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{
"id": "mp-773104",
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"structure_string": "Sr24 Fe16 O55\n1.0\n10.198918 6.187841 0.000000\n-10.198918 6.187841 0.000000\n0.000000 4.949817 9.900311\nSr Fe O\n24 16 55\ndirect\n0.259087 0.259087 0.870475 Sr\n0.068401 0.434941 0.874471 Sr\n0.000124 0.000124 0.740768 Sr\n0.434941 0.068401 0.874471 Sr\n0.817089 0.183289 0.748765 Sr\n0.183289 0.817089 0.748765 Sr\n0.999876 0.999876 0.259232 Sr\n0.432977 0.067295 0.374620 Sr\n0.067295 0.432977 0.374620 Sr\n0.251477 0.251477 0.374235 Sr\n0.682545 0.317455 0.500000 Sr\n0.317455 0.682545 0.500000 Sr\n0.932705 0.567023 0.625380 Sr\n0.500000 0.500000 0.500000 Sr\n0.567023 0.932705 0.625380 Sr\n0.748523 0.748523 0.625765 Sr\n0.816711 0.182911 0.251235 Sr\n0.182911 0.816711 0.251235 Sr\n0.681059 0.318941 0.000000 Sr\n0.931599 0.565059 0.125529 Sr\n0.740913 0.740913 0.129525 Sr\n0.318941 0.681059 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.565059 0.931599 0.125529 Sr\n0.597808 0.403233 0.749412 Fe\n0.403233 0.597808 0.749412 Fe\n0.847392 0.654386 0.875170 Fe\n0.346069 0.152785 0.625890 Fe\n0.654386 0.847392 0.875170 Fe\n0.152785 0.346069 0.625890 Fe\n0.902336 0.097664 0.500000 Fe\n0.097664 0.902336 0.500000 Fe\n0.345614 0.152608 0.124830 Fe\n0.596767 0.402192 0.250588 Fe\n0.152608 0.345614 0.124830 Fe\n0.653931 0.847215 0.374110 Fe\n0.847215 0.653931 0.374110 Fe\n0.402192 0.596767 0.250588 Fe\n0.894629 0.105371 0.000000 Fe\n0.105371 0.894629 0.000000 Fe\n0.030595 0.210691 0.819089 O\n0.210691 0.030595 0.819089 O\n0.279236 0.469996 0.936961 O\n0.469996 0.279236 0.936961 O\n0.946825 0.561820 0.876209 O\n0.220566 0.029184 0.562559 O\n0.693505 0.306233 0.749074 O\n0.029184 0.220566 0.562559 O\n0.500072 0.500072 0.749767 O\n0.000000 0.000000 0.500000 O\n0.053701 0.439505 0.630012 O\n0.969460 0.789752 0.939647 O\n0.279179 0.470265 0.687995 O\n0.529058 0.720609 0.811821 O\n0.748891 0.748891 0.874252 O\n0.306232 0.693505 0.749074 O\n0.789752 0.969460 0.939647 O\n0.720609 0.529058 0.811821 O\n0.439505 0.053701 0.630012 O\n0.470265 0.279179 0.687995 O\n0.561820 0.946825 0.876209 O\n0.251162 0.251162 0.623164 O\n0.220136 0.028973 0.312660 O\n0.471423 0.279536 0.437059 O\n0.528577 0.720464 0.562941 O\n0.028973 0.220136 0.312660 O\n0.194165 0.805835 0.500000 O\n0.279536 0.471423 0.437059 O\n0.805835 0.194165 0.500000 O\n0.779864 0.971027 0.687340 O\n0.720464 0.528577 0.562941 O\n0.971027 0.779864 0.687340 O\n0.030540 0.210248 0.060353 O\n0.470942 0.279391 0.188179 O\n0.053175 0.438180 0.123791 O\n0.210248 0.030540 0.060353 O\n0.438180 0.053175 0.123791 O\n0.251109 0.251109 0.125748 O\n0.279391 0.470942 0.188179 O\n0.748838 0.748838 0.376836 O\n0.946299 0.560495 0.369988 O\n0.779434 0.970816 0.437441 O\n0.306495 0.693767 0.250926 O\n0.499928 0.499928 0.250233 O\n0.529735 0.720821 0.312005 O\n0.693767 0.306495 0.250926 O\n0.970816 0.779434 0.437441 O\n0.560495 0.946299 0.369988 O\n0.720821 0.529735 0.312005 O\n0.801412 0.198588 0.000000 O\n0.198588 0.801412 0.000000 O\n0.530004 0.720764 0.063039 O\n0.789309 0.969405 0.180911 O\n0.720764 0.530004 0.063039 O\n0.969405 0.789310 0.180911 O\n",
