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{
"id": "mp-776490",
"created_at": "2022-09-04T14:44:55.365484Z",
"structure_string": "Al16 O24\n1.0\n4.827573 0.000000 0.000000\n0.000000 5.090363 0.000000\n0.000000 0.000000 14.095221\nAl O\n16 24\ndirect\n0.999740 0.185049 0.072853 Al\n0.997959 0.747036 0.178637 Al\n0.999740 0.314951 0.572853 Al\n0.997959 0.752964 0.678637 Al\n0.502041 0.247036 0.178637 Al\n0.502041 0.252964 0.678637 Al\n0.500260 0.685049 0.072853 Al\n0.500260 0.814951 0.572853 Al\n0.499740 0.185049 0.427147 Al\n0.499740 0.314951 0.927147 Al\n0.497959 0.747036 0.321363 Al\n0.497959 0.752964 0.821363 Al\n0.000260 0.685049 0.427147 Al\n0.002041 0.247036 0.321363 Al\n0.002041 0.252964 0.821363 Al\n0.000260 0.814951 0.927147 Al\n0.143010 0.118660 0.203287 O\n0.143010 0.381340 0.703287 O\n0.153792 0.836510 0.049840 O\n0.153792 0.663490 0.549840 O\n0.198003 0.963291 0.376610 O\n0.198003 0.536709 0.876610 O\n0.301997 0.463291 0.376610 O\n0.301997 0.036709 0.876610 O\n0.346208 0.163490 0.549840 O\n0.346208 0.336510 0.049840 O\n0.356990 0.618660 0.203287 O\n0.356990 0.881340 0.703287 O\n0.643010 0.118660 0.296713 O\n0.643010 0.381340 0.796713 O\n0.653792 0.836510 0.450160 O\n0.653792 0.663490 0.950160 O\n0.698003 0.536709 0.623390 O\n0.698003 0.963291 0.123390 O\n0.801997 0.463291 0.123390 O\n0.801997 0.036709 0.623390 O\n0.846208 0.336510 0.450160 O\n0.846208 0.163490 0.950160 O\n0.856990 0.881340 0.796713 O\n0.856990 0.618660 0.296713 O\n",
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},
{
"id": "mp-14712",
"created_at": "2022-09-04T14:44:05.366041Z",
"structure_string": "Li56 P8 N32\n1.0\n9.402378 0.000000 0.000000\n0.000000 9.402378 0.000000\n0.000000 0.000000 9.402378\nLi P N\n56 8 32\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.250000 0.000000 0.500000 Li\n0.000000 0.500000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.250000 0.000000 Li\n0.500000 0.750000 0.000000 Li\n0.750000 0.000000 0.500000 Li\n0.225374 0.225374 0.225374 Li\n0.274626 0.725374 0.274626 Li\n0.274626 0.274626 0.725374 Li\n0.725374 0.274626 0.274626 Li\n0.774626 0.774626 0.225374 Li\n0.225374 0.774626 0.774626 Li\n0.774626 0.225374 0.774626 Li\n0.725374 0.725374 0.725374 Li\n0.253336 0.237083 0.975164 Li\n0.246664 0.475164 0.262917 Li\n0.246664 0.524836 0.737083 Li\n0.524836 0.262917 0.753336 Li\n0.475164 0.262917 0.246664 Li\n0.737083 0.246664 0.524836 Li\n0.262917 0.753336 0.524836 Li\n0.975164 0.253336 0.237083 Li\n0.237083 0.975164 0.253336 Li\n0.762917 0.024836 0.253336 Li\n0.975164 0.746664 0.762917 Li\n0.762917 0.975164 0.746664 Li\n0.024836 0.746664 0.237083 Li\n0.024836 0.253336 0.762917 Li\n0.237083 0.024836 0.746664 Li\n0.253336 0.762917 0.024836 Li\n0.746664 0.237083 0.024836 Li\n0.746664 0.762917 0.975164 Li\n0.262917 0.246664 0.475164 Li\n0.737083 0.753336 0.475164 Li\n0.524836 0.737083 0.246664 Li\n0.475164 0.737083 0.753336 Li\n0.753336 0.524836 0.262917 Li\n0.753336 0.475164 0.737083 