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{
"id": "mp-1245484",
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"structure_string": "Mn12 V32 N36\n1.0\n6.496956 0.000000 0.093211\n0.000000 8.193003 0.000000\n-4.273363 0.000000 14.038920\nMn V N\n12 32 36\ndirect\n0.501281 0.115325 0.754252 Mn\n0.498719 0.615325 0.745748 Mn\n0.498719 0.884675 0.245748 Mn\n0.501281 0.384675 0.254252 Mn\n0.861749 0.884958 0.522098 Mn\n0.138251 0.384958 0.977902 Mn\n0.138251 0.115042 0.477902 Mn\n0.861749 0.615042 0.022098 Mn\n0.840733 0.353728 0.528364 Mn\n0.159267 0.853728 0.971636 Mn\n0.159267 0.646272 0.471636 Mn\n0.840733 0.146272 0.028364 Mn\n0.565657 0.874203 0.069911 V\n0.434343 0.374203 0.430089 V\n0.434343 0.125797 0.930089 V\n0.565657 0.625797 0.569911 V\n0.594744 0.118986 0.568880 V\n0.405256 0.618986 0.931120 V\n0.405256 0.881014 0.431120 V\n0.594744 0.381014 0.068880 V\n0.773230 0.872988 0.706863 V\n0.226770 0.372988 0.793137 V\n0.226770 0.127012 0.293137 V\n0.773230 0.627012 0.206863 V\n0.774862 0.376408 0.702542 V\n0.225138 0.876408 0.797458 V\n0.225138 0.623592 0.297458 V\n0.774862 0.123592 0.202542 V\n0.703537 0.373494 0.895169 V\n0.296463 0.873494 0.604831 V\n0.296463 0.626506 0.104831 V\n0.703537 0.126506 0.395169 V\n0.948681 0.122011 0.836233 V\n0.051319 0.622011 0.663767 V\n0.051319 0.877989 0.163767 V\n0.948681 0.377989 0.336233 V\n0.041499 0.120052 0.654471 V\n0.958501 0.620052 0.845529 V\n0.958501 0.879948 0.345529 V\n0.041499 0.379948 0.154471 V\n0.315009 0.372243 0.622166 V\n0.684991 0.872243 0.877834 V\n0.684991 0.627757 0.377834 V\n0.315009 0.127757 0.122166 V\n0.580364 0.374002 0.567949 N\n0.419636 0.874002 0.932051 N\n0.419636 0.625998 0.432051 N\n0.580364 0.125998 0.067949 N\n0.510108 0.366158 0.755067 N\n0.489892 0.866158 0.744933 N\n0.489892 0.633842 0.244933 N\n0.510108 0.133842 0.255067 N\n0.704955 0.120568 0.894923 N\n0.295045 0.620568 0.605077 N\n0.295045 0.879432 0.105077 N\n0.704955 0.379432 0.394923 N\n0.593565 0.871556 0.567918 N\n0.406436 0.371556 0.932082 N\n0.406436 0.128444 0.432082 N\n0.593565 0.628444 0.067918 N\n0.771900 0.123278 0.704698 N\n0.228100 0.623278 0.795302 N\n0.228100 0.876722 0.295302 N\n0.771900 0.376722 0.204698 N\n0.037931 0.372324 0.651534 N\n0.962069 0.872324 0.848466 N\n0.962069 0.627676 0.348466 N\n0.037931 0.127676 0.151534 N\n0.962171 0.371067 0.845094 N\n0.037829 0.871067 0.654906 N\n0.037829 0.628933 0.154906 N\n0.962171 0.128933 0.345094 N\n0.312928 0.122689 0.608317 N\n0.687072 0.622689 0.891683 N\n0.687072 0.877311 0.391683 N\n0.312928 0.377311 0.108317 N\n0.224883 0.124060 0.793366 N\n0.775117 0.624060 0.706634 N\n0.775117 0.875940 0.206634 N\n0.224883 0.375940 0.293366 N\n",
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"formula_full": "Mn12 V32 N36",
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"spacegroup": 14
},
{
"id": "mp-761228",
"created_at": "2022-09-04T14:40:34.270164Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.766010 0.000000 0.000000\n-0.473977 5.704887 0.000000\n-0.359650 -0.962044 10.328187\nMn O F\n8 8 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.521721 0.253636 0.260811 Mn\n0.478279 0.746364 0.739189 Mn\n0.021909 0.746937 0.237421 Mn\n0.000000 0.500000 0.500000 Mn\n0.978091 0.253063 0.762579 Mn\n0.000000 0.000000 0.000000 Mn\n0.819979 0.253976 0.927598 O\n0.693157 0.522605 0.172587 O\n0.689410 0.011929 0.672006 O\n0.702095 0.274931 0.432678 O\n0.297905 0.725069 0.567322 O\n0.306843 0.477395 0.827413 O\n0.310590 0.988071 0.327994 O\n0.180021 0.746024 0.072402 O\n0.825280 0.762094 0.407666 F\n0.803278 0.529456 0.673761 F\n0.795499 0.026505 0.166487 F\n0.694629 0.772419 0.912107 F\n0.305371 0.227581 0.087893 F\n0.204501 0.973495 0.833513 F\n0.196722 0.470544 0.326239 F\n0.174720 0.237906 0.592334 F\n",