"nsites": 95,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.151122835750481,
"density_atomic": 0.07602414183093831,
"volume": 1249.6030565035512,
"volume_molar": 7.921353158305914,
"formula_full": "Sr24 Fe16 O55",
"formula_reduced": "Sr24Fe16O55",
"formula_anonymous": "A16B24C55",
"energy": -677.4440323399999,
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"updated_at": "2021-11-28T01:36:08.784000Z",
"spacegroup": 12
},
{
"id": "mp-705636",
"created_at": "2022-09-04T14:39:45.917834Z",
"structure_string": "Li6 Mn20 O40\n1.0\n5.096197 -0.025262 2.957132\n1.691108 4.783176 2.929085\n-0.109477 -0.256954 29.773659\nLi Mn O\n6 20 40\ndirect\n0.134034 0.144471 0.615405 Li\n0.874876 0.857685 0.181951 Li\n0.850023 0.876741 0.379299 Li\n0.863798 0.890201 0.571160 Li\n0.899544 0.890904 0.763730 Li\n0.888181 0.893994 0.964766 Li\n0.139132 0.096956 0.233391 Mn\n0.013987 0.479014 0.105597 Mn\n0.515108 0.480138 0.103886 Mn\n0.504419 0.483986 0.205522 Mn\n0.151682 0.113732 0.424171 Mn\n0.515108 0.985324 0.103886 Mn\n0.508504 0.489372 0.304336 Mn\n0.507935 0.496708 0.399730 Mn\n0.508504 0.980444 0.304336 Mn\n0.501944 0.502934 0.498871 Mn\n0.013671 0.512670 0.692198 Mn\n0.505670 0.516325 0.592336 Mn\n0.501944 0.000766 0.498871 Mn\n0.510470 0.514612 0.691555 Mn\n0.022569 0.522036 0.886672 Mn\n0.510470 0.017144 0.691555 Mn\n0.522323 0.018603 0.887606 Mn\n0.523521 0.512680 0.790224 Mn\n0.522323 0.521046 0.887606 Mn\n0.515563 0.500570 0.996659 Mn\n0.262189 0.230390 0.064511 O\n0.274048 0.243105 0.147948 O\n0.262189 0.684866 0.064511 O\n0.711683 0.242305 0.060741 O\n0.301976 0.238817 0.253043 O\n0.307001 0.714032 0.152987 O\n0.748451 0.275005 0.151965 O\n0.757247 0.714791 0.062634 O\n0.288418 0.244383 0.344563 O\n0.301976 0.693992 0.253043 O\n0.720757 0.246303 0.257327 O\n0.748451 0.716718 0.151965 O\n0.287496 0.252262 0.450234 O\n0.288032 0.730652 0.350133 O\n0.706165 0.742423 0.261798 O\n0.705906 0.280155 0.353231 O\n0.299003 0.255095 0.538161 O\n0.287496 0.709073 0.450234 O\n0.723109 0.260405 0.451216 O\n0.705906 0.747783 0.353231 O\n0.284521 0.747071 0.544268 O\n0.252445 0.286756 0.646101 O\n0.695949 0.291625 0.549904 O\n0.702281 0.754198 0.457865 O\n0.252445 0.730292 0.646101 O\n0.276140 0.284213 0.731087 O\n0.695949 0.762906 0.549904 O\n0.714014 0.283500 0.643797 O\n0.290756 0.284210 0.840434 O\n0.310035 0.745825 0.739663 O\n0.760559 0.299107 0.739840 O\n0.749878 0.744635 0.652170 O\n0.286787 0.290523 0.926433 O\n0.290756 0.722864 0.840434 O\n0.724228 0.285942 0.840778 O\n0.760559 0.741135 0.739840 O\n0.314201 0.763356 0.931818 O\n0.771196 0.309878 0.929901 O\n0.758307 0.755928 0.845967 O\n0.771196 0.769423 0.929901 O\n",
"nsites": 66,
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"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.043530499504395,
"density_atomic": 0.09026973072420105,
"volume": 731.1420945925742,
"volume_molar": 6.671273650299571,
"formula_full": "Li6 Mn20 O40",
"formula_reduced": "Li3Mn10O20",
"formula_anonymous": "A3B10C20",
"energy": -518.21963903,
