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{
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{
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"structure_string": "Na4 Ti2 Ni2 O8\n1.0\n-2.931601 0.000072 0.812510\n-1.343059 -2.599066 -4.846206\n1.791653 -7.808376 6.464462\nNa Ti Ni O\n4 2 2 8\ndirect\n0.000000 0.999997 0.999992 Na\n0.000000 0.500003 0.500008 Na\n0.500000 0.250000 0.250000 Na\n0.500000 0.750000 0.750000 Na\n0.500000 0.499999 0.999995 Ti\n0.500000 0.000001 0.500005 Ti\n0.000000 0.250000 0.750000 Ni\n0.000000 0.750000 0.250000 Ni\n0.500006 0.821225 0.123282 O\n0.500006 0.321207 0.623284 O\n0.499994 0.678775 0.376718 O\n0.499994 0.178793 0.876716 O\n0.999998 0.095055 0.391227 O\n0.999999 0.595058 0.891219 O\n0.000002 0.404945 0.108773 O\n0.000001 0.904942 0.608781 O\n",
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"updated_at": "2021-11-28T01:37:21.585000Z",
"spacegroup": 10
},
{
"id": "mp-1031859",
"created_at": "2022-09-04T14:46:10.516884Z",
"structure_string": "Ba1 Mg6 Ni1 O8\n1.0\n8.619226 0.000000 0.000000\n0.000000 4.693007 0.000000\n0.000000 0.000000 4.693007\nBa Mg Ni O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.232372 0.000000 0.500000 Mg\n0.767628 0.000000 0.500000 Mg\n0.232372 0.500000 0.000000 Mg\n0.767628 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.213095 0.000000 0.000000 O\n0.786905 0.000000 0.000000 O\n0.248466 0.500000 0.500000 O\n0.751534 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 189.83254591208296,
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"formula_full": "Ba1 Mg6 Ni1 O8",
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"spacegroup": 123
},
{
"id": "mp-645338",
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"structure_string": "Sm16 B48 O96\n1.0\n7.506899 0.000000 0.000000\n0.000000 12.478454 0.000000\n0.000000 0.000000 16.243523\nSm B O\n16 48 96\ndirect\n0.750000 0.493563 0.620061 Sm\n0.250000 0.931368 0.170973 Sm\n0.250000 0.586039 0.048034 Sm\n0.250000 0.273838 0.873160 Sm\n0.250000 0.506437 0.379939 Sm\n0.750000 0.068632 0.829027 Sm\n0.750000 0.773838 0.626840 Sm\n0.250000 0.913961 0.548034 Sm\n0.250000 0.226162 0.373160 Sm\n0.750000 0.413961 0.951966 Sm\n0.750000 0.086039 0.451966 Sm\n0.250000 0.568632 0.670973 Sm\n0.250000 0.993563 0.879939 Sm\n0.750000 0.726162 0.126840 Sm\n0.750000 0.431367 0.329027 Sm\n0.750000 0.006437 0.120061 Sm\n0.929049 0.687219 0.783089 B\n0.924414 0.481237 0.154555 B\n0.922572 0.855487 0.889981 B\n0.424414 0.518763 0.845445 B\n0.572805 0.844650 0.441551 B\n0.568560 0.128985 0.256558 B\n0.061700 0.820170 0.029499 B\n0.072805 0.344650 0.058449 B\n0.077428 0.144513 0.110019 B\n0.427195 0.344650 0.058449 B\n0.077428 0.355487 0.610019 B\n0.561700 0.320170 0.470501 B\n0.075586 0.981237 0.345445 B\n0.429049 0.187219 0.716911 B\n0.070951 0.187219 0.716911 B\n0.068560 0.871015 0.743442 B\n0.929049 0.812781 0.283089 B\n0.070951 0.312781 0.216911 B\n0.927195 0.844650 0.441551 B\n0.438300 0.679830 0.529499 B\n0.938300 0.320170 0.470501 B\n0.568560 0.371015 0.756558 B\n0.922572 0.644513 0.389981 B\n0.927195 0.655350 0.941551 B\n0.561700 0.179830 0.970501 B\n0.572805 0.655350 0.941551 B\n0.422572 0.144513 0.110019 B\n0.931440 0.371015 0.756558 B\n0.575586 0.018763 0.654555 B\n0.577428 0.855487 0.889981 B\n0.577428 0.644513 0.389981 B\n0.924414 0.018763 0.654555 B\n0.931440 0.128985 0.256558 B\n0.424414 0.981237 0.345445 B\n0.061700 0.679830 0.529499 B\n0.072805 0.155350 0.558449 B\n0.427195 0.155350 0.558449 B\n0.938300 0.179830 0.970501 B\n0.068560 0.628985 