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{
"id": "mp-1095829",
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"structure_string": "Na1 Mg2 Tl1\n1.0\n-6.111598 6.123834 8.819410\n6.111598 -6.123834 8.819410\n6.111598 6.123834 -8.819410\nNa Mg Tl\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.254883 0.254883 Mg\n0.000000 0.745117 0.745117 Mg\n0.000000 0.500000 0.500000 Tl\n",
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{
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"structure_string": "Ba6 Li4 B20 H12 O44\n1.0\n3.709794 5.759239 0.000000\n-3.709794 5.759239 0.000000\n0.000000 5.138305 20.486837\nBa Li B H O\n6 4 20 12 44\ndirect\n0.862887 0.923977 0.095755 Ba\n0.076023 0.137113 0.404245 Ba\n0.137113 0.076023 0.904245 Ba\n0.923977 0.862887 0.595755 Ba\n0.747931 0.252069 0.250000 Ba\n0.252069 0.747931 0.750000 Ba\n0.272946 0.185482 0.039327 Li\n0.814518 0.727054 0.460673 Li\n0.727054 0.814518 0.960673 Li\n0.185482 0.272946 0.539327 Li\n0.386189 0.414182 0.132397 B\n0.585818 0.613811 0.367603 B\n0.613811 0.585818 0.867603 B\n0.414182 0.386189 0.632397 B\n0.179062 0.402202 0.246931 B\n0.597798 0.820938 0.253069 B\n0.820938 0.597798 0.753069 B\n0.402202 0.179062 0.746931 B\n0.753661 0.459225 0.089974 B\n0.540775 0.246339 0.410026 B\n0.246339 0.540775 0.910026 B\n0.459225 0.753661 0.589974 B\n0.401558 0.733001 0.049795 B\n0.266999 0.598442 0.450205 B\n0.598442 0.266999 0.950205 B\n0.733001 0.401558 0.549795 B\n0.291794 0.087530 0.184085 B\n0.912470 0.708206 0.315915 B\n0.708206 0.912470 0.815915 B\n0.087530 0.291794 0.684085 B\n0.868936 0.377470 0.000711 H\n0.622530 0.131064 0.499289 H\n0.131064 0.622530 0.999289 H\n0.377470 0.868936 0.500711 H\n0.023692 0.412964 0.129168 H\n0.587036 0.976308 0.370832 H\n0.976308 0.587036 0.870832 H\n0.412964 0.023692 0.629168 H\n0.221761 0.822203 0.186697 H\n0.177797 0.778239 0.313303 H\n0.778239 0.177797 0.813303 H\n0.822203 0.221761 0.686697 H\n0.623117 0.335342 0.126256 O\n0.664658 0.376883 0.373744 O\n0.376883 0.664658 0.873744 O\n0.335342 0.623117 0.626256 O\n0.308565 0.246934 0.126837 O\n0.753066 0.691435 0.373163 O\n0.691435 0.753066 0.873163 O\n0.246934 0.308565 0.626837 O\n0.622989 0.666984 0.053887 O\n0.333016 0.377011 0.446113 O\n0.377011 0.333016 0.946113 O\n0.666984 0.622989 0.553887 O\n0.174996 0.204647 0.242667 O\n0.795353 0.825004 0.257333 O\n0.825004 0.795353 0.757333 O\n0.204647 0.174996 0.742667 O\n0.295021 0.597953 0.082256 O\n0.402047 0.704979 0.417744 O\n0.704979 0.402047 0.917744 O\n0.597953 0.295021 0.582256 O\n0.928128 0.327009 0.042063 O\n0.672991 0.071872 0.457937 O\n0.071872 0.672991 0.957937 O\n0.327009 0.928128 0.542063 O\n0.865091 0.499743 0.136582 O\n0.500257 0.134909 0.363418 O\n0.134909 0.500257 0.863418 O\n0.499743 0.865091 0.636582 O\n0.063387 0.488214 0.302932 O\n0.511786 0.936613 0.197068 O\n0.936613 0.511786 0.697068 O\n0.488214 0.063387 0.802932 O\n0.160090 0.977967 0.171508 O\n0.022033 0.839910 0.328492 O\n0.839910 0.022033 0.828492 O\n0.977967 0.160090 0.671508 O\n0.292335 0.920600 0.014744 O\n0.079400 0.707665 0.485256 O\n0.707665 0.079400 0.985256 O\n0.920600 0.292335 0.514744 O\n0.295931 0.495130 0.199401 O\n0.504870 0.704069 0.300599 O\n0.704069 0.504870 0.800599 O\n0.495130 0.295931 0.699401 O\n",
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"density": 3.3839798328774116,
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"formula_full": "Ba6 Li4 B20 H12 O44",
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{
"id": "mp-1245911",
"created_at": "2022-09-04T14:48:06.230225Z",