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"updated_at": "2021-11-28T01:34:45.923000Z",
"spacegroup": 8
},
{
"id": "mp-758709",
"created_at": "2022-09-04T14:41:51.026698Z",
"structure_string": "Li9 Mn15 Ni6 O36\n1.0\n-5.092765 0.000000 0.000000\n2.537038 4.449964 0.000000\n0.786382 -0.055915 -28.720721\nLi Mn Ni O\n9 15 6 36\ndirect\n0.331511 0.160604 0.505362 Li\n0.997290 0.159456 0.838610 Li\n0.996383 0.161512 0.327934 Li\n0.994315 0.833459 0.663250 Li\n0.015880 0.848195 0.917352 Li\n0.003558 0.833141 0.170357 Li\n0.348797 0.847454 0.584047 Li\n0.662741 0.833239 0.996149 Li\n0.665613 0.847981 0.249272 Li\n0.332370 0.146885 0.750174 Mn\n0.333364 0.156479 0.250232 Mn\n0.655050 0.143367 0.416640 Mn\n0.656258 0.156646 0.916414 Mn\n0.991866 0.150120 0.083314 Mn\n0.989394 0.156419 0.583093 Mn\n0.678058 0.518332 0.328927 Mn\n0.672429 0.516940 0.837791 Mn\n0.004984 0.518709 0.995606 Mn\n0.006553 0.517536 0.504299 Mn\n0.338159 0.518354 0.662446 Mn\n0.997109 0.827199 0.416648 Mn\n0.347042 0.517799 0.170932 Mn\n0.332368 0.830709 0.083338 Mn\n0.664505 0.829872 0.749728 Mn\n0.657806 0.482635 0.083268 Ni\n0.672578 0.511837 0.583155 Ni\n0.992920 0.490260 0.749947 Ni\n0.005681 0.511862 0.250223 Ni\n0.331739 0.497368 0.416671 Ni\n0.339073 0.511812 0.916469 Ni\n0.328458 0.149898 0.382002 O\n0.309265 0.142827 0.118928 O\n0.312749 0.196670 0.624064 O\n0.368338 0.208385 0.876230 O\n0.666404 0.141930 0.047819 O\n0.661328 0.150872 0.785274 O\n0.673827 0.208516 0.290408 O\n0.701684 0.208596 0.542955 O\n0.004121 0.142608 0.714831 O\n0.639707 0.494282 0.210144 O\n0.688553 0.495800 0.956666 O\n0.650438 0.527668 0.708784 O\n0.988376 0.150998 0.451414 O\n0.979420 0.196838 0.957341 O\n0.699599 0.498955 0.456077 O\n0.050978 0.197200 0.209333 O\n0.958982 0.468686 0.875930 O\n0.022319 0.494835 0.623390 O\n0.966738 0.499720 0.377134 O\n0.042770 0.517419 0.123187 O\n0.291417 0.468071 0.542580 O\n0.959436 0.810668 0.790650 O\n0.997182 0.805774 0.044560 O\n0.343691 0.469170 0.290937 O\n0.308810 0.517686 0.043377 O\n0.014405 0.853801 0.546397 O\n0.006282 0.854469 0.287002 O\n0.364382 0.488721 0.788213 O\n0.329095 0.812529 0.711823 O\n0.301133 0.817026 0.456862 O\n0.351055 0.841244 0.953848 O\n0.322707 0.840246 0.212882 O\n0.681965 0.817544 0.376719 O\n0.641449 0.805159 0.122332 O\n0.680037 0.853787 0.879679 O\n0.683555 0.840863 0.620389 O\n",
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],
"chemical_system": "Li-Mn-Ni-O",
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"formula_full": "Li9 Mn15 Ni6 O36",
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"updated_at": "2021-11-28T01:35:31.519000Z",
"spacegroup": 1
},
{
"id": "mp-25773",
"created_at": "2022-09-04T14:46:35.666577Z",
