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{
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{
"id": "mp-1233456",
"created_at": "2022-09-04T14:39:21.165359Z",
"structure_string": "Mg1 Cr3 S6 O24\n1.0\n8.713456 -0.143719 -0.097296\n4.779808 7.287165 -0.097400\n4.780710 2.530864 6.836726\nMg Cr S O\n1 3 6 24\ndirect\n0.467079 0.467050 0.466231 Mg\n0.151732 0.151812 0.151539 Cr\n0.643395 0.643373 0.643148 Cr\n0.852914 0.852882 0.852708 Cr\n0.038775 0.759090 0.460558 S\n0.460849 0.038978 0.758779 S\n0.759094 0.460791 0.038465 S\n0.258263 0.542538 0.951891 S\n0.542445 0.951630 0.258220 S\n0.951941 0.258303 0.542256 S\n0.088463 0.308758 0.534115 O\n0.308454 0.534849 0.088305 O\n0.004168 0.964123 0.329155 O\n0.534700 0.087837 0.308749 O\n0.015958 0.729257 0.657409 O\n0.239242 0.637936 0.383782 O\n0.384163 0.239397 0.637472 O\n0.329353 0.004485 0.963712 O\n0.637858 0.383902 0.238832 O\n0.051804 0.676520 0.972916 O\n0.280070 0.348664 0.975513 O\n0.348666 0.975372 0.279735 O\n0.657693 0.016277 0.729022 O\n0.729016 0.657758 0.015747 O\n0.964147 0.329559 0.003931 O\n0.385675 0.613724 0.742067 O\n0.676671 0.972769 0.051894 O\n0.613353 0.741676 0.385703 O\n0.742058 0.385704 0.613488 O\n0.975296 0.279876 0.348643 O\n0.482841 0.895304 0.700084 O\n0.973123 0.051902 0.676466 O\n0.700423 0.482596 0.894893 O\n0.895270 0.700264 0.482386 O\n",
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{
"id": "mp-1522402",
"created_at": "2022-09-04T14:39:21.169957Z",
"structure_string": "Ba4 Sr4 Tb4 Sn4 O24\n1.0\n8.557791 0.000000 0.000000\n0.000000 8.554681 0.000000\n0.000000 0.000000 8.565873\nBa Sr Tb Sn O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.252718 0.250114 0.251248 Tb\n0.747282 0.749886 0.251248 Tb\n0.747282 0.250114 0.748752 Tb\n0.252718 0.749886 0.748752 Tb\n0.746741 0.749648 0.748914 Sn\n0.253259 0.250352 0.748914 Sn\n0.253259 0.749648 0.251086 Sn\n0.746741 0.250352 0.251086 Sn\n0.989080 0.228103 0.271841 O\n0.010920 0.771897 0.271841 O\n0.010920 0.228103 0.728159 O\n0.989080 0.771897 0.728159 O\n0.282017 0.989787 0.218929 O\n0.282017 0.010213 0.781071 O\n0.717983 0.010213 0.218929 O\n0.717983 0.989787 0.781071 O\n0.228175 0.273791 0.989645 O\n0.771825 0.273791 0.010356 O\n0.228175 0.726209 0.010356 O\n0.771825 0.726209 0.989645 O\n0.509328 0.285894 0.215265 O\n0.490672 0.714106 0.215265 O\n0.490672 0.285894 0.784735 O\n0.509328 0.714106 0.784735 O\n0.220393 0.510109 0.286166 O\n0.220393 0.489891 0.713834 O\n0.779607 0.489891 0.286166 O\n0.779607 0.510109 0.713834 O\n0.286807 0.216194 0.510056 O\n0.713193 0.216194 0.489944 O\n0.286807 0.783806 0.489944 O\n0.713193 0.783806 0.510056 O\n",
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"formula_full": "Ba4 Sr4 Tb4 Sn4 O24",
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"energy": -283.66311524,
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"spacegroup": 16
},
{
"id": "mp-16864",
"created_at": "2022-09-04T14:39:21.271301Z",
"structure_string": "Rb2 V6 O16\n1.0\n8.716966 0.000000 0.000000\n0.000000 5.134719 0.000000\n0.000000 1.274999 8.100555\nRb V O\n2 6 16\ndirect\n0.250000 0.049307 0.055828 Rb\n0.750000 0.950693 0.944172 Rb\n0.556880 0.445947 0.324499 V\n0.056880 0.554053 0.675501 V\n0.443120 0.554053 0.675501 V\n0.943120 0.445947 0.324499 V\n0.250000 0.077996 0.567091 V\n0.750000 0.922004 0.432909 V\n0.603588 0.121934 0.287650 O\n0.103588 0.878066 0.712350 O\n0.396412 0.878066 0.712350 O\n0.896412 0.121934 0.287650 O\n0.555356 0.422396 0.825651 O\n0.055356 0.577604 0.174349 O\n0.444644 0.577604 0.174349 O\n0.944644 0.422396 0.825651 O\n0.750000 0.087204 0.586872 O\n0.250000 0.912796 0.413128 O\n0.750000 0.589542 0.256178 O\n0.250000 0.410458 0.743822 O\n0.910552 0.673917 0.496711 O\n0.410552 0.326083 0.503289 O\n0.089448 0.326083 0.503289 O\n0.589448 0.673917 0.496711 O\n",