Li\n0.264387 0.000000 0.000000 Li\n0.235613 0.500000 0.500000 Li\n0.500000 0.500000 0.764387 Li\n0.500000 0.500000 0.235613 Li\n0.500000 0.235613 0.500000 Li\n0.500000 0.764387 0.500000 Li\n0.000000 0.264387 0.000000 Li\n0.000000 0.000000 0.264387 Li\n0.000000 0.735613 0.000000 Li\n0.000000 0.000000 0.735613 Li\n0.735613 0.000000 0.000000 Li\n0.764387 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.500000 0.000000 0.750000 P\n0.750000 0.500000 0.000000 P\n0.250000 0.500000 0.000000 P\n0.000000 0.250000 0.500000 P\n0.000000 0.750000 0.500000 P\n0.500000 0.000000 0.250000 P\n0.603461 0.603461 0.603461 N\n0.896539 0.103461 0.896539 N\n0.103461 0.896539 0.896539 N\n0.896539 0.896539 0.103461 N\n0.603461 0.396539 0.396539 N\n0.396539 0.396539 0.603461 N\n0.396539 0.603461 0.396539 N\n0.103461 0.103461 0.103461 N\n0.350731 0.387385 0.099421 N\n0.149269 0.599421 0.112615 N\n0.149269 0.400579 0.887385 N\n0.400579 0.112615 0.850731 N\n0.599421 0.112615 0.149269 N\n0.887385 0.149269 0.400579 N\n0.112615 0.850731 0.400579 N\n0.099421 0.350731 0.387385 N\n0.387385 0.099421 0.350731 N\n0.612615 0.900579 0.350731 N\n0.099421 0.649269 0.612615 N\n0.612615 0.099421 0.649269 N\n0.900579 0.649269 0.387385 N\n0.900579 0.350731 0.612615 N\n0.387385 0.900579 0.649269 N\n0.350731 0.612615 0.900579 N\n0.649269 0.387385 0.900579 N\n0.649269 0.612615 0.099421 N\n0.112615 0.149269 0.599421 N\n0.887385 0.850731 0.599421 N\n0.400579 0.887385 0.149269 N\n0.599421 0.887385 0.850731 N\n0.850731 0.400579 0.112615 N\n0.850731 0.599421 0.887385 N\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"P",
"N"
],
"chemical_system": "Li-N-P",
"density": 2.166934655776453,
"density_atomic": 0.11549365142490818,
"volume": 831.2145197211763,
"volume_molar": 5.21426129116325,
"formula_full": "Li56 P8 N32",
"formula_reduced": "Li7PN4",
"formula_anonymous": "AB4C7",
"energy": -499.10070898,
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"updated_at": "2021-11-28T01:36:35.715000Z",
"spacegroup": 218
},
{
"id": "mp-770669",
"created_at": "2022-09-04T14:44:09.979427Z",
"structure_string": "Li24 Mn11 Cr1 O36\n1.0\n4.322687 7.513172 0.000000\n-4.322687 7.513172 0.000000\n0.000000 6.629258 9.597328\nLi Mn Cr O\n24 11 1 36\ndirect\n0.991161 0.004497 0.252468 Li\n0.997405 0.333600 0.999661 Li\n0.667340 0.999880 0.750138 Li\n0.660355 0.669604 0.749681 Li\n0.664912 0.999098 0.502170 Li\n0.330396 0.339645 0.250319 Li\n0.673827 0.327796 0.248187 Li\n0.662705 0.003314 0.251665 Li\n0.332834 0.667166 0.000000 Li\n0.337753 0.996281 0.751480 Li\n0.334528 0.666013 0.751697 Li\n0.328457 0.336408 0.750932 Li\n0.333987 0.665472 0.248303 Li\n0.005128 0.663359 0.749082 Li\n0.996686 0.337295 0.748335 Li\n0.995503 0.008839 0.747532 Li\n0.000902 0.335088 0.497830 Li\n0.663592 0.671543 0.249068 Li\n0.003719 0.662247 0.248520 Li\n0.000120 0.332660 0.249862 Li\n0.666400 0.002595 0.000339 Li\n0.672204 0.326173 0.751813 Li\n0.330177 0.669823 0.500000 Li\n0.336641 0.994872 