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{
"id": "mp-1178244",
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"structure_string": "Fe18 O18 F18\n1.0\n14.215547 -0.008685 0.000000\n-0.008641 14.218035 0.000000\n0.000000 0.000000 3.095632\nFe O F\n18 18 18\ndirect\n0.013413 0.997996 0.000000 Fe\n0.003706 0.340532 0.000000 Fe\n0.004828 0.657658 0.000000 Fe\n0.146749 0.171516 0.500000 Fe\n0.153799 0.498130 0.500000 Fe\n0.148095 0.825233 0.500000 Fe\n0.332235 0.000448 0.000000 Fe\n0.346048 0.329907 0.000000 Fe\n0.346257 0.665311 0.000000 Fe\n0.487867 0.497544 0.500000 Fe\n0.505269 0.182242 0.500000 Fe\n0.499668 0.818455 0.500000 Fe\n0.679134 0.997197 0.000000 Fe\n0.672650 0.324311 0.000000 Fe\n0.667109 0.676937 0.000000 Fe\n0.820375 0.164697 0.500000 Fe\n0.850851 0.501803 0.500000 Fe\n0.821228 0.830202 0.500000 Fe\n0.061800 0.272168 0.500000 O\n0.066742 0.602215 0.500000 O\n0.066662 0.934966 0.500000 O\n0.101553 0.102426 0.000000 O\n0.104858 0.434732 0.000000 O\n0.098577 0.765520 0.000000 O\n0.394476 0.262567 0.500000 O\n0.400459 0.603938 0.500000 O\n0.436198 0.433493 0.000000 O\n0.430680 0.774333 0.000000 O\n0.566674 0.233847 0.000000 O\n0.602541 0.730519 0.500000 O\n0.735833 0.273390 0.500000 O\n0.729983 0.933530 0.500000 O\n0.765646 0.102182 0.000000 O\n0.772086 0.764771 0.000000 O\n0.897159 0.569730 0.000000 O\n0.933992 0.395993 0.500000 O\n0.230371 0.233788 0.000000 F\n0.234780 0.566644 0.000000 F\n0.234825 0.897619 0.000000 F\n0.268761 0.069108 0.500000 F\n0.266427 0.733092 0.500000 F\n0.269635 0.398882 0.500000 F\n0.401920 0.937379 0.500000 F\n0.436226 0.098026 0.000000 F\n0.568011 0.562451 0.000000 F\n0.561995 0.901962 0.000000 F\n0.596186 0.063400 0.500000 F\n0.604243 0.402640 0.500000 F\n0.728051 0.597639 0.500000 F\n0.765267 0.439449 0.000000 F\n0.898987 0.225325 0.000000 F\n0.898758 0.900909 0.000000 F\n0.934323 0.063736 0.500000 F\n0.936035 0.737511 0.500000 F\n",
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"formula_full": "Fe18 O18 F18",
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"spacegroup": 6
},
{
"id": "mp-1016213",
"created_at": "2022-09-04T14:47:20.499319Z",
"structure_string": "Sn6 H16 C4 N2 O14\n1.0\n6.963318 0.000000 0.000000\n0.000000 8.296222 0.000000\n0.000000 1.280222 9.166786\nSn H C N O\n6 16 4 2 14\ndirect\n0.314798 0.702070 0.665506 Sn\n0.100434 0.981748 0.422236 Sn\n0.819677 0.598191 0.578273 Sn\n0.600434 0.018252 0.577764 Sn\n0.319677 0.401809 0.421727 Sn\n0.814798 0.297930 0.334494 Sn\n0.039664 0.308727 0.002514 H\n0.539664 0.691273 0.997486 H\n0.598164 0.966477 0.021759 H\n0.098164 0.033523 0.978241 H\n0.638198 0.626907 0.160314 H\n0.969573 0.136197 0.822527 H\n0.138198 0.373093 0.839686 H\n0.355900 0.411028 0.036394 H\n0.469573 0.863803 0.177473 H\n0.452934 0.271542 0.921200 H\n0.344975 0.193584 0.093164 H\n0.723939 0.905794 0.189891 H\n0.223939 0.094206 0.810109 H\n0.855900 0.588972 0.963606 H\n0.844975 0.806416 0.906836 H\n0.952934 0.728458 0.078800 H\n0.840803 0.708701 0.999763 C\n0.340803 0.291299 0.000237 C\n0.106938 0.124381 0.881031 C\n0.606938 0.875619 0.118969 C\n0.149450 0.284390 0.930080 N\n0.649450 0.715610 0.069920 N\n0.667426 0.057026 0.772365 O\n0.167426 0.942974 0.227635 O\n0.814709 0.042294 0.424155 O\n0.826485 0.311579 0.127494 O\n0.314709 0.957706 0.575845 O\n0.806853 0.526335 0.383570 O\n0.598423 0.759270 0.579140 O\n0.851925 0.443411 0.749121 O\n0.544012 0.240685 0.441952 O\n0.098423 0.240730 0.420860 O\n0.306853 0.473665 0.616430 O\n0.044012 0.759315 0.558048 O\n0.351925 0.556589 0.250879 O\n0.326485 0.688421 0.872506 O\n",