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"density": 3.3550916062881084,
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"volume": 362.57412597456045,
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"formula_full": "Rb2 V6 O16",
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"spacegroup": 11
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{
"id": "mp-720586",
"created_at": "2022-09-04T14:39:21.172166Z",
"structure_string": "Ca8 H32 N8 Cl8 O40\n1.0\n6.721208 0.000000 0.000000\n0.000000 9.145815 0.000000\n0.000000 0.000000 19.978314\nCa H N Cl O\n8 32 8 8 40\ndirect\n0.547450 0.945852 0.344247 Ca\n0.952550 0.445852 0.655753 Ca\n0.047450 0.054148 0.155753 Ca\n0.452550 0.554148 0.844247 Ca\n0.452550 0.054148 0.655753 Ca\n0.047450 0.554148 0.344247 Ca\n0.952550 0.945852 0.844247 Ca\n0.547450 0.445852 0.155753 Ca\n0.741067 0.211375 0.401901 H\n0.758933 0.711375 0.598099 H\n0.241067 0.788625 0.098099 H\n0.258933 0.288625 0.901901 H\n0.258933 0.788625 0.598099 H\n0.241067 0.288625 0.401901 H\n0.758933 0.211375 0.901901 H\n0.741067 0.711375 0.098099 H\n0.895431 0.082949 0.411652 H\n0.604569 0.582949 0.588348 H\n0.395431 0.917051 0.088348 H\n0.104569 0.417051 0.911652 H\n0.104569 0.917051 0.588348 H\n0.395431 0.417051 0.411652 H\n0.604569 0.082949 0.911652 H\n0.895431 0.582949 0.088348 H\n0.651515 0.703978 0.445196 H\n0.848485 0.203978 0.554804 H\n0.151515 0.296022 0.054804 H\n0.348485 0.796022 0.945196 H\n0.348485 0.296022 0.554804 H\n0.151515 0.796022 0.445196 H\n0.848485 0.703978 0.945196 H\n0.651515 0.203978 0.054804 H\n0.632058 0.854711 0.483658 H\n0.867942 0.354711 0.516342 H\n0.132058 0.145289 0.016342 H\n0.367942 0.645289 0.983658 H\n0.367942 0.145289 0.516342 H\n0.132058 0.645289 0.483658 H\n0.867942 0.854711 0.983658 H\n0.632058 0.354711 0.016342 H\n0.901988 0.847578 0.263416 N\n0.598012 0.347578 0.736584 N\n0.401988 0.152422 0.236584 N\n0.098012 0.652422 0.763416 N\n0.098012 0.152422 0.736584 N\n0.401988 0.652422 0.263416 N\n0.598012 0.847578 0.763416 N\n0.901988 0.347578 0.236584 N\n0.226290 0.045791 0.418505 Cl\n0.273710 0.545791 0.581495 Cl\n0.726290 0.954209 0.081495 Cl\n0.773710 0.454209 0.918505 Cl\n0.773710 0.954209 0.581495 Cl\n0.726290 0.454209 0.418505 Cl\n0.273710 0.045791 0.918505 Cl\n0.226290 0.545791 0.081495 Cl\n0.819780 0.971245 0.252839 O\n0.680220 0.471245 0.747161 O\n0.319780 0.028755 0.247161 O\n0.180220 0.528755 0.752839 O\n0.180220 0.028755 0.747161 O\n0.319780 0.528755 0.252839 O\n0.680220 0.971245 0.752839 O\n0.819780 0.471245 0.247161 O\n0.026152 0.797995 0.222868 O\n0.473848 0.297995 0.777132 O\n0.526152 0.202005 0.277132 O\n0.973848 0.702005 0.722868 O\n0.973848 0.202005 0.777132 O\n0.526152 0.702005 0.222868 O\n0.473848 0.797995 0.722868 O\n0.026152 0.297995 0.277132 O\n0.852858 0.778252 0.316304 O\n0.647142 0.278252 0.683696 O\n0.352858 0.221748 0.183696 O\n0.147142 0.721748 0.816304 O\n0.147142 0.221748 0.683696 O\n0.352858 0.721748 0.316304 O\n0.647142 0.778252 0.816304 O\n0.852858 0.278252 0.183696 O\n0.754620 0.104337 0.402776 O\n0.745380 0.604337 0.597224 O\n0.254620 0.895663 0.097224 O\n0.245380 0.395663 0.902776 O\n0.245380 0.895663 0.597224 O\n0.254620 0.395663 0.402776 O\n0.745380 0.104337 0.902776 O\n0.754620 0.604337 0.097224 O\n0.596768 0.803838 0.441822 O\n0.903232 0.303838 0.558178 O\n0.096768 0.196162 0.058178 O\n0.403232 0.696162 0.941822 O\n0.403232 0.196162 0.558178 O\n0.096768 0.696162 0.441822 O\n0.903232 0.803838 0.941822 O\n0.596768 0.303838 0.058178 O\n",
