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{
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{
"id": "mp-865386",
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"structure_string": "Gd2 Ga6\n1.0\n3.158668 -5.470974 0.000000\n3.158668 5.470974 0.000000\n0.000000 0.000000 4.592810\nGd Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Gd\n0.666667 0.333333 0.250000 Gd\n0.147402 0.294804 0.250000 Ga\n0.705196 0.852598 0.250000 Ga\n0.147402 0.852598 0.250000 Ga\n0.852598 0.705196 0.750000 Ga\n0.294804 0.147402 0.750000 Ga\n0.852598 0.147402 0.750000 Ga\n",
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{
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"structure_string": "Gd2 Cr2 O8\n1.0\n-3.649855 3.649855 3.173327\n3.649855 -3.649855 3.173327\n3.649855 3.649855 -3.173327\nGd Cr O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Gd\n0.750000 0.250000 0.500000 Gd\n0.250000 0.750000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.828269 0.011275 0.183005 O\n0.895264 0.578269 0.316995 O\n0.261275 0.578269 0.683005 O\n0.828269 0.645264 0.816995 O\n0.354736 0.171731 0.183005 O\n0.421731 0.738725 0.316995 O\n0.421731 0.104736 0.683005 O\n0.988725 0.171731 0.816995 O\n",
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"formula_full": "Gd2 Cr2 O8",
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"formula_anonymous": "ABC4",
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},
{
"id": "mp-1221486",
"created_at": "2022-09-04T14:40:38.900593Z",
"structure_string": "Mn5 In3 O12\n1.0\n5.210630 0.000000 0.000000\n0.047849 5.403905 0.000000\n0.251408 0.041776 7.934848\nMn In O\n5 3 12\ndirect\n0.997526 0.499522 0.996543 Mn\n0.502294 0.999917 0.502785 Mn\n0.999579 0.500935 0.504424 Mn\n0.500860 0.001128 0.995232 Mn\n0.518063 0.447360 0.763710 Mn\n0.021520 0.060382 0.261862 In\n0.477681 0.558677 0.234783 In\n0.980685 0.942351 0.738999 In\n0.802802 0.191449 0.920138 O\n0.302328 0.300138 0.417364 O\n0.200882 0.804615 0.081983 O\n0.696268 0.700839 0.584871 O\n0.126650 0.565117 0.767085 O\n0.628051 0.935256 0.268148 O\n0.871780 0.437177 0.232772 O\n0.373405 0.068357 0.732327 O\n0.304756 0.301651 0.058065 O\n0.813965 0.191405 0.550749 O\n0.685932 0.691349 0.944634 O\n0.194970 0.802377 0.443527 O\n",
"nsites": 20,
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"elements": [
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"density": 6.028465364103497,
"density_atomic": 0.08951451082377083,
"volume": 223.4274623851147,
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"formula_full": "Mn5 In3 O12",
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"updated_at": "2021-11-28T01:35:05.177000Z",
"spacegroup": 1
},
{
"id": "mp-780854",
"created_at": "2022-09-04T14:40:35.669375Z",
"structure_string": "Fe8 O14 F2\n1.0\n4.642435 0.000000 0.000000\n0.000000 6.004700 0.000000\n0.000000 2.984938 9.267037\nFe O F\n8 14 2\ndirect\n0.518452 0.321199 0.620434 Fe\n0.473696 0.068575 0.117626 Fe\n0.498296 0.558989 0.129551 Fe\n0.512154 0.808764 0.618421 Fe\n0.973696 0.931425 0.882374 Fe\n0.018452 0.678801 0.379566 Fe\n0.998296 0.441011 0.870449 Fe\n0.012154 0.191236 0.381579 Fe\n0.213423 0.383809 0.478194 O\n0.197606 0.891276 0.469698 O\n0.175245 0.141275 0.965568 O\n0.179380 0.639982 0.970297 O\n0.305594 0.263833 0.221062 O\n0.317528 0.515922 0.717901 O\n0.303886 0.765995 0.222600 O\n0.679380 0.360018 0.029703 O\n0.675245 0.858725 0.034432 O\n0.713423 0.616191 0.521806 O\n0.697606 0.108724 0.530302 O\n0.805594 0.736167 0.778938 O\n0.817528 0.484078 0.282099 O\n0.803886 0.234005 0.777400 O\n0.304739 0.010669 0.724165 F\n0.804739 0.989331 0.275835 F\n",
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"elements": [