"structure_string": "Mn16 Cl6 O20\n1.0\n-4.765313 4.765313 6.562862\n4.765313 -4.765313 6.562862\n4.765313 4.765313 -6.562862\nMn Cl O\n16 6 20\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.000000 0.649622 0.649622 Mn\n0.649622 0.000000 0.649622 Mn\n0.350378 0.000000 0.350378 Mn\n0.000000 0.350378 0.350378 Mn\n0.998819 0.998819 0.350558 Mn\n0.648261 0.648261 0.649442 Mn\n0.001181 0.001181 0.649442 Mn\n0.648261 0.998819 0.000000 Mn\n0.998819 0.648261 0.000000 Mn\n0.001181 0.351739 0.000000 Mn\n0.351739 0.001181 0.000000 Mn\n0.351739 0.351739 0.350558 Mn\n0.303585 0.303585 0.000000 Cl\n0.696778 0.696778 0.393556 Cl\n0.696778 0.303222 0.000000 Cl\n0.303222 0.696778 0.000000 Cl\n0.303222 0.303222 0.606444 Cl\n0.696415 0.696415 0.000000 Cl\n0.100010 0.900243 0.199767 O\n0.700476 0.900243 0.800233 O\n0.099757 0.899990 0.800233 O\n0.900243 0.100010 0.199767 O\n0.900243 0.700476 0.800233 O\n0.899990 0.099757 0.800233 O\n0.299524 0.099757 0.199767 O\n0.099757 0.299524 0.199767 O\n0.401898 0.901898 0.500000 O\n0.901898 0.401898 0.500000 O\n0.598102 0.098102 0.500000 O\n0.098102 0.598102 0.500000 O\n0.594752 0.094752 0.189503 O\n0.905248 0.094752 0.500000 O\n0.594752 0.405248 0.500000 O\n0.094752 0.594752 0.189503 O\n0.094752 0.905248 0.500000 O\n0.405248 0.594752 0.500000 O\n0.905248 0.405248 0.810497 O\n0.405248 0.905248 0.810497 O\n",
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"elements": [
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],
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"density": 3.9324201579758546,
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"formula_full": "Mn16 Cl6 O20",
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"updated_at": "2021-11-28T01:37:37.998000Z",
"spacegroup": 139
},
{
"id": "mp-560751",
"created_at": "2022-09-04T14:39:23.711709Z",
"structure_string": "Gd3 Fe9 B12 O36\n1.0\n4.827680 -8.361787 0.000000\n4.827680 8.361787 0.000000\n0.000000 0.000000 7.682010\nGd Fe B O\n3 9 12 36\ndirect\n0.000000 0.333523 0.666667 Gd\n0.666477 0.666477 0.000000 Gd\n0.333523 0.000000 0.333333 Gd\n0.450325 0.784492 0.663637 Fe\n0.665833 0.215508 0.003030 Fe\n0.784492 0.450325 0.336363 Fe\n0.116141 0.116141 0.000000 Fe\n0.883859 0.000000 0.333333 Fe\n0.334167 0.549675 0.330304 Fe\n0.549675 0.334167 0.669696 Fe\n0.215508 0.665833 0.996970 Fe\n0.000000 0.883859 0.666667 Fe\n0.667247 0.667247 0.500000 B\n0.000000 0.332753 0.166667 B\n0.219515 0.219515 0.500000 B\n0.447847 0.330618 0.170442 B\n0.669382 0.117230 0.503775 B\n0.000000 0.780485 0.166667 B\n0.552153 0.882770 0.162892 B\n0.780485 0.000000 0.833333 B\n0.882770 0.552153 0.837108 B\n0.117230 0.669382 0.496225 B\n0.332753 0.000000 0.833333 B\n0.330618 0.447847 0.829558 B\n0.476044 0.143793 0.835793 O\n0.588721 0.325754 0.177125 O\n0.692161 0.878362 0.181632 O\n0.143793 0.476044 0.164207 O\n0.523956 0.667749 0.497541 O\n0.856207 0.332251 0.169126 O\n0.212579 0.358660 0.483638 O\n0.923857 0.000000 0.833333 O\n0.674246 0.262967 0.510459 O\n0.477710 0.457448 0.816799 O\n0.000000 0.189256 0.166667 O\n0.332251 0.856207 0.830874 O\n0.667749 0.523956 0.502459 O\n0.186200 0.307839 0.848299 O\n0.189256 0.000000 0.833333 O\n0.878362 0.692161 0.818368 O\n0.813800 0.121638 0.485035 O\n0.522290 0.979738 0.516534 O\n0.979738 0.522290 0.483466 O\n0.076143 0.076143 0.500000 O\n0.020262 0.542552 0.849867 O\n0.325754 0.588721 0.822875 O\n0.737033 0.411279 0.843792 O\n0.853919 0.641340 0.183029 O\n0.146081 0.787421 0.150304 O\n0.121638 0.813800 0.514965 O\n0.542552 0.020262 0.150133 O\n0.810744 0.810744 0.500000 O\n0.000000 0.923857 0.166667 O\n0.457448 0.477710 0.183201 O\n0.262967 0.674246 0.489541 O\n0.641340 0.853919 0.816971 O\n0.787421 0.146081 0.849696 O\n0.411279 0.737033 0.156208 O\n0.358660 0.212579 0.516362 O\n0.307839 0.186200 0.151701 O\n",
