.012029 Zn\n0.635755 0.926705 0.942989 Zn\n0.000444 0.358499 0.660185 Zn\n0.765686 0.167256 0.375279 Zn\n0.016676 0.825040 0.133536 Zn\n0.378755 0.663011 0.696031 Zn\n0.575119 0.066040 0.668980 Zn\n0.060450 0.093887 0.095916 Zn\n0.836681 0.753782 0.012397 Zn\n0.816078 0.533421 0.724874 Zn\n0.242435 0.491270 0.184804 Zn\n0.246227 0.350485 0.449899 Zn\n0.654164 0.425950 0.895707 Zn\n0.644885 0.328814 0.255276 Zn\n0.108117 0.586410 0.816867 Zn\n0.422052 0.898463 0.766134 Zn\n0.788276 0.259849 0.764713 Zn\n0.165429 0.433246 0.595014 Zn\n0.120383 0.877274 0.968534 Zn\n0.828955 0.414287 0.184336 Zn\n0.928885 0.774770 0.726825 Zn\n0.187943 0.897044 0.188837 Zn\n0.641316 0.595404 0.237310 Zn\n0.584073 0.326127 0.533383 Zn\n0.558687 0.233619 0.822795 Zn\n0.088857 0.557709 0.364126 Zn\n0.450249 0.214510 0.172308 Zn\n0.344239 0.511934 0.037450 S\n0.838734 0.424896 0.608290 S\n0.144546 0.687509 0.941167 S\n0.652914 0.554007 0.778432 S\n0.444891 0.725024 0.834282 S\n0.119413 0.297515 0.081137 S\n0.532574 0.028563 0.842853 S\n0.900755 0.083066 0.408816 S\n0.918799 0.459977 0.043753 S\n0.699603 0.268222 0.916142 S\n0.092198 0.268656 0.412107 S\n0.229275 0.903930 0.469846 S\n0.420034 0.320310 0.829945 S\n0.670646 0.041966 0.063250 S\n0.710103 0.737008 0.140760 S\n0.354939 0.831987 0.061375 S\n0.113727 0.589935 0.192930 S\n0.559441 0.360158 0.110343 S\n0.112751 0.070522 0.933987 S\n0.468742 0.433802 0.556970 S\n0.242256 0.543440 0.444827 S\n0.156229 0.411833 0.830211 S\n0.503210 0.936642 0.598641 S\n0.054508 0.060544 0.613089 S\n0.345163 0.199072 0.765059 S\n0.949707 0.238377 0.791360 S\n0.369250 0.123631 0.056820 S\n0.737510 0.477037 0.305148 S\n0.241639 0.527676 0.725462 S\n0.313635 0.359172 0.277670 S\n0.142710 0.787805 0.556668 S\n0.957301 0.772002 0.301878 S\n0.323834 0.155373 0.461682 S\n0.611267 0.224339 0.407936 S\n0.248603 0.761663 0.284996 S\n0.276664 0.976036 0.720343 S\n0.305435 0.908561 0.929033 S\n0.475341 0.599572 0.266723 S\n0.877274 0.799123 0.568837 S\n0.649002 0.225089 0.667053 S\n0.510614 0.819588 0.067323 S\n0.940713 0.612324 0.804235 S\n0.910419 0.985698 0.124320 S\n0.149158 0.053238 0.235043 S\n0.010592 0.383633 0.342918 S\n0.694710 0.904291 0.332385 S\n0.738463 0.818104 0.876224 S\n0.005289 0.887503 0.823069 S\n0.329114 0.825611 0.392890 S\n0.787299 0.237401 0.210457 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.375122213406979,
"density_atomic": 0.04170437461961883,
"volume": 2397.8299857530383,
"volume_molar": 14.440069692753593,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.32259952,
"energy_per_atom": -3.3232259951999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.17259952,
"band_gap": 1.0240000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.585000Z",
"spacegroup": 1
}
]
}