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{
"id": "mp-1199443",
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"structure_string": "Sn8 H48 C8 N24 Cl24\n1.0\n7.953218 0.000000 0.000000\n0.000000 12.396789 0.000000\n0.000000 0.000000 18.290690\nSn H C N Cl\n8 48 8 24 24\ndirect\n0.674017 0.761541 0.380946 Sn\n0.174017 0.738459 0.619054 Sn\n0.325983 0.261541 0.119054 Sn\n0.825983 0.238459 0.880946 Sn\n0.325983 0.238459 0.619054 Sn\n0.825983 0.261541 0.380946 Sn\n0.674017 0.738459 0.880946 Sn\n0.174017 0.761541 0.119054 Sn\n0.020025 0.939484 0.302912 H\n0.520025 0.560516 0.697088 H\n0.979975 0.439484 0.197088 H\n0.479975 0.060516 0.802912 H\n0.979975 0.060516 0.697088 H\n0.479975 0.439484 0.302912 H\n0.020025 0.560516 0.802912 H\n0.520025 0.939484 0.197088 H\n0.105797 0.050067 0.258645 H\n0.605797 0.449933 0.741355 H\n0.894203 0.550067 0.241355 H\n0.394203 0.949933 0.758645 H\n0.894203 0.949933 0.741355 H\n0.394203 0.550067 0.258645 H\n0.105797 0.449933 0.758645 H\n0.605797 0.050067 0.241355 H\n0.295898 0.165130 0.321682 H\n0.795898 0.334870 0.678318 H\n0.704102 0.665130 0.178318 H\n0.204102 0.834870 0.821682 H\n0.704102 0.834870 0.678318 H\n0.204102 0.665130 0.321682 H\n0.295898 0.334870 0.821682 H\n0.795898 0.165130 0.178318 H\n0.371986 0.125966 0.406764 H\n0.871986 0.374034 0.593236 H\n0.628014 0.625966 0.093236 H\n0.128014 0.874034 0.906764 H\n0.628014 0.874034 0.593236 H\n0.128014 0.625966 0.406764 H\n0.371986 0.374034 0.906764 H\n0.871986 0.125966 0.093236 H\n0.092757 0.902976 0.425272 H\n0.592757 0.597024 0.574728 H\n0.907243 0.402976 0.074728 H\n0.407243 0.097024 0.925272 H\n0.907243 0.097024 0.574728 H\n0.407243 0.402976 0.425272 H\n0.092757 0.597024 0.925272 H\n0.592757 0.902976 0.074728 H\n0.262796 0.971828 0.463468 H\n0.762796 0.528172 0.536532 H\n0.737204 0.471828 0.036532 H\n0.237204 0.028172 0.963468 H\n0.737204 0.028172 0.536532 H\n0.237204 0.471828 0.463468 H\n0.262796 0.528172 0.963468 H\n0.762796 0.971828 0.036532 H\n0.188724 0.027411 0.363292 C\n0.688724 0.472589 0.636708 C\n0.811276 0.527411 0.136708 C\n0.311276 0.972589 0.863292 C\n0.811276 0.972589 0.636708 C\n0.311276 0.527411 0.363292 C\n0.188724 0.472589 0.863292 C\n0.688724 0.027411 0.136708 C\n0.086373 0.009945 0.306300 N\n0.586373 0.490055 0.693700 N\n0.913627 0.509945 0.193700 N\n0.413627 0.990055 0.806300 N\n0.913627 0.990055 0.693700 N\n0.413627 0.509945 0.306300 N\n0.086373 0.490055 0.806300 N\n0.586373 0.009945 0.193700 N\n0.296373 0.110300 0.362937 N\n0.796373 0.389700 0.637063 N\n0.703627 0.610300 0.137063 N\n0.203627 0.889700 0.862937 N\n0.703627 0.889700 0.637063 N\n0.203627 0.610300 0.362937 N\n0.296373 0.389700 0.862937 N\n0.796373 0.110300 0.137063 N\n0.182759 0.960973 0.420773 N\n0.682759 0.539027 0.579227 N\n0.817241 0.460973 0.079227 N\n0.317241 0.039027 0.920773 N\n0.817241 0.039027 0.579227 N\n0.317241 0.460973 0.420773 N\n0.182759 0.539027 0.920773 N\n0.682759 0.960973 0.079227 N\n0.888628 0.768941 0.272880 Cl\n0.388628 0.731059 0.727120 Cl\n0.111372 0.268941 0.227120 Cl\n0.611372 