"nsites": 60,
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"elements": [
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"B",
"O"
],
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"density": 4.498138728439501,
"density_atomic": 0.09674060756217442,
"volume": 620.2152489215914,
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"formula_full": "Gd3 Fe9 B12 O36",
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"updated_at": "2021-11-28T01:34:38.830000Z",
"spacegroup": 152
},
{
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"structure_string": "Li9 Ti6 Mn15 O36\n1.0\n5.142239 0.000000 0.000000\n-2.490232 4.633531 0.000000\n-0.583343 -0.518381 29.803762\nLi Ti Mn O\n9 6 15 36\ndirect\n0.814271 0.158628 0.495624 Li\n0.843752 0.168968 0.002495 Li\n0.498478 0.153823 0.828695 Li\n0.503747 0.166753 0.336462 Li\n0.168265 0.162931 0.162811 Li\n0.833300 0.841680 0.083784 Li\n0.491138 0.842625 0.671110 Li\n0.498283 0.835967 0.416814 Li\n0.148963 0.828338 0.751174 Li\n0.848756 0.494304 0.918603 Ti\n0.820678 0.506927 0.414875 Ti\n0.471564 0.491409 0.747814 Ti\n0.508422 0.493833 0.251567 Ti\n0.194684 0.515568 0.585053 Ti\n0.157185 0.506142 0.081758 Ti\n0.813936 0.148613 0.751950 Mn\n0.831303 0.158917 0.248844 Mn\n0.515701 0.175057 0.582338 Mn\n0.483406 0.150291 0.083981 Mn\n0.172316 0.158146 0.914915 Mn\n0.145040 0.149578 0.418181 Mn\n0.843617 0.517001 0.670150 Mn\n0.831770 0.516772 0.163668 Mn\n0.515314 0.516966 0.003523 Mn\n0.494107 0.508645 0.497139 Mn\n0.857713 0.852363 0.581581 Mn\n0.179656 0.514006 0.336872 Mn\n0.160604 0.512787 0.830538 Mn\n0.516059 0.833055 0.915593 Mn\n0.175664 0.835453 0.249209 Mn\n0.849924 0.212589 0.618893 O\n0.843517 0.214101 0.121925 O\n0.859924 0.232239 0.873874 O\n0.850659 0.201135 0.379528 O\n0.552482 0.180876 0.951261 O\n0.505805 0.215078 0.455881 O\n0.523266 0.187583 0.713570 O\n0.513868 0.227443 0.208247 O\n0.825706 0.464809 0.546486 O\n0.829101 0.462841 0.044710 O\n0.792271 0.445977 0.786975 O\n0.820607 0.497529 0.288197 O\n0.169061 0.207838 0.788760 O\n0.212585 0.186138 0.285722 O\n0.209478 0.212040 0.545554 O\n0.188827 0.201676 0.045881 O\n0.520511 0.517099 0.881387 O\n0.499473 0.470177 0.378005 O\n0.461085 0.446474 0.119882 O\n0.505539 0.527605 0.622225 O\n0.817880 0.814358 0.952839 O\n0.180365 0.506266 0.711207 O\n0.796116 0.796294 0.456552 O\n0.849792 0.816631 0.212045 O\n0.179208 0.517244 0.214390 O\n0.791438 0.812880 0.716894 O\n0.120817 0.439532 0.454208 O\n0.158887 0.494943 0.955132 O\n0.477399 0.815559 0.286371 O\n0.457006 0.789129 0.790930 O\n0.484677 0.794668 0.541679 O\n0.483696 0.821166 0.050240 O\n0.206651 0.841535 0.618183 O\n0.190296 0.814229 0.878457 O\n0.139438 0.804737 0.121895 O\n0.149944 0.821144 0.384230 O\n",
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{