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{
"id": "mp-1192748",
"created_at": "2022-09-04T14:40:34.316438Z",
"structure_string": "Cs6 Nb4 I18\n1.0\n4.302079 -7.451419 0.000000\n4.302079 7.451419 0.000000\n0.000000 0.000000 19.937062\nCs Nb I\n6 4 18\ndirect\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.333333 0.666667 0.431238 Cs\n0.666667 0.333333 0.568762 Cs\n0.666667 0.333333 0.931238 Cs\n0.333333 0.666667 0.068762 Cs\n0.333333 0.666667 0.679375 Nb\n0.666667 0.333333 0.320625 Nb\n0.666667 0.333333 0.179375 Nb\n0.333333 0.666667 0.820625 Nb\n0.498296 0.501704 0.250000 I\n0.498296 0.996591 0.250000 I\n0.003409 0.501704 0.250000 I\n0.501704 0.498296 0.750000 I\n0.501704 0.003409 0.750000 I\n0.996591 0.498296 0.750000 I\n0.823109 0.176891 0.405024 I\n0.823109 0.646219 0.405024 I\n0.353781 0.176891 0.405024 I\n0.176891 0.823109 0.594976 I\n0.176891 0.353781 0.594976 I\n0.646219 0.823109 0.594976 I\n0.176891 0.823109 0.905024 I\n0.176891 0.353781 0.905024 I\n0.646219 0.823109 0.905024 I\n0.823109 0.176891 0.094976 I\n0.823109 0.646219 0.094976 I\n0.353781 0.176891 0.094976 I\n",
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"elements": [
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"density": 4.486211567818194,
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"volume": 1278.228572278384,
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"formula_full": "Cs6 Nb4 I18",
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{
"id": "mp-758195",
"created_at": "2022-09-04T14:40:34.326850Z",
"structure_string": "Li12 V4 O12 F4\n1.0\n-1.784628 0.061075 4.847963\n8.451747 0.228649 4.783314\n0.097276 5.847460 0.110159\nLi V O F\n12 4 12 4\ndirect\n0.383391 0.120829 0.126596 Li\n0.883365 0.620839 0.126604 Li\n0.116642 0.379159 0.873396 Li\n0.616612 0.879171 0.873404 Li\n0.375283 0.133830 0.630899 Li\n0.875243 0.633847 0.630901 Li\n0.124762 0.366148 0.369098 Li\n0.624721 0.866168 0.369098 Li\n0.867965 0.128636 0.375969 Li\n0.367980 0.628654 0.376008 Li\n0.632015 0.371345 0.623992 Li\n0.132030 0.871365 0.624027 Li\n0.389264 0.635093 0.880747 V\n0.610739 0.364899 0.119255 V\n0.889319 0.135133 0.880731 V\n0.110680 0.864871 0.119275 V\n0.727096 0.499783 0.897932 O\n0.227074 0.999777 0.897942 O\n0.772921 0.000225 0.102058 O\n0.272902 0.500219 0.102068 O\n0.525884 0.247528 0.886138 O\n0.025824 0.747502 0.886134 O\n0.974172 0.252501 0.113867 O\n0.474111 0.752477 0.113868 O\n0.502785 0.264900 0.359828 O\n0.002754 0.764886 0.359863 O\n0.997252 0.235114 0.640130 O\n0.497216 0.735100 0.640173 O\n0.744661 0.005967 0.628243 F\n0.244665 0.505953 0.628236 F\n0.755336 0.494046 0.371769 F\n0.255337 0.994034 0.371753 F\n",
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"formula_full": "Li12 V4 O12 F4",
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{
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"structure_string": "Mg14 V1 Sn1\n1.0\n6.290653 0.000000 -0.000000\n-3.145327 5.447865 -0.000000\n-0.000000 0.000000 10.380946\nMg V Sn\n14 1 1\ndirect\n0.167135 0.833567 0.125000 Mg\n0.165424 0.832712 0.625000 Mg\n0.666433 0.332865 0.125000 Mg\n0.667288 0.334576 0.625000 Mg\n0.666433 0.833567 0.125000 Mg\n0.667288 0.832712 0.625000 Mg\n0.331400 0.168600 0.369937 Mg\n0.331400 0.168600 0.880063 Mg\n0.331400 0.662801 0.369937 Mg\n0.331400 0.662801 0.880063 Mg\n0.837199 0.168600 0.369937 Mg\n0.837199 0.168600 0.880063 Mg\n0.833333 0.666667 0.374164 Mg\n0.833333 0.666667 0.875836 Mg\n0.166667 0.333333 0.125000 V\n0.166667 0.333333 0.625000 Sn\n",
