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{
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{
"id": "mp-1120818",
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"structure_string": "Na1 Ni2 Bi1 O6\n1.0\n4.603109 -2.664950 0.000000\n4.603109 2.664950 0.000000\n3.060247 0.000000 4.350340\nNa Ni Bi O\n1 2 1 6\ndirect\n0.269989 0.269989 0.269989 Na\n0.007022 0.007022 0.007022 Ni\n0.507056 0.507056 0.507056 Ni\n0.783249 0.783249 0.783249 Bi\n0.748430 0.343616 0.164887 O\n0.164887 0.748430 0.343616 O\n0.343616 0.164887 0.748430 O\n0.674499 0.837092 0.229959 O\n0.837092 0.229959 0.674499 O\n0.229959 0.674499 0.837092 O\n",
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{
"id": "mp-7507",
"created_at": "2022-09-04T14:42:51.803563Z",
"structure_string": "Sr12 Li8\n1.0\n9.716594 0.000000 0.000000\n0.000000 9.716594 0.000000\n0.000000 0.000000 8.733776\nSr Li\n12 8\ndirect\n0.850320 0.149680 0.000000 Sr\n0.649680 0.649680 0.500000 Sr\n0.350320 0.350320 0.500000 Sr\n0.149680 0.850320 0.000000 Sr\n0.711540 0.711540 0.000000 Sr\n0.211540 0.788460 0.500000 Sr\n0.788460 0.211540 0.500000 Sr\n0.288460 0.288460 0.000000 Sr\n0.000000 0.500000 0.750000 Sr\n0.000000 0.500000 0.250000 Sr\n0.500000 0.000000 0.750000 Sr\n0.500000 0.000000 0.250000 Sr\n0.887223 0.887223 0.681876 Li\n0.112777 0.112777 0.681876 Li\n0.612777 0.387223 0.181876 Li\n0.387223 0.612777 0.181876 Li\n0.887223 0.887223 0.318124 Li\n0.387223 0.612777 0.818124 Li\n0.612777 0.387223 0.818124 Li\n0.112777 0.112777 0.318124 Li\n",
"nsites": 20,
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"spacegroup": 136
},
{
"id": "mp-773965",
"created_at": "2022-09-04T14:42:51.811121Z",
"structure_string": "Nb20 Pb10 O60\n1.0\n9.029027 -9.351493 0.000000\n9.029027 9.351493 0.000000\n0.000000 0.000000 7.903811\nNb Pb O\n20 10 60\ndirect\n0.066658 0.295747 0.998423 Nb\n0.066658 0.295747 0.501577 Nb\n0.283958 0.084707 0.496032 Nb\n0.283958 0.084707 0.003968 Nb\n0.565306 0.214577 0.004015 Nb\n0.565306 0.214577 0.495985 Nb\n0.205736 0.582053 0.997652 Nb\n0.205736 0.582053 0.502348 Nb\n0.995652 0.004348 0.000000 Nb\n0.496226 0.503774 0.000000 Nb\n0.496226 0.503774 0.500000 Nb\n0.995652 0.004348 0.500000 Nb\n0.417947 0.794264 0.002348 Nb\n0.417947 0.794264 0.497652 Nb\n0.785423 0.434694 0.995985 Nb\n0.785423 0.434694 0.504015 Nb\n0.915293 0.716042 0.996032 Nb\n0.915293 0.716042 0.503968 Nb\n0.704253 0.933342 0.001577 Nb\n0.704253 0.933342 0.498423 Nb\n0.991961 0.517133 0.250000 Pb\n0.279830 0.377409 0.250000 Pb\n0.280875 0.376363 0.750000 Pb\n0.145125 0.858756 0.750000 Pb\n0.793624 0.211774 0.250000 Pb\n0.788226 0.206376 0.750000 Pb\n0.141244 0.854875 0.250000 Pb\n0.623637 0.719125 0.250000 Pb\n0.622591 0.720170 0.750000 Pb\n0.482867 0.008039 0.750000 Pb\n0.091046 0.292723 0.750000 O\n0.091878 0.291866 0.250000 O\n0.304467 0.066085 0.750000 O\n0.297433 0.071368 0.250000 O\n0.225162 0.211569 0.996188 O\n0.225162 0.211569 0.503812 O\n0.156075 0.424001 0.002560 O\n0.156075 0.424001 0.497440 O\n0.440791 0.130977 0.990987 O\n0.440791 0.130977 0.509013 O\n0.075951 0.632571 0.009131 O\n0.075951 0.632571 0.490869 O\n0.650939 0.062076 0.995716 O\n0.650939 0.062076 0.504284 O\n0.598142 0.201859 0.250000 O\n0.596980 0.199364 0.750000 O\n0.216931 0.557787 0.250000 O\n0.216649 0.560353 0.750000 O\n0.851949 0.990555 0.001137 O\n0.851949 0.990555 0.498863 O\n0.348679 0.490449 0.998838 O\n0.348679 0.490449 0.501162 O\n0.504624 0.339561 0.002321 O\n0.504624 0.339561 0.497679 O\n0.013381 0.835973 0.002488 O\n0.013381 0.835973 0.497512 O\n0.721740 0.278260 0.000000 O\n0.287004 0.712996 0.000000 O\n0.017215 0.984933 0.250000 O\n0.721740 