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"structure_string": "Mn14 P16 O56\n1.0\n4.339898 -4.979304 0.000000\n4.339898 4.979304 0.000000\n0.000000 0.000000 23.954443\nMn P O\n14 16 56\ndirect\n0.072476 0.072476 0.000000 Mn\n0.037258 0.325055 0.135553 Mn\n0.325055 0.037258 0.864447 Mn\n0.309789 0.309789 0.500000 Mn\n0.579967 0.284205 0.623350 Mn\n0.284205 0.579967 0.376650 Mn\n0.721541 0.278459 0.250000 Mn\n0.278459 0.721541 0.750000 Mn\n0.420033 0.715795 0.123350 Mn\n0.715795 0.420033 0.876650 Mn\n0.690211 0.690211 0.000000 Mn\n0.962742 0.674945 0.635553 Mn\n0.674945 0.962742 0.364447 Mn\n0.927524 0.927524 0.500000 Mn\n0.180674 0.072768 0.376381 P\n0.072768 0.180674 0.623619 P\n0.221546 0.297799 0.268058 P\n0.297799 0.221546 0.731942 P\n0.523669 0.241006 0.118965 P\n0.241006 0.523669 0.881035 P\n0.187960 0.596343 0.005090 P\n0.596343 0.187960 0.994910 P\n0.403657 0.812040 0.494910 P\n0.812040 0.403657 0.505090 P\n0.758994 0.476331 0.381035 P\n0.476331 0.758994 0.618965 P\n0.702201 0.778454 0.231942 P\n0.778454 0.702201 0.768058 P\n0.927232 0.819326 0.123619 P\n0.819326 0.927232 0.876381 P\n0.026153 0.010242 0.902657 O\n0.010242 0.026153 0.097343 O\n0.122892 0.129169 0.313506 O\n0.129169 0.122892 0.686494 O\n0.043947 0.297690 0.226268 O\n0.297690 0.043947 0.773732 O\n0.425307 0.021283 0.119881 O\n0.021283 0.425307 0.880119 O\n0.098703 0.382538 0.022966 O\n0.382538 0.098703 0.977034 O\n0.281178 0.270091 0.405228 O\n0.270091 0.281178 0.594772 O\n0.227710 0.407900 0.757747 O\n0.407900 0.227710 0.242253 O\n0.083465 0.666000 0.127969 O\n0.666000 0.083465 0.872031 O\n0.366179 0.391549 0.128686 O\n0.391549 0.366179 0.871314 O\n0.026195 0.741350 0.003564 O\n0.741350 0.026195 0.996436 O\n0.268615 0.504250 0.299084 O\n0.504250 0.268615 0.700916 O\n0.602493 0.294613 0.055429 O\n0.294613 0.602493 0.944571 O\n0.316388 0.617875 0.460816 O\n0.617875 0.316388 0.539184 O\n0.284682 0.706991 0.654804 O\n0.706991 0.284682 0.345196 O\n0.715318 0.293009 0.154804 O\n0.293009 0.715318 0.845196 O\n0.683612 0.382125 0.960816 O\n0.382125 0.683612 0.039184 O\n0.705387 0.397507 0.444571 O\n0.397507 0.705387 0.555429 O\n0.495750 0.731385 0.200916 O\n0.731385 0.495750 0.799084 O\n0.973805 0.258650 0.503564 O\n0.258650 0.973805 0.496436 O\n0.608451 0.633821 0.371314 O\n0.633821 0.608451 0.628686 O\n0.916535 0.334000 0.627969 O\n0.334000 0.916535 0.372031 O\n0.772290 0.592100 0.257747 O\n0.592100 0.772290 0.742253 O\n0.729909 0.718822 0.094772 O\n0.718822 0.729909 0.905228 O\n0.901297 0.617462 0.522966 O\n0.617462 0.901297 0.477034 O\n0.978717 0.574693 0.380119 O\n0.574693 0.978717 0.619881 O\n0.956053 0.702310 0.726268 O\n0.702310 0.956053 0.273732 O\n0.870831 0.877108 0.186494 O\n0.877108 0.870831 0.813506 O\n0.989758 0.973847 0.597343 O\n0.973847 0.989758 0.402657 O\n",
"nsites": 86,
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"elements": [
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"P",
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],
"chemical_system": "Mn-O-P",
"density": 3.465573835378338,
"density_atomic": 0.08306808799362346,