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"formula_full": "Ca8 H32 N8 Cl8 O40",
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"energy": -554.0574873500001,
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{
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"structure_string": "Ti2 Be1 Tc1\n1.0\n0.000000 3.050776 3.050776\n3.050776 0.000000 3.050776\n3.050776 3.050776 0.000000\nTi Be Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Tc\n",
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{
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"structure_string": "Si10 C10\n1.0\n1.547327 -2.680050 0.000000\n1.547327 2.680050 0.000000\n0.000000 0.000000 25.309100\nSi C\n10 10\ndirect\n0.000000 0.000000 0.199918 Si\n0.000000 0.000000 0.399954 Si\n0.333333 0.666667 0.299981 Si\n0.000000 0.000000 0.599959 Si\n0.333333 0.666667 0.999969 Si\n0.333333 0.666667 0.699980 Si\n0.666667 0.333333 0.899905 Si\n0.000000 0.000000 0.800023 Si\n0.666667 0.333333 0.100016 Si\n0.666667 0.333333 0.499970 Si\n0.333333 0.666667 0.775181 C\n0.333333 0.666667 0.075178 C\n0.000000 0.000000 0.674890 C\n0.000000 0.000000 0.274928 C\n0.666667 0.333333 0.174989 C\n0.666667 0.333333 0.575178 C\n0.000000 0.000000 0.474889 C\n0.666667 0.333333 0.974912 C\n0.333333 0.666667 0.375176 C\n0.000000 0.000000 0.875004 C\n",
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{
"id": "mp-1177967",
"created_at": "2022-09-04T14:39:21.191503Z",
"structure_string": "Li4 Fe2 Co2 O8\n1.0\n4.076603 4.067858 0.000000\n-4.076603 4.067858 0.000000\n0.000000 4.018143 4.179788\nLi Fe Co O\n4 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.782235 0.768368 0.968235 O\n0.747945 0.225743 0.502939 O\n0.225743 0.747945 0.002939 O\n0.768368 0.782235 0.468235 O\n0.231632 0.217765 0.531765 O\n0.774257 0.252055 0.997061 O\n0.252055 0.774257 0.497061 O\n0.217765 0.231632 0.031765 O\n",
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{
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"structure_string": "Sr8 Ir4 O16\n1.0\n-2.762084 2.762084 13.119490\n2.762084 -2.762084 13.119490\n2.762084 2.762084 -13.119490\nSr Ir O\n8 4 16\ndirect\n0.925191 0.425191 0.500000 Sr\n0.175191 0.175191 0.000000 Sr\n0.324809 0.324809 0.000000 Sr\n0.074809 0.574809 0.500000 Sr\n0.675191 0.675191 0.000000 Sr\n0.425191 0.925191 0.500000 Sr\n0.574809 0.074809 0.500000 Sr\n0.824809 0.824809 0.000000 Sr\n0.250000 0.750000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n0.750000 0.250000 0.500000 Ir\n0.579709 0.579709 0.000000 O\n0.329709 0.829709 0.500000 O\n0.670291 0.170291 0.500000 O\n0.920291 0.920291 0.000000 O\n0.170291 0.670291 0.500000 O\n0.420291 0.420291 0.000000 O\n0.079709 0.079709 0.000000 O\n0.829709 0.329709 0.500000 O\n0.939457 0.560543 0.000000 O\n0.310543 0.810543 0.121086 O\n0.689457 0.189457 0.878914 O\n0.560543 0.939457 0.000000 O\n0.189457 0.310543 0.500000 O\n0.060543 0.060543 0.621086 O\n0.439457 0.439457 0.378914 O\n0.810543 0.689457 0.500000 O\n",
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