0.278260 0.500000 O\n0.287004 0.712996 0.500000 O\n0.015067 0.982785 0.750000 O\n0.503380 0.497445 0.250000 O\n0.502555 0.496620 0.750000 O\n0.164027 0.986619 0.997512 O\n0.164027 0.986619 0.502488 O\n0.660439 0.495376 0.997679 O\n0.660439 0.495376 0.502321 O\n0.509551 0.651321 0.001162 O\n0.509551 0.651321 0.498838 O\n0.009445 0.148051 0.998863 O\n0.009445 0.148051 0.501137 O\n0.439647 0.783351 0.250000 O\n0.442213 0.783069 0.750000 O\n0.798141 0.401858 0.750000 O\n0.800636 0.403020 0.250000 O\n0.937924 0.349061 0.004284 O\n0.937924 0.349061 0.495716 O\n0.367429 0.924049 0.990869 O\n0.367429 0.924049 0.509131 O\n0.869023 0.559209 0.009013 O\n0.869023 0.559209 0.490987 O\n0.575999 0.843925 0.997440 O\n0.575999 0.843925 0.502560 O\n0.788431 0.774838 0.003812 O\n0.788431 0.774838 0.496188 O\n0.933915 0.695533 0.250000 O\n0.928632 0.702567 0.750000 O\n0.707277 0.908954 0.250000 O\n0.708134 0.908122 0.750000 O\n",
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"elements": [
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"chemical_system": "Nb-O-Pb",
"density": 6.083838048578749,
"density_atomic": 0.06743014014711207,
"volume": 1334.7147107161184,
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"formula_full": "Nb20 Pb10 O60",
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"energy": -781.99417043,
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"spacegroup": 40
},
{
"id": "mp-1214886",
"created_at": "2022-09-04T14:42:51.812193Z",
"structure_string": "Ba3 Si1 F12\n1.0\n-2.152293 -3.727882 -6.467544\n-3.798073 -6.578456 -3.334787\n-5.090478 7.324626 1.667394\nBa Si F\n3 1 12\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Si\n0.761935 0.495593 0.783761 F\n0.238065 0.504407 0.216239 F\n0.648892 0.058994 0.580279 F\n0.238065 0.288168 0.783761 F\n0.351108 0.941006 0.419721 F\n0.761935 0.711832 0.216239 F\n0.086623 0.993487 0.860316 F\n0.351108 0.521285 0.580279 F\n0.913377 0.006513 0.139684 F\n0.648892 0.478715 0.419721 F\n0.913377 0.866829 0.860316 F\n0.086623 0.133171 0.139684 F\n",
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"elements": [
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],
"chemical_system": "Ba-F-Si",
"density": 3.9526755455250235,
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"volume": 280.6500789085137,
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"formula_full": "Ba3 Si1 F12",
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},
{
"id": "mp-1176325",
"created_at": "2022-09-04T14:42:51.829438Z",
"structure_string": "Na12 Fe6 P8 O32\n1.0\n3.236916 10.616324 0.000000\n-3.236916 10.616324 0.000000\n0.000000 0.046030 10.793628\nNa Fe P O\n12 6 8 32\ndirect\n0.872218 0.287164 0.529917 Na\n0.999961 0.110796 0.273056 Na\n0.013424 0.517149 0.467136 Na\n0.926066 0.914185 0.317328 Na\n0.914185 0.926066 0.817328 Na\n0.718017 0.151237 0.066173 Na\n0.517149 0.013424 0.967136 Na\n0.110796 0.999961 0.773056 Na\n0.287164 0.872218 0.029917 Na\n0.548270 0.453362 0.776452 Na\n0.453362 0.548270 0.276452 Na\n0.151237 0.718017 0.566173 Na\n0.663879 0.641958 0.240558 Fe\n0.641958 0.663879 0.740558 Fe\n0.476558 0.976717 0.481293 Fe\n0.322491 0.336175 0.203864 Fe\n0.336175 0.322491 0.703864 Fe\n0.976717 0.476558 0.981293 Fe\n0.762166 0.395891 0.987763 P\n0.788638 0.792887 0.230254 P\n0.792887 0.788638 0.730254 P\n0.395891 0.762166 0.487763 P\n0.702093 0.171707 0.541894 P\n0.209181 0.183609 0.230613 P\n0.183609 0.209181 0.730613 P\n0.171707 0.702093 0.041894 P\n0.978918 0.286640 0.991416 O\n0.979126 0.334914 0.262859 O\n0.956026 0.346336 0.705551 O\n0.024958 0.649504 0.711857 O\n0.661265 0.472242 0.121635 O\n0.772984 0.722385 