"volume": 1035.295287001208,
"volume_molar": 7.249644123820783,
"formula_full": "Mn14 P16 O56",
"formula_reduced": "Mn7(P2O7)4",
"formula_anonymous": "A7B8C28",
"energy": -711.34116707,
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"updated_at": "2021-11-28T01:34:50.922000Z",
"spacegroup": 20
},
{
"id": "mp-698617",
"created_at": "2022-09-04T14:48:21.389331Z",
"structure_string": "La16 Mn18 O54\n1.0\n14.404333 -0.003733 8.135290\n6.385439 4.531396 5.423527\n-0.010344 -0.007341 16.524612\nLa Mn O\n16 18 54\ndirect\n0.002522 0.237723 0.084084 La\n0.002522 0.254713 0.415916 La\n0.996250 0.255625 0.750000 La\n0.326624 0.262182 0.085799 La\n0.006709 0.742054 0.585799 La\n0.326624 0.257946 0.414201 La\n0.006709 0.737818 0.914201 La\n0.337083 0.744375 0.250000 La\n0.675609 0.235997 0.088511 La\n0.330811 0.745287 0.584084 La\n0.675609 0.237178 0.411489 La\n0.330811 0.762277 0.915916 La\n0.662358 0.256464 0.750000 La\n0.670976 0.743537 0.250000 La\n0.657725 0.762822 0.588511 La\n0.657725 0.764003 0.911489 La\n0.000191 0.996917 0.001934 Mn\n0.001127 0.500070 0.167758 Mn\n0.333142 0.003083 0.998066 Mn\n0.000191 0.502511 0.498066 Mn\n0.002965 0.497340 0.832802 Mn\n0.001127 0.996548 0.332242 Mn\n0.330368 0.502660 0.167198 Mn\n0.666667 0.000000 0.000000 Mn\n0.002965 0.993766 0.667198 Mn\n0.333142 0.497489 0.501934 Mn\n0.332206 0.499930 0.832242 Mn\n0.330368 0.006234 0.332802 Mn\n0.669278 0.495143 0.166941 Mn\n0.332206 0.003452 0.667758 Mn\n0.666667 0.500000 0.500000 Mn\n0.664056 0.504857 0.833059 Mn\n0.669278 0.997024 0.333059 Mn\n0.664056 0.002976 0.666941 Mn\n0.034988 0.197518 0.250000 O\n0.149911 0.301189 0.066127 O\n0.033797 0.200090 0.584298 O\n0.194845 0.218631 0.233101 O\n0.158539 0.271833 0.409830 O\n0.158539 0.752548 0.090170 O\n0.033797 0.198519 0.915702 O\n0.183422 0.250922 0.566127 O\n0.375135 0.187298 0.250000 O\n0.138488 0.303167 0.733101 O\n0.194845 0.696833 0.266899 O\n0.483175 0.304795 0.064304 O\n0.149911 0.749078 0.433873 O\n0.299537 0.801481 0.084298 O\n0.174794 0.247452 0.909830 O\n0.367215 0.199617 0.572946 O\n0.519593 0.245288 0.232237 O\n0.174794 0.728167 0.590170 O\n0.483417 0.301364 0.399066 O\n0.138488 0.781369 0.766899 O\n0.299537 0.799910 0.415702 O\n0.483417 0.748386 0.100934 O\n0.367215 0.198738 0.927054 O\n0.522621 0.250201 0.560687 O\n0.681395 0.227908 0.250000 O\n0.183422 0.698811 0.933873 O\n0.492571 0.302297 0.731704 O\n0.519593 0.695931 0.267763 O\n0.810712 0.318066 0.060687 O\n0.298346 0.802482 0.750000 O\n0.483175 0.745680 0.435696 O\n0.626572 0.812911 0.082319 O\n0.517933 0.250979 0.898921 O\n0.706761 0.192627 0.582319 O\n0.840763 0.280010 0.231704 O\n0.517933 0.695220 0.601079 O\n0.815400 0.304780 0.398921 O\n0.492571 0.719990 0.768296 O\n0.626572 0.807373 0.417681 O\n0.815400 0.749021 0.101079 O\n0.706761 0.187089 0.917681 O\n0.850159 0.254320 0.564304 O\n0.522621 0.681934 0.939313 O\n0.813740 0.304069 0.732237 O\n0.840763 0.697703 0.268296 O\n0.651938 0.772092 0.750000 O\n0.810712 0.749799 0.439313 O\n0.966118 0.801262 0.072946 O\n0.849917 0.251614 0.899066 O\n0.849917 0.698636 0.600934 O\n0.813740 0.754712 0.767763 O\n0.966118 0.800383 0.427054 O\n0.850159 0.695205 0.935696 O\n0.958198 0.812702 0.750000 O\n",