0.231059 0.772880 Cl\n0.111372 0.231059 0.727120 Cl\n0.611372 0.268941 0.272880 Cl\n0.888628 0.731059 0.772880 Cl\n0.388628 0.768941 0.227120 Cl\n0.672961 0.963173 0.393821 Cl\n0.172961 0.536827 0.606179 Cl\n0.327039 0.463173 0.106179 Cl\n0.827039 0.036827 0.893821 Cl\n0.327039 0.036827 0.606179 Cl\n0.827039 0.463173 0.393821 Cl\n0.672961 0.536827 0.893821 Cl\n0.172961 0.963173 0.106179 Cl\n0.917707 0.746829 0.473255 Cl\n0.417707 0.753171 0.526745 Cl\n0.082293 0.246829 0.026745 Cl\n0.582293 0.253171 0.973255 Cl\n0.082293 0.253171 0.526745 Cl\n0.582293 0.246829 0.473255 Cl\n0.917707 0.753171 0.973255 Cl\n0.417707 0.746829 0.026745 Cl\n",
"nsites": 112,
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"elements": [
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"H",
"C",
"N",
"Cl"
],
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"formula_full": "Sn8 H48 C8 N24 Cl24",
"formula_reduced": "SnH6C(NCl)3",
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"updated_at": "2021-11-28T01:39:53.132000Z",
"spacegroup": 61
},
{
"id": "mp-1032893",
"created_at": "2022-09-04T14:39:12.764738Z",
"structure_string": "Ca1 Mg6 Zn1 O8\n1.0\n8.630399 0.000000 0.000000\n-0.000000 4.392502 0.000000\n0.000000 0.000000 4.392502\nCa Mg Zn O\n1 6 1 8\ndirect\n-0.000000 0.000000 0.000000 Ca\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256914 -0.000000 0.500000 Mg\n0.743086 0.000000 0.500000 Mg\n0.256914 0.500000 -0.000000 Mg\n0.743086 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Zn\n0.262671 0.000000 -0.000000 O\n0.737329 -0.000000 0.000000 O\n0.250550 0.500000 0.500000 O\n0.749450 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Ca-Mg-O-Zn",
"density": 3.7826059254166933,
"density_atomic": 0.09608711907643976,
"volume": 166.51555540208872,
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"formula_full": "Ca1 Mg6 Zn1 O8",
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"spacegroup": 123
},
{
"id": "mp-1245192",
"created_at": "2022-09-04T14:39:21.503484Z",
"structure_string": "Ba50 O50\n1.0\n13.237707 0.308153 -0.495902\n0.325667 14.539695 0.351135\n-0.500078 0.337830 13.621867\nBa O\n50 50\ndirect\n0.511925 0.599785 0.599284 Ba\n0.985675 0.738708 0.378713 Ba\n0.055214 0.989197 0.136679 Ba\n0.102394 0.044973 0.868207 Ba\n0.303545 0.080694 0.084784 Ba\n0.847753 0.966779 0.400884 Ba\n0.828825 0.637796 0.671600 Ba\n0.716421 0.802021 0.168431 Ba\n0.033487 0.523699 0.847499 Ba\n0.057884 0.053837 0.572339 Ba\n0.262435 0.524478 0.068870 Ba\n0.464422 0.915736 0.528701 Ba\n0.224876 0.807115 0.525907 Ba\n0.859514 0.266989 0.275196 Ba\n0.659339 0.414067 0.458177 Ba\n0.431071 0.269557 0.286620 Ba\n0.144957 0.305401 0.063401 Ba\n0.463027 0.707765 0.347983 Ba\n0.150796 0.279987 0.319645 Ba\n0.657690 0.161904 0.435883 Ba\n0.708838 0.432702 0.774551 Ba\n0.676255 0.088964 0.103840 Ba\n0.512255 0.987253 0.292364 Ba\n0.176405 0.562646 0.604909 Ba\n0.889864 0.442444 0.067787 Ba\n0.310907 0.943115 0.752653 Ba\n0.802335 0.905733 0.889293 Ba\n0.217791 0.762442 0.251813 Ba\n0.864245 0.233228 