0.114262 O\n0.596665 0.599438 0.902415 O\n0.710012 0.776353 0.340267 O\n0.599438 0.596665 0.402415 O\n0.776353 0.710012 0.840267 O\n0.722385 0.772984 0.614262 O\n0.472242 0.661265 0.621635 O\n0.649504 0.024958 0.211857 O\n0.801128 0.966486 0.509696 O\n0.842808 0.118412 0.645289 O\n0.810605 0.228087 0.934535 O\n0.638239 0.022805 0.765834 O\n0.346336 0.956026 0.205551 O\n0.334914 0.979126 0.762859 O\n0.697512 0.254803 0.422118 O\n0.286640 0.978918 0.491416 O\n0.290681 0.200491 0.336822 O\n0.225697 0.256715 0.114231 O\n0.355940 0.464497 0.099975 O\n0.464497 0.355940 0.599975 O\n0.256715 0.225697 0.614231 O\n0.200491 0.290681 0.836822 O\n0.254803 0.697512 0.922118 O\n0.022805 0.638239 0.265834 O\n0.228087 0.810605 0.434535 O\n0.118412 0.842808 0.145289 O\n0.966486 0.801128 0.009696 O\n",
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"formula_full": "Na12 Fe6 P8 O32",
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{
"id": "mp-1235830",
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"structure_string": "Li1 Al4 Cd2 O8\n1.0\n-4.165048 -4.165048 0.000000\n-4.165048 0.000000 -4.165048\n0.286764 -4.451812 -4.451812\nLi Al Cd O\n1 4 2 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.149621 0.149621 0.051137 Cd\n0.850379 0.850379 0.948863 Cd\n0.281253 0.281253 0.656242 O\n0.260842 0.701078 0.277238 O\n0.701078 0.260842 0.277238 O\n0.260842 0.260842 0.277238 O\n0.718747 0.718747 0.343758 O\n0.739158 0.298922 0.722762 O\n0.298922 0.739158 0.722762 O\n0.739158 0.739158 0.722762 O\n",
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"formula_full": "Li1 Al4 Cd2 O8",
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{
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"structure_string": "Fe12 O16\n1.0\n2.958639 0.000000 0.000000\n0.000000 9.801502 0.000000\n0.000000 0.000000 10.001722\nFe O\n12 16\ndirect\n0.732295 0.132600 0.750000 Fe\n0.267705 0.867400 0.250000 Fe\n0.732295 0.367400 0.250000 Fe\n0.267705 0.632600 0.750000 Fe\n0.243800 0.382183 0.575386 Fe\n0.756200 0.617817 0.075386 Fe\n0.243800 0.117817 0.424614 Fe\n0.756200 0.882183 0.924614 Fe\n0.756200 0.617817 0.424614 Fe\n0.243800 0.382183 0.924614 Fe\n0.756200 0.882183 0.575386 Fe\n0.243800 0.117817 0.075386 Fe\n0.742842 0.250000 0.500000 O\n0.257158 0.750000 0.000000 O\n0.257158 0.750000 0.500000 O\n0.742842 0.250000 0.000000 O\n0.231008 0.288945 0.750000 O\n0.768992 0.711055 0.250000 O\n0.231008 0.211055 0.250000 O\n0.768992 0.788945 0.750000 O\n0.252502 0.021041 0.612398 O\n0.747498 0.978959 0.112398 O\n0.252502 0.478959 0.387602 O\n0.747498 0.521041 0.887602 O\n0.747498 0.978959 0.387602 O\n0.252502 0.021041 0.887602 O\n0.747498 0.521041 0.612398 O\n0.252502 0.478959 0.112398 O\n",
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{
"id": "mp-862891",
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"structure_string": "Pm1 Cd1 Au2\n1.0\n0.000000 3.556238 3.556238\n3.556238 0.000000 3.556238\n3.556238 3.556238 0.000000\nPm Cd Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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{
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"structure_string": "Ce2 In8 Pt1\n1.0\n4.733772 0.000000 0.000000\n0.000000 4.733772 0.000000\n0.000000 0.000000 12.213973\nCe In Pt\n2 8 1\ndirect\n0.000000 0.000000 0.693449 Ce\n0.000000 0.000000 0.306551 Ce\n0.500000 0.000000 0.875545 In\n0.000000 0.500000 0.875545 In\n0.500000 0.000000 0.124455 In\n0.000000 0.500000 0.124455 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.692413 In\n0.500000 0.500000 0.307587 In\n0.000000 0.000000 0.000000 Pt\n",
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