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"elements": [
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],
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"density": 6.268549733745483,
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"volume": 1079.557704872263,
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"formula_full": "La16 Mn18 O54",
"formula_reduced": "La8Mn9O27",
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"energy": -764.13614944,
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"updated_at": "2021-11-28T01:38:56.541000Z",
"spacegroup": 15
},
{
"id": "mp-777317",
"created_at": "2022-09-04T14:47:10.447536Z",
"structure_string": "Mn14 Fe6 O40\n1.0\n2.912660 5.113304 0.000000\n-2.912660 5.113304 0.000000\n0.000000 3.305278 24.152315\nMn Fe O\n14 6 40\ndirect\n0.300636 0.300636 0.099678 Mn\n0.297986 0.803341 0.099874 Mn\n0.702014 0.196659 0.900126 Mn\n0.196659 0.702014 0.900126 Mn\n0.803341 0.297986 0.099874 Mn\n0.699364 0.699364 0.900322 Mn\n0.100225 0.603545 0.699774 Mn\n0.396455 0.899775 0.300226 Mn\n0.603545 0.100225 0.699774 Mn\n0.000000 0.500000 0.500000 Mn\n0.899775 0.396455 0.300226 Mn\n0.500000 0.000000 0.500000 Mn\n0.703085 0.703085 0.399979 Mn\n0.296915 0.296915 0.600021 Mn\n0.902057 0.902057 0.800116 Fe\n0.097943 0.097943 0.199884 Fe\n0.500000 0.500000 0.000000 Fe\n0.102109 0.102109 0.700194 Fe\n0.500000 0.500000 0.500000 Fe\n0.897891 0.897891 0.299806 Fe\n0.411338 0.973349 0.145169 O\n0.973349 0.411338 0.145169 O\n0.854996 0.854996 0.940678 O\n0.453294 0.453294 0.140416 O\n0.628300 0.189492 0.054333 O\n0.189492 0.628300 0.054333 O\n0.588662 0.026651 0.854831 O\n0.630623 0.630623 0.054597 O\n0.369377 0.369377 0.945403 O\n0.970418 0.970418 0.144894 O\n0.810508 0.371700 0.945667 O\n0.371700 0.810508 0.945667 O\n0.763642 0.219749 0.746366 O\n0.945388 0.945388 0.659112 O\n0.145004 0.145004 0.059322 O\n0.546706 0.546706 0.859584 O\n0.026651 0.588662 0.854831 O\n0.029582 0.029582 0.855106 O\n0.429767 0.429767 0.653019 O\n0.990468 0.437418 0.652549 O\n0.219749 0.763642 0.746366 O\n0.173950 0.173951 0.546890 O\n0.772270 0.772270 0.745599 O\n0.165290 0.613452 0.547830 O\n0.834710 0.386548 0.452170 O\n0.258999 0.258999 0.741185 O\n0.437418 0.990468 0.652549 O\n0.658633 0.658633 0.540882 O\n0.054612 0.054612 0.340888 O\n0.227730 0.227730 0.254401 O\n0.826050 0.826050 0.453110 O\n0.386548 0.834710 0.452170 O\n0.613452 0.165290 0.547830 O\n0.570233 0.570233 0.346981 O\n0.009532 0.562582 0.347451 O\n0.562582 0.009532 0.347451 O\n0.341367 0.341367 0.459118 O\n0.741001 0.741001 0.258815 O\n0.236358 0.780251 0.253634 O\n0.780251 0.236358 0.253634 O\n",
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],
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"volume": 719.4161202365246,
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"formula_full": "Mn14 Fe6 O40",
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"updated_at": "2021-11-28T01:37:57.015000Z",
"spacegroup": 12
}
]
}