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"volume_molar": 7.593033196778569,
"formula_full": "Sn6 H16 C4 N2 O14",
"formula_reduced": "Sn3H8C2NO7",
"formula_anonymous": "AB2C3D7E8",
"energy": -237.52833111,
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{
"id": "mp-1078318",
"created_at": "2022-09-04T14:47:20.517916Z",
"structure_string": "Mn4 Sb8 O24\n1.0\n-2.641491 4.575201 -4.750599\n-5.282995 -0.000008 4.750598\n-0.000013 9.150362 4.750567\nMn Sb O\n4 8 24\ndirect\n0.000000 0.500003 0.499996 Mn\n0.500000 0.750003 0.749996 Mn\n0.000000 0.000003 0.999996 Mn\n0.500000 0.250003 0.249996 Mn\n0.416667 0.791665 0.125001 Sb\n0.916667 0.041665 0.375001 Sb\n0.416667 0.291665 0.625001 Sb\n0.916667 0.541665 0.875001 Sb\n0.583333 0.708333 0.375000 Sb\n0.083333 0.958333 0.625000 Sb\n0.583333 0.208333 0.875000 Sb\n0.083333 0.458333 0.125000 Sb\n0.314016 0.700884 0.342994 O\n0.814016 0.950884 0.592994 O\n0.314016 0.200884 0.842994 O\n0.814016 0.450884 0.092994 O\n0.135067 0.753520 0.111413 O\n0.635067 0.003520 0.361413 O\n0.135067 0.253520 0.611413 O\n0.635067 0.503520 0.861413 O\n0.456122 0.092992 0.092993 O\n0.956122 0.342992 0.342993 O\n0.456122 0.592992 0.592993 O\n0.956122 0.842992 0.842993 O\n0.685985 0.799117 0.157006 O\n0.185985 0.049117 0.407006 O\n0.685985 0.299117 0.657006 O\n0.185985 0.549117 0.907006 O\n0.364932 0.496480 0.138588 O\n0.864932 0.746480 0.388588 O\n0.364932 0.996480 0.638588 O\n0.864932 0.246480 0.888588 O\n0.543878 0.407007 0.407008 O\n0.043878 0.657007 0.657008 O\n0.543878 0.907007 0.907008 O\n0.043878 0.157007 0.157008 O\n",
"nsites": 36,
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"elements": [
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"density": 5.704397990336875,
"density_atomic": 0.07838020153294811,
"volume": 459.29966108682356,
"volume_molar": 7.683242250236516,
"formula_full": "Mn4 Sb8 O24",
"formula_reduced": "Mn(SbO3)2",
"formula_anonymous": "AB2C6",
"energy": -259.17725839,
"energy_per_atom": -7.199368288611112,
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"updated_at": "2021-11-28T01:38:08.160000Z",
"spacegroup": 162
},
{
"id": "mp-1209780",
"created_at": "2022-09-04T14:47:20.734441Z",
"structure_string": "Pu8 Co2\n1.0\n0.000000 5.037941 5.037941\n5.037941 0.000000 5.037941\n5.037941 5.037941 0.000000\nPu Co\n8 2\ndirect\n0.389958 0.389958 0.389958 Pu\n0.389958 0.389958 0.830125 Pu\n0.389958 0.830125 0.389958 Pu\n0.860042 0.860042 0.419875 Pu\n0.860042 0.860042 0.860042 Pu\n0.830125 0.389958 0.389958 Pu\n0.860042 0.419875 0.860042 Pu\n0.419875 0.860042 0.860042 Pu\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Co-Pu",
"density": 13.440090190755386,
"density_atomic": 0.039103062581635845,
"volume": 255.73444481804725,
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"formula_full": "Pu8 Co2",
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"formula_anonymous": "AB4",
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"updated_at": "2021-11-28T01:38:07.892000Z",
"spacegroup": 227
},
{
"id": "mp-780474",
"created_at": "2022-09-04T14:47:20.529900Z",