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],
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"formula_full": "Mg14 V1 Sn1",
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{
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"structure_string": "Mn4 Zn1 Cu3 O12\n1.0\n-0.113451 0.090712 6.399267\n5.990776 -0.081898 -2.239843\n-2.983691 5.231356 -2.005882\nMn Zn Cu O\n4 1 3 12\ndirect\n0.500028 0.000044 0.000099 Mn\n0.999958 0.999913 0.499960 Mn\n0.500046 0.499971 0.499949 Mn\n0.000023 0.500082 0.000028 Mn\n0.999946 0.000281 0.000140 Zn\n0.000034 0.500016 0.499975 Cu\n0.499745 0.999890 0.499786 Cu\n0.500073 0.499890 0.999930 Cu\n0.139366 0.829376 0.319254 O\n0.860777 0.170709 0.680878 O\n0.507325 0.821301 0.681113 O\n0.163865 0.298799 0.462403 O\n0.321584 0.473075 0.182432 O\n0.296284 0.137321 0.821398 O\n0.175634 0.692298 0.869032 O\n0.678390 0.526869 0.817581 O\n0.492712 0.178699 0.319006 O\n0.836110 0.701189 0.537560 O\n0.703733 0.862689 0.178616 O\n0.824368 0.307588 0.130861 O\n",
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},
{
"id": "mp-1571056",
"created_at": "2022-09-04T14:40:34.389646Z",
"structure_string": "Li4 Mn4 Fe2 O12\n1.0\n5.121650 0.061028 -0.000266\n-2.521051 4.458631 -0.000269\n-0.000532 -0.000934 10.273123\nLi Mn Fe O\n4 4 2 12\ndirect\n0.127979 0.629597 0.750176 Li\n0.370403 0.872019 0.249822 Li\n0.639306 0.140121 0.749884 Li\n0.859877 0.360694 0.250117 Li\n0.667116 0.332891 0.000001 Mn\n0.833157 0.166835 0.500000 Mn\n0.159299 0.840691 0.500000 Mn\n0.340424 0.659580 0.000000 Mn\n0.501112 0.498882 0.500000 Fe\n0.998388 0.001620 0.000000 Fe\n0.155023 0.164050 0.596655 O\n0.344659 0.334523 0.095979 O\n0.665484 0.655348 0.904021 O\n0.835944 0.844970 0.403344 O\n0.003679 0.652335 0.101918 O\n0.959856 0.315430 0.889351 O\n0.152582 0.503087 0.398580 O\n0.496906 0.847413 0.601420 O\n0.347671 0.996327 0.898082 O\n0.540388 0.183828 0.389333 O\n0.816168 0.459608 0.610667 O\n0.684577 0.040151 0.110649 O\n",
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{
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{
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"structure_string": "Mn4 As4 H8 O20\n1.0\n5.188787 -0.067621 -1.318569\n-0.960308 5.153959 6.298141\n1.058549 -5.045905 8.942178\nMn As H O\n4 4 8 20\ndirect\n0.500045 0.500116 0.499901 Mn\n0.999872 0.499896 0.999894 Mn\n0.500093 0.999946 0.999988 Mn\n0.000044 0.000061 0.500019 Mn\n0.567306 0.590786 0.158891 As\n0.567418 0.090944 0.658896 As\n0.432562 0.409063 0.841085 As\n0.432516 0.909132 0.341113 As\n0.880975 0.624371 0.673947 H\n0.880993 0.124357 0.173972 H\n0.049799 0.160683 0.041322 H\n0.049775 0.660712 0.541307 H\n0.118989 0.375675 0.326055 H\n0.118985 0.875687 0.826079 H\n0.950297 0.839301 0.958746 H\n0.950287 0.339335 0.458735 H\n0.108661 0.820384 0.929269 O\n0.108653 0.320399 0.429259 O\n0.891366 0.179590 0.070756 O\n0.891341 0.679618 0.570756 O\n0.336811 0.398342 0.679656 O\n0.336672 0.898276 0.179718 O\n0.284195 0.543705 0.880197 O\n0.284273 0.043879 0.380210 O\n0.663327 0.601728 0.320253 O\n0.663318 0.101724 0.820299 O\n0.715688 0.456084 0.119802 O\n0.715761 0.956268 0.619816 O\n0.769607 0.505754 0.838601 O\n0.769612 0.005602 0.338706 O\n0.331318 0.193138 0.961056 O\n0.331255 0.693156 0.461045 O\n0.230231 0.494214 0.161294 O\n0.230400 0.994412 0.661347 O\n0.668780 0.806795 0.039022 O\n0.668776 0.306864 0.538988 O\n",
