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{
"id": "mp-1206258",
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{
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{
"id": "mp-755819",
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"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n0.493276 5.087032 6.469380\n-0.492324 -5.088341 6.470341\n7.847718 -4.948579 0.001073\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.566214 0.678308 0.098304 Li\n0.066201 0.178315 0.098292 Li\n0.928240 0.816231 0.901676 Li\n0.428244 0.316224 0.901670 Li\n0.504117 0.960185 0.272973 Li\n0.004096 0.460211 0.272966 Li\n0.210167 0.754147 0.727008 Li\n0.710170 0.254150 0.727010 Li\n0.442376 0.315242 0.329831 Fe\n0.065223 0.192312 0.670176 Fe\n0.942392 0.815232 0.329859 Fe\n0.565221 0.692317 0.670172 Fe\n0.703148 0.549012 0.416907 P\n0.203149 0.049019 0.416904 P\n0.799042 0.953170 0.583076 P\n0.299044 0.453163 0.583070 P\n0.735233 0.013248 0.047540 C\n0.235221 0.513259 0.047522 C\n0.763299 0.485257 0.952483 C\n0.263306 0.985248 0.952485 C\n0.880014 0.882850 0.074745 O\n0.380004 0.382862 0.074726 O\n0.632814 0.629967 0.925258 O\n0.132818 0.129962 0.925258 O\n0.384360 0.891016 0.089597 O\n0.884352 0.391023 0.089598 O\n0.140990 0.634367 0.910434 O\n0.641008 0.134350 0.910452 O\n0.699381 0.010686 0.177240 O\n0.199373 0.510692 0.177226 O\n0.760892 0.449476 0.822794 O\n0.260893 0.949471 0.822792 O\n0.579620 0.484001 0.303136 O\n0.079626 0.984001 0.303136 O\n0.733640 0.829971 0.696748 O\n0.233644 0.329958 0.696748 O\n0.796875 0.639308 0.309219 O\n0.296880 0.139312 0.309209 O\n0.889641 0.046581 0.690886 O\n0.389641 0.546580 0.690876 O\n0.644194 0.085869 0.427562 O\n0.144198 0.585862 0.427562 O\n0.835595 0.393967 0.572392 O\n0.335593 0.893982 0.572387 O\n0.589605 0.693354 0.461117 O\n0.089600 0.193363 0.461108 O\n0.943338 0.839474 0.538939 O\n0.443333 0.339469 0.538931 O\n",
"nsites": 48,
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"elements": [
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],
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"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
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"energy": -356.17899695,
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"updated_at": "2021-11-28T01:36:53.741000Z",
"spacegroup": 4
},
{
"id": "mp-561396",
"created_at": "2022-09-04T14:45:03.218818Z",
"structure_string": "Li18 Cr6 F36\n1.0\n4.382942 7.330327 0.000000\n-4.382942 7.330327 0.000000\n0.000000 0.842184 10.200457\nLi Cr F\n18 6 36\ndirect\n0.712750 0.007398 0.769975 Li\n0.992602 0.287250 0.730025 Li\n0.287250 0.992602 0.230025 Li\n0.007398 0.712750 0.269975 Li\n0.326014 0.627960 0.038316 Li\n0.372040 0.673986 0.461684 Li\n0.875513 0.459286 0.448365 Li\n0.540714 0.124487 0.051635 Li\n0.124487 0.540714 0.551635 Li\n0.459286 0.875513 0.948365 Li\n0.059797 0.344260 0.068064 Li\n0.655740 0.940203 0.431936 Li\n0.940203 0.655740 0.931936 Li\n0.344260 0.059797 0.568064 Li\n0.188107 0.811893 0.750000 Li\n0.811893 0.188107 0.250000 Li\n0.673986 0.372040 0.961684 Li\n0.627960 0.326014 0.538316 Li\n0.665809 0.660909 0.203916 Cr\n0.339091 0.334191 0.296084 Cr\n0.334191 0.339091 0.796084 Cr\n0.660909 0.665809 0.703916 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.240664 0.558209 0.194661 F\n0.226648 0.268090 0.663013 F\n0.268090 0.226648 0.163013 F\n0.773352 0.731910 0.336987 