"structure_string": "Li6 Mn2 Fe4 B6 O18\n1.0\n6.284343 0.000000 0.000000\n0.000000 8.260382 0.000000\n0.000000 4.123525 7.158031\nLi Mn Fe B O\n6 2 4 6 18\ndirect\n0.748811 0.698764 0.016209 Li\n0.251189 0.698764 0.016209 Li\n0.749932 0.285190 0.698545 Li\n0.250068 0.285190 0.698545 Li\n0.250477 0.015100 0.286278 Li\n0.749523 0.015100 0.286278 Li\n0.000000 0.988047 0.640081 Mn\n0.000000 0.371511 0.987976 Mn\n0.500000 0.993751 0.639442 Fe\n0.500000 0.367395 0.993140 Fe\n0.000000 0.641207 0.366134 Fe\n0.500000 0.639802 0.367472 Fe\n0.000000 0.999115 0.003036 B\n0.500000 0.999762 0.999667 B\n0.746494 0.334784 0.332882 B\n0.253506 0.334784 0.332882 B\n0.746538 0.665911 0.665905 B\n0.253462 0.665911 0.665905 B\n0.500000 0.806552 0.085694 O\n0.000000 0.805173 0.084044 O\n0.749838 0.441914 0.419694 O\n0.250162 0.441914 0.419694 O\n0.000000 0.111183 0.809894 O\n0.500000 0.107355 0.805692 O\n0.745870 0.420950 0.139964 O\n0.254130 0.420950 0.139964 O\n0.746538 0.141547 0.439791 O\n0.253462 0.141547 0.439791 O\n0.745919 0.779495 0.745701 O\n0.254081 0.779495 0.745701 O\n0.000000 0.078810 0.116295 O\n0.500000 0.086495 0.106940 O\n0.748954 0.745130 0.472714 O\n0.251046 0.745130 0.472714 O\n0.253435 0.473136 0.779564 O\n0.746565 0.473136 0.779564 O\n",
"nsites": 36,
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"elements": [
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],
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"formula_full": "Li6 Mn2 Fe4 B6 O18",
"formula_reduced": "Li3MnFe2(BO3)3",
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"energy": -278.71447836,
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"spacegroup": 6
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{
"id": "mp-1064228",
"created_at": "2022-09-04T14:47:20.546565Z",
"structure_string": "Ti2 Al1 Co1\n1.0\n0.000000 3.067847 3.067847\n3.067847 0.000000 3.067847\n3.067847 3.067847 0.000000\nTi Al Co\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Co\n",
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"formula_full": "Ti2 Al1 Co1",
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{
"id": "mp-1188914",
"created_at": "2022-09-04T14:47:20.551956Z",
"structure_string": "Pb6 Cl9 O3\n1.0\n5.782312 -10.015259 0.000000\n5.782312 10.015259 0.000000\n0.000000 0.000000 3.912987\nPb Cl O\n6 9 3\ndirect\n0.604802 0.060331 0.500000 Pb\n0.939669 0.544471 0.500000 Pb\n0.455529 0.395198 0.500000 Pb\n0.166763 0.887046 0.000000 Pb\n0.112954 0.279717 0.000000 Pb\n0.720283 0.833237 0.000000 Pb\n0.861073 0.056966 0.500000 Cl\n0.943034 0.804107 0.500000 Cl\n0.195893 0.138927 0.500000 Cl\n0.831207 0.307997 0.000000 Cl\n0.692003 0.523210 0.000000 Cl\n0.476790 0.168793 0.000000 Cl\n0.321839 0.848340 0.500000 Cl\n0.151660 0.473499 0.500000 Cl\n0.526501 0.678161 0.500000 Cl\n0.603522 0.954832 0.000000 O\n0.045168 0.648690 0.000000 O\n0.351310 0.396478 0.000000 O\n",
"nsites": 18,
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"elements": [
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"density": 5.899933203432487,
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"volume": 453.2127373953117,
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"formula_full": "Pb6 Cl9 O3",
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{
"id": "mp-690567",
"created_at": "2022-09-04T14:47:20.559278Z",
"structure_string": "Ba2 La2 Mn2 Ru2 O12\n1.0\n5.777297 0.000000 0.000000\n0.000000 5.781976 0.000000\n0.000000 5.691950 8.111419\nBa La Mn Ru O\n2 2 2 2 12\ndirect\n0.748539 0.250559 0.249102 Ba\n0.251461 0.250559 0.749102 Ba\n0.239200 0.732705 0.249140 La\n0.760800 0.732705 0.749140 La\n0.252575 0.998433 0.497043 Mn\n0.747425 0.998433 0.997043 Mn\n0.250446 0.501598 0.999019 Ru\n0.749554 0.501598 0.499019 Ru\n0.240391 0.787184 0.759581 O\n0.980590 0.712347 0.541660 O\n0.992043 0.312495 0.962667 O\n0.007957 0.312495 0.462667 O\n0.019410 0.712347 0.041660 O\n0.759609 0.787184 0.259581 O\n0.748992 0.163707 0.739024 O\n0.513924 0.324316 0.959130 O\n0.526200 0.716656 0.543634 O\n0.473800 0.716656 0.043634 O\n0.486076 0.324316 0.459130 O\n0.251008 0.163707 0.239024 O\n",