0.243442 B\n0.429049 0.312781 0.216911 B\n0.575586 0.481237 0.154555 B\n0.431440 0.871015 0.743442 B\n0.570951 0.812781 0.283089 B\n0.438300 0.820170 0.029499 B\n0.570951 0.687219 0.783089 B\n0.422572 0.355487 0.610019 B\n0.075586 0.518763 0.845445 B\n0.431440 0.628985 0.243442 B\n0.572879 0.765321 0.370620 O\n0.250000 0.392999 0.047306 O\n0.437687 0.875956 0.950842 O\n0.072879 0.234679 0.629380 O\n0.250000 0.465018 0.839199 O\n0.516702 0.730813 0.225047 O\n0.250000 0.034982 0.339199 O\n0.947537 0.067073 0.572168 O\n0.750000 0.608658 0.421252 O\n0.560225 0.434006 0.833475 O\n0.572879 0.734679 0.870620 O\n0.534592 0.920428 0.815460 O\n0.562313 0.375956 0.549158 O\n0.461616 0.373585 0.405902 O\n0.983298 0.769187 0.725047 O\n0.250000 0.391342 0.578748 O\n0.038384 0.126415 0.905902 O\n0.483298 0.269187 0.774953 O\n0.750000 0.137283 0.224948 O\n0.559458 0.398360 0.218239 O\n0.250000 0.351754 0.244328 O\n0.427121 0.234679 0.629380 O\n0.440542 0.898360 0.281761 O\n0.062313 0.624044 0.450842 O\n0.516257 0.708316 0.018824 O\n0.560225 0.065994 0.333475 O\n0.437687 0.624044 0.450842 O\n0.750000 0.534982 0.160801 O\n0.016702 0.230813 0.274953 O\n0.927121 0.734679 0.870620 O\n0.250000 0.108658 0.078748 O\n0.059458 0.898360 0.281761 O\n0.538384 0.873585 0.094098 O\n0.060225 0.565994 0.166525 O\n0.016702 0.269187 0.774953 O\n0.750000 0.965018 0.660801 O\n0.062313 0.875956 0.950842 O\n0.750000 0.362717 0.724948 O\n0.250000 0.107001 0.547306 O\n0.250000 0.862717 0.775052 O\n0.439775 0.934006 0.666525 O\n0.250000 0.148246 0.744328 O\n0.750000 0.302641 0.438460 O\n0.034592 0.420428 0.684540 O\n0.440542 0.601640 0.781761 O\n0.534592 0.579572 0.315460 O\n0.461616 0.126415 0.905902 O\n0.939775 0.434006 0.833475 O\n0.072879 0.265321 0.129380 O\n0.250000 0.637283 0.275052 O\n0.750000 0.851754 0.255672 O\n0.034592 0.079572 0.184540 O\n0.016257 0.208316 0.481176 O\n0.961616 0.873585 0.094098 O\n0.060225 0.934006 0.666525 O\n0.940542 0.398360 0.218239 O\n0.052463 0.932927 0.427832 O\n0.483743 0.291684 0.981176 O\n0.250000 0.802641 0.061540 O\n0.483298 0.230813 0.274953 O\n0.750000 0.892999 0.452694 O\n0.465408 0.079572 0.184540 O\n0.965408 0.920428 0.815460 O\n0.940542 0.101640 0.718239 O\n0.750000 0.648246 0.755672 O\n0.983743 0.708316 0.018824 O\n0.516257 0.791684 0.518824 O\n0.516702 0.769187 0.725047 O\n0.937687 0.124044 0.049158 O\n0.427121 0.265321 0.129380 O\n0.961616 0.626415 0.594098 O\n0.016257 0.291684 0.981176 O\n0.465408 0.420428 0.684540 O\n0.059458 0.601640 0.781761 O\n0.447537 0.932927 0.427832 O\n0.939775 0.065994 0.333475 O\n0.983298 0.730813 0.225047 O\n0.983743 0.791684 0.518824 O\n0.750000 0.197359 0.938460 O\n0.250000 0.697359 0.561540 O\n0.483743 0.208316 0.481176 O\n0.562313 0.124044 0.049158 O\n0.750000 0.891342 0.921252 O\n0.927121 0.765321 0.370620 O\n0.750000 0.607001 0.952694 O\n0.559458 0.101640 0.718239 O\n0.538384 0.626415 0.594098 O\n0.439775 0.565994 0.166525 O\n0.447537 0.567073 0.927832 O\n0.552463 0.432927 0.072168 O\n0.038384 0.373585 0.405902 O\n0.965408 0.579572 0.315460 O\n0.052463 0.567073 0.927832 O\n0.937687 0.375956 0.549158 O\n0.552463 0.067073 0.572168 O\n0.947537 0.432927 0.072168 O\n",
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{
"id": "mp-1002573",
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"structure_string": "Mn2 H2 O4\n1.0\n-2.862436 -0.001948 -1.511071\n-1.438156 -4.814140 1.558095\n-0.677505 2.382442 4.089697\nMn H O\n2 2 4\ndirect\n0.563877 0.488525 0.018056 Mn\n0.063875 0.988524 0.018053 Mn\n0.321445 0.741545 0.551453 H\n0.821446 0.241544 0.551453 H\n0.431047 0.777924 0.783240 O\n0.931047 0.277925 0.783240 O\n0.682147 0.195294 0.232040 O\n0.182147 0.695293 0.232039 O\n",