F\n0.760208 0.086113 0.937727 F\n0.913887 0.239792 0.562273 F\n0.239792 0.913887 0.062273 F\n0.086113 0.760208 0.437727 F\n0.731910 0.773352 0.836987 F\n0.761467 0.092875 0.434490 F\n0.092875 0.761467 0.934490 F\n0.238533 0.907125 0.565510 F\n0.441791 0.759336 0.305339 F\n0.430750 0.411575 0.933997 F\n0.411575 0.430750 0.433997 F\n0.569250 0.588425 0.066003 F\n0.583433 0.893680 0.605662 F\n0.106320 0.416567 0.894338 F\n0.416567 0.106320 0.394338 F\n0.893680 0.583433 0.105662 F\n0.922181 0.933975 0.166910 F\n0.066025 0.077819 0.333090 F\n0.077819 0.066025 0.833090 F\n0.933975 0.922181 0.666910 F\n0.759336 0.441791 0.805339 F\n0.558209 0.240664 0.694661 F\n0.107920 0.430348 0.389841 F\n0.588425 0.569250 0.566003 F\n0.892080 0.569652 0.610159 F\n0.430348 0.107920 0.889841 F\n0.244288 0.566698 0.697673 F\n0.433302 0.755712 0.802327 F\n0.755712 0.433302 0.302327 F\n0.566698 0.244288 0.197673 F\n0.907125 0.238533 0.065510 F\n0.569652 0.892080 0.110159 F\n",
"nsites": 60,
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"elements": [
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],
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"density_atomic": 0.09154034672823509,
"volume": 655.4486862293405,
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"formula_full": "Li18 Cr6 F36",
"formula_reduced": "Li3CrF6",
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"energy": -350.34261918,
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"spacegroup": 15
},
{
"id": "mp-20664",
"created_at": "2022-09-04T14:45:06.086887Z",
"structure_string": "Mn4 Sb2\n1.0\n3.928398 0.000000 0.000000\n0.000000 3.928398 0.000000\n0.000000 0.000000 6.425621\nMn Sb\n4 2\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.290224 Mn\n0.000000 0.500000 0.709776 Mn\n0.500000 0.000000 0.715123 Sb\n0.000000 0.500000 0.284877 Sb\n",
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"volume": 99.16218065318131,
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"formula_full": "Mn4 Sb2",
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{
"id": "mp-1218107",
"created_at": "2022-09-04T14:45:03.231155Z",
"structure_string": "Sr2 Pr2 Co2 Ru2 O12\n1.0\n5.662629 0.000000 0.000000\n0.000000 5.612396 0.000000\n0.000000 5.596693 7.927607\nSr Pr Co Ru O\n2 2 2 2 12\ndirect\n0.215392 0.245537 0.249354 Sr\n0.784608 0.245537 0.749354 Sr\n0.297673 0.758593 0.751819 Pr\n0.702327 0.758593 0.251819 Pr\n0.754095 0.500166 0.000167 Co\n0.245905 0.500166 0.500167 Co\n0.751928 0.000617 0.499770 Ru\n0.248072 0.000617 0.999770 Ru\n0.762306 0.328084 0.257036 O\n0.237694 0.328084 0.757036 O\n0.729336 0.692587 0.743139 O\n0.270664 0.692587 0.243139 O\n0.038762 0.154621 0.543188 O\n0.961238 0.154621 0.043188 O\n0.474619 0.825089 0.461977 O\n0.525381 0.825089 0.961977 O\n0.950456 0.755480 0.457607 O\n0.049544 0.755480 0.957607 O\n0.536952 0.239225 0.535942 O\n0.463048 0.239225 0.035942 O\n",
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"volume": 251.9466149154128,
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"formula_full": "Sr2 Pr2 Co2 Ru2 O12",
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{
"id": "mp-559176",
"created_at": "2022-09-04T14:45:09.727764Z",