0.625241 Ba\n0.517320 0.982312 0.917255 Ba\n0.402953 0.816795 0.080533 Ba\n0.001953 0.761269 0.028763 Ba\n0.225445 0.019373 0.351058 Ba\n0.419864 0.486424 0.836850 Ba\n0.706713 0.626007 0.941324 Ba\n0.596345 0.203031 0.760636 Ba\n0.713976 0.953840 0.627137 Ba\n0.002560 0.822092 0.678186 Ba\n0.310396 0.156655 0.539709 Ba\n0.230915 0.726271 0.838061 Ba\n0.960712 0.456971 0.479302 Ba\n0.306845 0.498159 0.356267 Ba\n0.895361 0.207391 0.932600 Ba\n0.563773 0.526264 0.197304 Ba\n0.619979 0.324148 0.037830 Ba\n0.514140 0.769216 0.763363 Ba\n0.370568 0.227334 0.886144 Ba\n0.128314 0.305004 0.774822 Ba\n0.714900 0.691476 0.431424 Ba\n0.427444 0.357649 0.591710 Ba\n0.806672 0.771164 0.005944 O\n0.337510 0.851987 0.382742 O\n0.632466 0.986021 0.450182 O\n0.558762 0.760353 0.527252 O\n0.992378 0.357953 0.942022 O\n0.367538 0.230668 0.704448 O\n0.822393 0.824460 0.730290 O\n0.360476 0.652229 0.175429 O\n0.585788 0.135935 0.243264 O\n0.356948 0.505444 0.659500 O\n0.840010 0.551705 0.844448 O\n0.610067 0.271762 0.569439 O\n0.244442 0.925351 0.136753 O\n0.256389 0.983255 0.566920 O\n0.263486 0.405839 0.922287 O\n0.792371 0.243741 0.085602 O\n0.546917 0.353167 0.844961 O\n0.560623 0.150088 0.962150 O\n0.558740 0.955232 0.729970 O\n0.009909 0.883844 0.490040 O\n0.342006 0.041922 0.906167 O\n0.947894 0.996044 0.969138 O\n0.776187 0.252292 0.786973 O\n0.409334 0.812497 0.902657 O\n0.336289 0.768847 0.681607 O\n0.150993 0.139511 0.199701 O\n0.837940 0.331418 0.446348 O\n0.485070 0.543046 0.416782 O\n0.569857 0.599280 0.803986 O\n0.280118 0.389678 0.200342 O\n0.052050 0.433909 0.652793 O\n0.696839 0.526575 0.605644 O\n0.183378 0.178174 0.957751 O\n0.138329 0.881098 0.798807 O\n0.692737 0.484581 0.059215 O\n0.586660 0.366867 0.281673 O\n0.388534 0.097424 0.375719 O\n0.184378 0.649903 0.416526 O\n0.036162 0.159312 0.725178 O\n0.565020 0.924822 0.112736 O\n0.830153 0.080612 0.542629 O\n0.317765 0.329553 0.434708 O\n0.894049 0.620864 0.487670 O\n0.106960 0.620627 0.993081 O\n0.803097 0.817385 0.339611 O\n0.128965 0.153779 0.449610 O\n0.035856 0.817436 0.200525 O\n0.085157 0.664744 0.722461 O\n0.627861 0.677364 0.256070 O\n0.984329 0.370567 0.226864 O\n",
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{
"id": "mp-1257987",
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"structure_string": "Ca16 Mg1 Al14 Si9 O56\n1.0\n6.793461 0.028513 -0.072396\n0.025673 7.149068 -0.137868\n0.231994 -0.506266 27.776198\nCa Mg Al Si O\n16 1 14 9 56\ndirect\n0.205476 0.087690 0.164946 Ca\n0.256441 0.315767 0.425373 Ca\n0.323456 0.691826 0.020036 Ca\n0.302580 0.660585 0.778459 Ca\n0.516466 0.058991 0.732123 Ca\n0.209207 0.621942 0.294000 Ca\n0.536187 0.077683 0.972898 Ca\n0.279422 0.581942 0.540605 Ca\n0.759883 0.304657 0.091080 Ca\n0.607565 0.045154 0.341482 Ca\n0.595542 0.795714 0.466739 Ca\n0.705228 0.163178 0.847842 Ca\n0.497144 0.551622 0.657918 Ca\n0.473162 0.623161 0.184152 Ca\n0.497237 0.569716 0.892760 Ca\n0.712978 0.187368 0.603293 Ca\n0.943281 0.943526 0.241466 Mg\n0.016097 0.039719 0.987997 Al\n0.102317 0.636928 0.122214 