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},
{
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"structure_string": "Co2 H12 Br4\n1.0\n7.320571 0.000000 -0.609637\n0.000000 4.967486 0.000000\n-0.239316 0.000000 8.885723\nCo H Br\n2 12 4\ndirect\n0.000000 0.250000 0.000000 Co\n0.000000 0.750000 0.000000 Co\n0.332255 0.000000 0.543929 H\n0.667745 0.500000 0.456071 H\n0.046784 0.000000 0.835619 H\n0.953216 0.500000 0.164381 H\n0.428678 0.000000 0.525219 H\n0.571322 0.500000 0.474781 H\n0.061966 0.000000 0.116016 H\n0.938034 0.500000 0.883984 H\n0.946282 0.000000 0.432136 H\n0.053718 0.500000 0.567864 H\n0.137556 0.000000 0.900042 H\n0.862444 0.500000 0.099958 H\n0.161855 0.500000 0.441783 Br\n0.838145 0.000000 0.558217 Br\n0.278538 0.500000 0.044619 Br\n0.721462 0.000000 0.955381 Br\n",
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"elements": [
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],
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"density": 2.3155523980937636,
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"volume": 322.40310567818693,
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{
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"structure_string": "Gd2 Ga6\n1.0\n3.158668 -5.470974 0.000000\n3.158668 5.470974 0.000000\n0.000000 0.000000 4.592810\nGd Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Gd\n0.666667 0.333333 0.250000 Gd\n0.147402 0.294804 0.250000 Ga\n0.705196 0.852598 0.250000 Ga\n0.147402 0.852598 0.250000 Ga\n0.852598 0.705196 0.750000 Ga\n0.294804 0.147402 0.750000 Ga\n0.852598 0.147402 0.750000 Ga\n",
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{
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"structure_string": "Si2 H24 C4 N4 F12\n1.0\n6.406600 0.000000 0.000000\n0.000000 7.309531 0.000000\n0.000000 0.000000 9.484001\nSi H C N F\n2 24 4 4 12\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.870021 0.658314 0.632733 H\n0.139318 0.501314 0.140866 H\n0.860682 0.498686 0.859134 H\n0.639318 0.998686 0.640866 H\n0.139318 0.498686 0.859134 H\n0.360682 0.001314 0.359134 H\n0.129979 0.658314 0.632733 H\n0.870021 0.341686 0.367267 H\n0.360682 0.998686 0.640866 H\n0.860682 0.501314 0.140866 H\n0.370021 0.158314 0.867267 H\n0.629979 0.841686 0.132733 H\n0.500000 0.128964 0.228022 H\n0.639318 0.001314 0.359134 H\n0.000000 0.779267 0.755689 H\n0.000000 0.220733 0.244311 H\n0.129979 0.341686 0.367267 H\n0.629979 0.158314 0.867267 H\n0.000000 0.628964 0.271978 H\n0.500000 0.720733 0.255689 H\n0.000000 0.371036 0.728022 H\n0.500000 0.279267 0.744311 H\n0.370021 0.841686 0.132733 H\n0.500000 0.871036 0.771978 H\n0.500000 0.994811 0.707225 C\n0.500000 0.005189 0.292775 C\n0.000000 0.505189 0.207225 C\n0.000000 0.494811 0.792775 C\n0.500000 0.842206 0.198700 N\n0.000000 0.657794 0.698700 N\n0.000000 0.342206 0.301300 N\n0.500000 0.157794 0.801300 N\n0.500000 0.511564 0.681285 F\n0.000000 0.011564 0.818715 F\n0.309508 0.666087 0.492621 F\n0.500000 0.488436 0.318715 F\n0.309508 0.333913 0.507379 F\n0.690492 0.333913 0.507379 F\n0.190492 0.166087 0.007379 F\n0.809508 0.166087 0.007379 F\n0.690492 0.666087 0.492621 F\n0.809508 0.833913 0.992621 F\n0.000000 0.988436 0.181285 F\n0.190492 0.833913 0.992621 F\n",
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"formula_full": "Si2 H24 C4 N4 F12",
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}
]
}