"structure_string": "La4 Ti5 Si4 O22\n1.0\n2.854045 6.881267 0.000000\n-2.854045 6.881267 0.000000\n0.000000 2.063190 11.020082\nLa Ti Si O\n4 5 4 22\ndirect\n0.569155 0.569155 0.252206 La\n0.858095 0.858095 0.257787 La\n0.141905 0.141905 0.742213 La\n0.430845 0.430845 0.747794 La\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.361423 0.361423 0.456470 Si\n0.795730 0.795730 0.729525 Si\n0.638577 0.638577 0.543530 Si\n0.204270 0.204270 0.270475 Si\n0.688752 0.688752 0.402575 O\n0.908340 0.908340 0.656544 O\n0.011972 0.539632 0.813850 O\n0.716217 0.716217 0.639128 O\n0.229539 0.728314 0.132557 O\n0.283783 0.283783 0.360872 O\n0.195548 0.664126 0.413056 O\n0.850215 0.850215 0.017556 O\n0.770461 0.271686 0.867443 O\n0.149785 0.149785 0.982444 O\n0.460368 0.988028 0.186150 O\n0.539632 0.011972 0.813850 O\n0.643723 0.643723 0.021959 O\n0.271686 0.770461 0.867443 O\n0.728314 0.229539 0.132557 O\n0.664126 0.195548 0.413056 O\n0.091660 0.091660 0.343456 O\n0.356277 0.356277 0.978041 O\n0.311248 0.311248 0.597425 O\n0.335874 0.804452 0.586944 O\n0.988028 0.460368 0.186150 O\n0.804452 0.335874 0.586944 O\n",
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"elements": [
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],
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"volume": 432.85660354642135,
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"formula_full": "La4 Ti5 Si4 O22",
"formula_reduced": "La4Ti5(Si2O11)2",
"formula_anonymous": "A4B4C5D22",
"energy": -313.73584161,
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"spacegroup": 12
},
{
"id": "mp-1179787",
"created_at": "2022-09-04T14:44:55.280043Z",
"structure_string": "Rb1 Cd6 C12 Br1 O26\n1.0\n8.579509 -4.769020 0.000000\n8.579509 4.769020 0.000000\n5.928594 0.000000 7.823254\nRb Cd C Br O\n1 6 12 1 26\ndirect\n0.000000 0.000000 0.000000 Rb\n0.287121 0.776919 0.648021 Cd\n0.648021 0.287121 0.776919 Cd\n0.776919 0.648021 0.287121 Cd\n0.712879 0.223081 0.351979 Cd\n0.351979 0.712879 0.223081 Cd\n0.223081 0.351979 0.712879 Cd\n0.428850 0.043397 0.568259 C\n0.568259 0.428850 0.043397 C\n0.043397 0.568259 0.428850 C\n0.571150 0.956603 0.431741 C\n0.431741 0.571150 0.956603 C\n0.956603 0.431741 0.571150 C\n0.034347 0.575841 0.945367 C\n0.945367 0.034347 0.575841 C\n0.575841 0.945367 0.034347 C\n0.965653 0.424159 0.054633 C\n0.054633 0.965653 0.424159 C\n0.424159 0.054633 0.965653 C\n0.500000 0.500000 0.500000 Br\n0.441209 0.552652 0.831549 O\n0.831549 0.441209 0.552652 O\n0.552652 0.831549 0.441209 O\n0.558791 0.447348 0.168451 O\n0.168451 0.558791 0.447348 O\n0.447348 0.168451 0.558791 O\n0.308523 0.987591 0.675929 O\n0.675929 0.308523 0.987591 O\n0.987591 0.675929 0.308523 O\n0.691477 0.012409 0.324071 O\n0.324071 0.691477 0.012409 O\n0.012409 0.324071 0.691477 O\n0.129734 0.588498 0.789735 O\n0.789735 0.129734 0.588498 O\n0.588498 0.789735 0.129734 O\n0.870266 0.411502 0.210265 O\n0.210265 0.870266 0.411502 O\n0.411502 0.210265 0.870266 O\n0.014525 0.993877 0.675443 O\n0.675443 0.014525 0.993877 O\n0.993877 0.675443 0.014525 O\n0.985475 0.006123 0.324557 O\n0.324557 0.985475 0.006123 O\n0.006123 0.324557 0.985475 O\n0.257241 0.257241 0.257241 O\n0.742759 0.742759 0.742759 O\n",
"nsites": 46,
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"elements": [
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"formula_full": "Rb1 Cd6 C12 Br1 O26",
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"energy": -313.26587515,
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{
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{
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}