0.250918 Li\n0.665378 0.666649 0.000075 Mn\n0.665104 0.334896 0.000000 Mn\n0.330887 0.000802 0.001013 Mn\n0.333351 0.334622 0.999925 Mn\n0.330880 0.331397 0.502532 Mn\n0.331388 0.001152 0.500466 Mn\n0.999404 0.000596 0.000000 Mn\n0.999198 0.669113 0.998987 Mn\n0.998848 0.668612 0.499534 Mn\n0.999701 0.000299 0.500000 Mn\n0.668603 0.669120 0.497468 Mn\n0.661950 0.338050 0.500000 Cr\n0.828337 0.164400 0.114082 O\n0.809022 0.502965 0.887903 O\n0.854620 0.832211 0.611596 O\n0.520462 0.498168 0.112155 O\n0.837791 0.170195 0.385501 O\n0.497035 0.190977 0.112097 O\n0.501044 0.837262 0.887031 O\n0.501832 0.479538 0.887845 O\n0.493554 0.186551 0.614246 O\n0.495941 0.830678 0.614248 O\n0.187026 0.165285 0.112562 O\n0.503128 0.473735 0.389004 O\n0.162866 0.855826 0.112736 O\n0.162738 0.498956 0.112969 O\n0.475736 0.169616 0.388944 O\n0.166002 0.145316 0.889146 O\n0.167844 0.504134 0.886607 O\n0.144174 0.837134 0.887264 O\n0.185595 0.165036 0.612883 O\n0.162320 0.497210 0.615234 O\n0.165116 0.854533 0.612007 O\n0.854684 0.833998 0.110854 O\n0.169322 0.504059 0.385752 O\n0.167789 0.145380 0.388404 O\n0.830319 0.521232 0.112139 O\n0.145467 0.834884 0.387993 O\n0.835600 0.171663 0.885918 O\n0.834715 0.812974 0.887438 O\n0.830384 0.524264 0.611056 O\n0.829805 0.162209 0.614499 O\n0.834964 0.814405 0.387117 O\n0.495866 0.832156 0.113393 O\n0.813449 0.506446 0.385754 O\n0.478768 0.169681 0.887861 O\n0.526265 0.496872 0.610996 O\n0.502790 0.837680 0.384766 O\n",
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"elements": [
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],
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"density": 3.7262429814870344,
"density_atomic": 0.11549815370812407,
"volume": 623.3865883428019,
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"formula_full": "Li24 Mn11 Cr1 O36",
"formula_reduced": "Li24Mn11CrO36",
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"energy": -492.36351235,
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"updated_at": "2021-11-28T01:36:32.231000Z",
"spacegroup": 5
},
{
"id": "mp-973292",
"created_at": "2022-09-04T14:43:49.822042Z",
"structure_string": "Mn1 Be3\n1.0\n3.259539 0.000000 0.000000\n0.000000 3.259539 0.000000\n0.000000 0.000000 3.259539\nMn Be\n1 3\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.000000 0.000000 0.500000 Be\n",
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"formula_full": "Mn1 Be3",
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},
{
"id": "mp-766919",
"created_at": "2022-09-04T14:40:15.710023Z",