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{
"id": "mp-680331",
"created_at": "2022-09-04T14:46:10.564754Z",
"structure_string": "Cd4 Hg12 C24 S24 N24 Cl8\n1.0\n20.710475 -5.691017 0.000000\n20.710475 5.691017 0.000000\n19.146644 0.000000 9.732290\nCd Hg C S N Cl\n4 12 24 24 24 8\ndirect\n0.224260 0.224260 0.224260 Cd\n0.041495 0.041495 0.041495 Cd\n0.724260 0.724260 0.724260 Cd\n0.541495 0.541495 0.541495 Cd\n0.778739 0.851742 0.236028 Hg\n0.236028 0.778739 0.851742 Hg\n0.387495 0.049710 0.502141 Hg\n0.887495 0.002141 0.549710 Hg\n0.549710 0.887495 0.002141 Hg\n0.851742 0.236028 0.778739 Hg\n0.049710 0.502141 0.387495 Hg\n0.736028 0.351742 0.278739 Hg\n0.351742 0.278739 0.736028 Hg\n0.002141 0.549710 0.887495 Hg\n0.278739 0.736028 0.351742 Hg\n0.502141 0.387495 0.049710 Hg\n0.423644 0.373644 0.984989 C\n0.507386 0.000610 0.578630 C\n0.795375 0.388894 0.337064 C\n0.373644 0.984989 0.423644 C\n0.772625 0.251019 0.192504 C\n0.272625 0.692504 0.751019 C\n0.923644 0.484989 0.873644 C\n0.251019 0.192504 0.772625 C\n0.337064 0.795375 0.388894 C\n0.078630 0.500610 0.007386 C\n0.837064 0.888894 0.295375 C\n0.888894 0.295375 0.837064 C\n0.751019 0.272625 0.692504 C\n0.500610 0.007386 0.078630 C\n0.388894 0.337064 0.795375 C\n0.007386 0.078630 0.500610 C\n0.578630 0.507386 0.000610 C\n0.000610 0.578630 0.507386 C\n0.692504 0.751019 0.272625 C\n0.295375 0.837064 0.888894 C\n0.484989 0.873644 0.923644 C\n0.873644 0.923644 0.484989 C\n0.192504 0.772625 0.251019 C\n0.984989 0.423644 0.373644 C\n0.860859 0.133176 0.755260 S\n0.380534 0.955436 0.001575 S\n0.255260 0.633176 0.360859 S\n0.880534 0.501575 0.455436 S\n0.898415 0.013544 0.645393 S\n0.455436 0.880534 0.501575 S\n0.133176 0.755260 0.860859 S\n0.145393 0.513544 0.398415 S\n0.908209 0.312242 0.249559 S\n0.955436 0.001575 0.380534 S\n0.749559 0.812242 0.408209 S\n0.513544 0.398415 0.145393 S\n0.312242 0.249559 0.908209 S\n0.013544 0.645393 0.898415 S\n0.633176 0.360859 0.255260 S\n0.755260 0.860859 0.133176 S\n0.812242 0.408209 0.749559 S\n0.408209 0.749559 0.812242 S\n0.360859 0.255260 0.633176 S\n0.645393 0.898415 0.013544 S\n0.001575 0.380534 0.955436 S\n0.501575 0.455436 0.880534 S\n0.398415 0.145393 0.513544 S\n0.249559 0.908209 0.312242 S\n0.555404 0.817393 0.868735 N\n0.717746 0.440992 0.400052 N\n0.082168 0.127418 0.399872 N\n0.369463 0.646348 0.674675 N\n0.399872 0.082168 0.127418 N\n0.174675 0.146348 0.869463 N\n0.400052 0.717746 0.440992 N\n0.317393 0.055404 0.368735 N\n0.055404 0.368735 0.317393 N\n0.217746 0.900052 0.940992 N\n0.869463 0.174675 0.146348 N\n0.900052 0.940992 0.217746 N\n0.940992 0.217746 0.900052 N\n0.127418 0.399872 0.082168 N\n0.817393 0.868735 0.555404 N\n0.368735 0.317393 0.055404 N\n0.627418 0.582168 0.899872 N\n0.646348 0.674675 0.369463 N\n0.674675 0.369463 0.646348 N\n0.899872 0.627418 0.582168 N\n0.440992 0.400052 0.717746 N\n0.582168 0.899872 0.627418 N\n0.146348 0.869463 0.174675 N\n0.868735 0.555404 0.817393 N\n0.800058 0.800058 0.800058 Cl\n0.120711 0.067844 0.721080 Cl\n0.221080 0.567844 0.620711 Cl\n0.067844 0.721080 0.120711 Cl\n0.620711 0.221080 0.567844 Cl\n0.300058 0.300058 0.300058 Cl\n0.567844 0.620711 0.221080 Cl\n0.721080 0.120711 0.067844 Cl\n",
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],
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"formula_full": "Cd4 Hg12 C24 S24 N24 Cl8",
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