"structure_string": "Sr8 Ca4 N8\n1.0\n7.027855 0.900953 0.000000\n12.140329 5.806569 0.000000\n0.000000 0.000000 18.678414\nSr Ca N\n8 4 8\ndirect\n0.000000 0.528409 0.858245 Sr\n0.000000 0.471591 0.141755 Sr\n0.000000 0.971591 0.358245 Sr\n0.000000 0.028409 0.641755 Sr\n0.000000 0.142578 0.983756 Sr\n0.000000 0.857422 0.016244 Sr\n0.000000 0.357422 0.483756 Sr\n0.000000 0.642578 0.516244 Sr\n0.000000 0.305089 0.658409 Ca\n0.000000 0.694911 0.341591 Ca\n0.000000 0.194911 0.158409 Ca\n0.000000 0.805089 0.841591 Ca\n0.000000 0.454920 0.607671 N\n0.000000 0.545080 0.392329 N\n0.000000 0.045080 0.107671 N\n0.000000 0.954920 0.892329 N\n0.000000 0.189443 0.575862 N\n0.000000 0.810557 0.424138 N\n0.000000 0.310557 0.075862 N\n0.000000 0.689443 0.924138 N\n",
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"elements": [
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"volume": 557.92159524989,
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"formula_full": "Sr8 Ca4 N8",
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{
"id": "mp-542754",
"created_at": "2022-09-04T14:48:06.232124Z",
"structure_string": "Tb8 Si20 Os12\n1.0\n10.747545 0.000000 0.000000\n0.000000 10.747545 0.000000\n0.000000 0.000000 5.699528\nTb Si Os\n8 20 12\ndirect\n0.764506 0.929504 0.500000 Tb\n0.429504 0.264506 0.000000 Tb\n0.264506 0.570496 0.000000 Tb\n0.570496 0.735494 0.000000 Tb\n0.235494 0.070496 0.500000 Tb\n0.070496 0.764506 0.500000 Tb\n0.735494 0.429504 0.000000 Tb\n0.929504 0.235494 0.500000 Tb\n0.500000 0.500000 0.743199 Si\n0.973776 0.320076 0.000000 Si\n0.026224 0.679924 0.000000 Si\n0.672839 0.172839 0.250000 Si\n0.672839 0.172839 0.750000 Si\n0.327161 0.827161 0.750000 Si\n0.327161 0.827161 0.250000 Si\n0.320076 0.026224 0.000000 Si\n0.000000 0.000000 0.756801 Si\n0.500000 0.500000 0.256801 Si\n0.179924 0.526224 0.500000 Si\n0.526224 0.820076 0.500000 Si\n0.172839 0.327161 0.250000 Si\n0.679924 0.973776 0.000000 Si\n0.000000 0.000000 0.243199 Si\n0.473776 0.179924 0.500000 Si\n0.827161 0.672839 0.250000 Si\n0.820076 0.473776 0.500000 Si\n0.172839 0.327161 0.750000 Si\n0.827161 0.672839 0.750000 Si\n0.353443 0.374398 0.500000 Os\n0.500000 0.000000 0.750000 Os\n0.853443 0.125602 0.000000 Os\n0.874398 0.853443 0.000000 Os\n0.000000 0.500000 0.250000 Os\n0.125602 0.146557 0.000000 Os\n0.646557 0.625602 0.500000 Os\n0.146557 0.874398 0.000000 Os\n0.374398 0.646557 0.500000 Os\n0.500000 0.000000 0.250000 Os\n0.625602 0.353443 0.500000 Os\n0.000000 0.500000 0.750000 Os\n",
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"formula_full": "Tb8 Si20 Os12",
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{
"id": "mp-1191782",
"created_at": "2022-09-04T14:48:06.239888Z",
"structure_string": "Nd5 Cu5 O13\n1.0\n8.458475 0.000000 0.000000\n0.000000 3.841557 0.000000\n-0.040861 0.000000 8.502751\nNd Cu O\n5 5 13\ndirect\n0.500000 0.500000 0.500000 Nd\n0.856864 0.500000 0.269940 Nd\n0.143136 0.500000 0.730060 Nd\n0.733057 0.500000 0.853858 Nd\n0.266943 0.500000 0.146142 Nd\n0.000000 0.000000 0.000000 Cu\n0.840883 0.000000 0.572653 Cu\n0.159117 0.000000 0.427347 Cu\n0.570670 0.000000 0.165890 Cu\n0.429330 0.000000 0.834110 Cu\n0.950389 0.000000 0.767883 O\n0.049611 0.000000 0.232117 O\n0.610677 0.000000 0.702975 O\n0.389323 0.000000 0.297025 O\n0.712870 0.000000 0.389241 O\n0.287130 0.000000 0.610759 O\n0.760678 0.000000 0.047101 O\n0.239322 0.000000 0.952899 O\n0.828687 0.500000 0.575479 O\n0.171313 0.500000 0.424521 O\n0.570187 0.500000 0.185291 O\n0.429813 0.500000 0.814709 O\n0.000000 0.500000 0.000000 O\n",
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{