"structure_string": "Li8 Mn1 Cr3 O12\n1.0\n4.978102 -0.051278 -0.013862\n-0.051058 -4.963295 -0.013275\n0.023605 -0.023316 -8.407557\nLi Mn Cr O\n8 1 3 12\ndirect\n0.004895 0.497879 0.230534 Li\n0.000111 0.499411 0.920321 Li\n0.002124 0.999857 0.254449 Li\n0.000037 0.002115 0.566500 Li\n0.500568 0.500582 0.754428 Li\n0.498346 0.499072 0.064025 Li\n0.501896 0.999839 0.731193 Li\n0.495185 0.999670 0.420722 Li\n0.999242 0.999377 0.906211 Mn\n0.509725 0.500283 0.406046 Cr\n0.002750 0.505483 0.585127 Cr\n0.498063 0.001228 0.083821 Cr\n0.144162 0.750867 0.743711 O\n0.166595 0.778634 0.067324 O\n0.169527 0.715064 0.419230 O\n0.329319 0.282989 0.563714 O\n0.327227 0.213531 0.918440 O\n0.355263 0.244267 0.240188 O\n0.633979 0.748023 0.241571 O\n0.672893 0.786447 0.918369 O\n0.673501 0.720916 0.567857 O\n0.826972 0.283969 0.420827 O\n0.831128 0.218821 0.066732 O\n0.856559 0.251664 0.742009 O\n",
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"formula_full": "Li8 Mn1 Cr3 O12",
"formula_reduced": "Li8MnCr3O12",
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"updated_at": "2021-11-28T01:34:55.969000Z",
"spacegroup": 1
},
{
"id": "mp-642847",
"created_at": "2022-09-04T14:42:46.165296Z",
"structure_string": "Li8 H12 Ru2\n1.0\n4.065640 -4.070731 0.000000\n4.065640 4.070731 0.000000\n-0.010189 0.000000 5.753275\nLi H Ru\n8 12 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.864848 0.635152 0.250000 Li\n0.250000 0.864848 0.635152 Li\n0.635152 0.250000 0.864848 Li\n0.750000 0.135152 0.364848 Li\n0.364848 0.750000 0.135152 Li\n0.135152 0.364848 0.750000 Li\n0.211349 0.547601 0.440145 H\n0.440145 0.211349 0.547601 H\n0.547601 0.440145 0.211349 H\n0.940145 0.047601 0.711349 H\n0.711349 0.940145 0.047601 H\n0.047601 0.711349 0.940145 H\n0.788651 0.452399 0.559855 H\n0.559855 0.788651 0.452399 H\n0.452399 0.559855 0.788651 H\n0.059855 0.952399 0.288651 H\n0.288651 0.059855 0.952399 H\n0.952399 0.288651 0.059855 H\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 22,
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"elements": [
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"formula_full": "Li8 H12 Ru2",
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"updated_at": "2021-11-28T01:36:11.416000Z",
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{
"id": "mp-1174085",
"created_at": "2022-09-04T14:40:16.849342Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.892570 4.990773 0.000000\n-2.892570 4.990773 0.000000\n0.000000 1.570978 4.796469\nLi Mn Co O\n5 1 2 8\ndirect\n0.749894 0.749894 0.501876 Li\n0.255174 0.744826 0.500000 Li\n0.744826 0.255174 0.500000 Li\n0.250106 0.250106 0.498124 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.640729 0.640729 0.219998 O\n0.111680 0.638503 0.217876 O\n0.638503 0.111680 0.217876 O\n0.114924 0.114924 0.245471 O\n0.885076 0.885076 0.754529 O\n0.361497 0.888320 0.782124 O\n0.888320 0.361497 0.782124 O\n0.359271 0.359271 0.780002 O\n",
"nsites": 16,
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"formula_full": "Li5 Mn1 Co2 O8",
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"spacegroup": 12
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{
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{
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{
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{
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}