Al\n0.031872 0.945110 0.505503 Al\n0.002927 0.011389 0.748753 Al\n0.010898 0.531811 0.877273 Al\n0.747240 0.311336 0.478966 Al\n0.809226 0.371626 0.728514 Al\n0.813660 0.396796 0.965774 Al\n0.534719 0.925395 0.110706 Al\n0.214527 0.894783 0.900536 Al\n0.222235 0.804847 0.408108 Al\n0.207731 0.864354 0.659828 Al\n0.911706 0.466078 0.374152 Al\n0.017428 0.494547 0.645849 Al\n0.801643 0.725337 0.040014 Si\n0.928305 0.405456 0.202207 Si\n0.706162 0.636097 0.284208 Si\n0.779791 0.625901 0.561345 Si\n0.759466 0.715882 0.797896 Si\n0.230474 0.235499 0.067188 Si\n0.112020 0.097089 0.342675 Si\n0.251810 0.216663 0.828438 Si\n0.246144 0.183042 0.589155 Si\n0.691610 0.562305 0.006052 O\n0.502977 0.547952 0.263151 O\n0.819012 0.416794 0.536206 O\n0.679140 0.560140 0.757686 O\n0.197229 0.819451 0.209555 O\n0.109650 0.928358 0.302293 O\n0.142952 0.592908 0.376650 O\n0.242346 0.140715 0.010983 O\n0.376116 0.795980 0.705357 O\n0.218746 0.463187 0.067562 O\n0.314023 0.777388 0.109011 O\n0.203307 0.792614 0.472260 O\n0.318803 0.214604 0.345848 O\n0.425800 0.370415 0.822572 O\n0.200702 0.687754 0.862330 O\n0.223449 0.105080 0.775204 O\n0.419055 0.341030 0.586993 O\n0.196826 0.648304 0.625523 O\n0.185038 0.111835 0.534465 O\n0.390036 0.817865 0.943943 O\n0.045341 0.151519 0.095627 O\n0.018584 0.814953 0.173880 O\n0.921244 0.245388 0.339625 O\n0.045119 0.275147 0.614091 O\n0.080897 0.008651 0.396946 O\n0.040809 0.314269 0.844408 O\n0.998383 0.960745 0.687150 O\n0.998658 0.989485 0.925946 O\n0.994027 0.821594 0.016375 O\n0.129473 0.461667 0.169445 O\n0.902369 0.405564 0.434732 O\n0.905697 0.551502 0.252234 O\n0.955839 0.768319 0.545608 O\n0.032259 0.460971 0.707668 O\n0.970988 0.804928 0.782033 O\n0.015371 0.495519 0.938671 O\n0.829773 0.203490 0.004393 O\n0.983537 0.199373 0.220716 O\n0.747221 0.597566 0.340843 O\n0.871450 0.628313 0.089661 O\n0.731756 0.422388 0.169639 O\n0.701638 0.862349 0.275561 O\n0.812804 0.172664 0.765176 O\n0.788263 0.619083 0.851204 O\n0.637277 0.314619 0.922944 O\n0.586981 0.874176 0.803453 O\n0.618653 0.878069 0.047316 O\n0.806671 0.060020 0.486665 O\n0.792935 0.586265 0.620131 O\n0.507279 0.402709 0.468545 O\n0.647167 0.289176 0.681818 O\n0.571046 0.722336 0.547816 O\n0.435968 0.169027 0.095183 O\n0.468640 0.865304 0.397002 O\n0.336826 0.018910 0.622601 O\n0.332584 0.073058 0.868784 O\n",
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{
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"structure_string": "Hg2 C4 O8\n1.0\n5.350504 0.000000 0.000000\n0.000000 5.111175 0.000000\n0.000000 2.173630 6.415084\nHg C O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.127492 0.950796 0.467895 C\n0.627492 0.049204 0.032105 C\n0.372508 0.950796 0.967895 C\n0.872508 0.049204 0.532105 C\n0.761897 0.887917 0.166067 O\n0.261897 0.112083 0.333933 O\n0.238103 0.112083 0.833933 O\n0.738103 0.887917 0.666067 O\n0.326503 0.692738 0.069059 O\n0.826503 0.307262 0.430941 O\n0.673497 0.307262 0.930941 O\n0.173497 0.692738 0.569059 O\n",
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