"id": "mp-1228869",
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"structure_string": "Ba10 Bi2 Pb8 O30\n1.0\n3.072617 21.922340 0.000000\n-3.072617 21.922340 0.000000\n0.000000 0.880625 6.158883\nBa Bi Pb O\n10 2 8 30\ndirect\n0.351279 0.351279 0.145000 Ba\n0.549628 0.549628 0.943498 Ba\n0.950333 0.950333 0.543003 Ba\n0.750063 0.750063 0.748325 Ba\n0.148754 0.148754 0.349593 Ba\n0.450372 0.450372 0.056502 Ba\n0.648721 0.648721 0.855000 Ba\n0.049667 0.049667 0.456997 Ba\n0.851246 0.851246 0.650407 Ba\n0.249937 0.249937 0.251675 Ba\n0.300022 0.300022 0.698828 Bi\n0.699978 0.699978 0.301172 Bi\n0.099642 0.099642 0.902179 Pb\n0.500000 0.500000 0.500000 Pb\n0.900358 0.900358 0.097821 Pb\n0.400559 0.400559 0.600972 Pb\n0.800363 0.800363 0.200388 Pb\n0.199637 0.199637 0.799612 Pb\n0.599441 0.599441 0.399028 Pb\n0.000000 0.000000 0.000000 Pb\n0.142274 0.641900 0.857329 O\n0.344032 0.843594 0.656148 O\n0.742145 0.242240 0.257942 O\n0.540116 0.044403 0.460501 O\n0.942236 0.445908 0.059735 O\n0.156406 0.655968 0.343852 O\n0.358100 0.857726 0.142671 O\n0.757760 0.257855 0.742058 O\n0.554092 0.057764 0.940265 O\n0.955597 0.459884 0.539499 O\n0.641900 0.142274 0.857329 O\n0.843594 0.344032 0.656148 O\n0.242240 0.742145 0.257942 O\n0.044403 0.540116 0.460501 O\n0.445908 0.942236 0.059735 O\n0.655968 0.156406 0.343852 O\n0.857726 0.358100 0.142671 O\n0.257855 0.757760 0.742058 O\n0.057764 0.554092 0.940265 O\n0.459884 0.955597 0.539499 O\n0.349177 0.349177 0.588609 O\n0.749752 0.749752 0.190447 O\n0.150297 0.150297 0.786986 O\n0.549884 0.549884 0.379445 O\n0.949998 0.949998 0.980152 O\n0.250248 0.250248 0.809553 O\n0.650823 0.650823 0.411391 O\n0.050002 0.050002 0.019848 O\n0.450116 0.450116 0.620555 O\n0.849703 0.849703 0.213014 O\n",
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"formula_full": "Ba10 Bi2 Pb8 O30",
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"spacegroup": 12
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{
"id": "mp-24798",
"created_at": "2022-09-04T14:48:06.638876Z",
"structure_string": "Rb3 B12 H12 Cl1\n1.0\n4.865342 -5.113239 0.000000\n4.865342 5.113239 0.000000\n-0.508425 0.000000 7.039764\nRb B H Cl\n3 12 12 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.121327 0.839926 0.121327 B\n0.878673 0.160074 0.878673 B\n0.160074 0.878673 0.878673 B\n0.878673 0.878673 0.160074 B\n0.057973 0.057973 0.231551 B\n0.231551 0.057973 0.057973 B\n0.057973 0.231551 0.057973 B\n0.942027 0.768449 0.942027 B\n0.942027 0.942027 0.768449 B\n0.768449 0.942027 0.942027 B\n0.121327 0.121327 0.839926 B\n0.839926 0.121327 0.121327 B\n0.790954 0.790954 0.272273 H\n0.272273 0.790954 0.790954 H\n0.790954 0.272273 0.790954 H\n0.209046 0.727727 0.209046 H\n0.900676 0.900676 0.604138 H\n0.604138 0.900676 0.900676 H\n0.900676 0.604138 0.900676 H\n0.099324 0.395862 0.099324 H\n0.099324 0.099324 0.395862 H\n0.395862 0.099324 0.099324 H\n0.209046 0.209046 0.727727 H\n0.727727 0.209046 0.209046 H\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 28,
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{
"id": "mp-634105",
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"structure_string": "H1 Br1\n1.0\n0.000000 4.038815 4.254400\n1.676888 0.000000 4.254400\n1.676888 4.038815 0.000000\nH Br\n1 1\ndirect\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 Br\n",
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{
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{
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{
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