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"formula_full": "Ba2 La2 Mn2 Ru2 O12",
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"spacegroup": 7
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{
"id": "mp-754689",
"created_at": "2022-09-04T14:47:20.539515Z",
"structure_string": "Gd1 Al2 Ge2\n1.0\n2.138709 -3.704353 0.000000\n2.138709 3.704353 0.000000\n0.000000 0.000000 6.673976\nGd Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.666667 0.333333 0.356515 Al\n0.333333 0.666667 0.643485 Al\n0.666667 0.333333 0.739950 Ge\n0.333333 0.666667 0.260050 Ge\n",
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{
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},
{
"id": "mp-1175716",
"created_at": "2022-09-04T14:47:20.563833Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.897419 9.717914 0.000000\n-2.897419 9.717914 0.000000\n0.000000 0.799055 5.101642\nLi Mn Co O\n9 2 5 16\ndirect\n0.251504 0.503302 0.250396 Li\n0.378495 0.122685 0.496953 Li\n0.496698 0.748496 0.749604 Li\n0.622483 0.377517 0.000000 Li\n0.751718 0.004175 0.253188 Li\n0.877315 0.621505 0.503047 Li\n0.995825 0.248282 0.746812 Li\n0.121128 0.878872 0.000000 Li\n0.872375 0.127625 0.500000 Li\n0.003755 0.749718 0.751952 Mn\n0.250282 0.996245 0.248048 Mn\n0.126823 0.372028 0.003124 Co\n0.373102 0.626898 0.500000 Co\n0.507842 0.250692 0.741798 Co\n0.627972 0.873177 0.996876 Co\n0.749308 0.492158 0.258202 Co\n0.293705 0.570399 0.879069 O\n0.433906 0.179849 0.110844 O\n0.558027 0.809716 0.351426 O\n0.665746 0.454620 0.598666 O\n0.808841 0.052597 0.871102 O\n0.940828 0.689344 0.096461 O\n0.071240 0.297099 0.362931 O\n0.201622 0.926915 0.580831 O\n0.190284 0.441973 0.648574 O\n0.310656 0.059172 0.903539 O\n0.429601 0.706295 0.120931 O\n0.545380 0.334254 0.401334 O\n0.702901 0.928760 0.637069 O\n0.820151 0.566094 0.889156 O\n0.947403 0.191159 0.128898 O\n0.073085 0.798378 0.419169 O\n",
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],
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"density": 4.178918916433478,
"density_atomic": 0.11138472787724567,
"volume": 287.2925275291457,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:38:07.677000Z",
"spacegroup": 5
},
{
"id": "mp-1032499",
"created_at": "2022-09-04T14:47:20.590918Z",
"structure_string": "Mg6 V1 Fe1 O8\n1.0\n8.541357 0.000000 0.000000\n0.000000 4.321017 0.000000\n0.000000 0.000000 4.321017\nMg V Fe O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248721 0.000000 0.500000 Mg\n0.751279 0.000000 0.500000 Mg\n0.248721 0.500000 0.000000 Mg\n0.751279 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.000000 Fe\n0.246687 0.000000 0.000000 O\n0.753313 0.000000 0.000000 O\n0.250776 0.500000 0.500000 O\n0.749224 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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"chemical_system": "Fe-Mg-O-V",
"density": 3.9630760617038248,
"density_atomic": 0.10032776982700019,
"volume": 159.47728159002776,
"volume_molar": 6.002466485983148,
"formula_full": "Mg6 V1 Fe1 O8",
"formula_reduced": "Mg6VFeO8",
"formula_anonymous": "ABC6D8",
"energy": -110.11593982,
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"updated_at": "2021-11-28T01:38:03.135000Z",
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}
]
}