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"volume": 258.3319030900709,
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"formula_full": "Fe8 O14 F2",
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"energy": -175.85626379,
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"spacegroup": 4
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{
"id": "mp-1200149",
"created_at": "2022-09-04T14:40:35.620808Z",
"structure_string": "Li4 Fe8 P16 O56\n1.0\n8.249739 0.000000 0.000000\n0.000000 9.156966 0.000000\n0.000000 0.000000 13.398750\nLi Fe P O\n4 8 16 56\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.353779 0.982968 0.096455 Fe\n0.146221 0.982968 0.403545 Fe\n0.646221 0.517032 0.596455 Fe\n0.853779 0.517032 0.903545 Fe\n0.646221 0.017032 0.903545 Fe\n0.853779 0.017032 0.596455 Fe\n0.353779 0.482968 0.403545 Fe\n0.146221 0.482968 0.096455 Fe\n0.050737 0.176585 0.200879 P\n0.449263 0.176585 0.299121 P\n0.949263 0.323415 0.700879 P\n0.550737 0.323415 0.799121 P\n0.949263 0.823415 0.799121 P\n0.550737 0.823415 0.700879 P\n0.050737 0.676585 0.299121 P\n0.449263 0.676585 0.200879 P\n0.708113 0.769639 0.066802 P\n0.791887 0.769639 0.433198 P\n0.291887 0.730361 0.566802 P\n0.208113 0.730361 0.933198 P\n0.291887 0.230361 0.933198 P\n0.208113 0.230361 0.566802 P\n0.708113 0.269639 0.433198 P\n0.791887 0.269639 0.066802 P\n0.129169 0.068002 0.127429 O\n0.370831 0.068002 0.372571 O\n0.870831 0.431998 0.627429 O\n0.629169 0.431998 0.872571 O\n0.870831 0.931998 0.872571 O\n0.629169 0.931998 0.627429 O\n0.129169 0.568002 0.372571 O\n0.370831 0.568002 0.127429 O\n0.864253 0.199659 0.168065 O\n0.635747 0.199659 0.331935 O\n0.135747 0.300341 0.668065 O\n0.364253 0.300341 0.831935 O\n0.135747 0.800341 0.831935 O\n0.364253 0.800341 0.668065 O\n0.864253 0.699659 0.331935 O\n0.635747 0.699659 0.168065 O\n0.044477 0.120102 0.307689 O\n0.455523 0.120102 0.192311 O\n0.955523 0.379898 0.807689 O\n0.544477 0.379898 0.692311 O\n0.955523 0.879898 0.692311 O\n0.544477 0.879898 0.807689 O\n0.044477 0.620102 0.192311 O\n0.455523 0.620102 0.307689 O\n0.126139 0.327730 0.191024 O\n0.373861 0.327730 0.308976 O\n0.873861 0.172270 0.691024 O\n0.626139 0.172270 0.808976 O\n0.873861 0.672270 0.808976 O\n0.626139 0.672270 0.691024 O\n0.126139 0.827730 0.308976 O\n0.373861 0.827730 0.191024 O\n0.867489 0.843179 0.087617 O\n0.632511 0.843179 0.412383 O\n0.132511 0.656821 0.587617 O\n0.367489 0.656821 0.912383 O\n0.132511 0.156821 0.912383 O\n0.367489 0.156821 0.587617 O\n0.867489 0.343179 0.412383 O\n0.632511 0.343179 0.087617 O\n0.583004 0.886728 0.028286 O\n0.916996 0.886728 0.471714 O\n0.416996 0.613272 0.528286 O\n0.083004 0.613272 0.971714 O\n0.416996 0.113272 0.971714 O\n0.083004 0.113272 0.528286 O\n0.583004 0.386728 0.471714 O\n0.916996 0.386728 0.028286 O\n0.715240 0.638415 0.996020 O\n0.784760 0.638415 0.503980 O\n0.284760 0.861585 0.496020 O\n0.215240 0.861585 0.003980 O\n0.284760 0.361585 0.003980 O\n0.215240 0.361585 0.496020 O\n0.715240 0.138415 0.503980 O\n0.784760 0.138415 0.996020 O\n",
"nsites": 84,
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"elements": [
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"Fe",
"P",
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],
"chemical_system": "Fe-Li-O-P",
"density": 3.061407006387891,
"density_atomic": 0.08298950833522904,
"volume": 1012.1761375026969,
"volume_molar": 7.256508540421852,
"formula_full": "Li4 Fe8 P16 O56",
"formula_reduced": "LiFe2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -636.46392942,
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"spacegroup": 56
},
{
"id": "mp-864936",
"created_at": "2022-09-04T14:40:35.624834Z",
"structure_string": "Mn1 Ge1 Ru2\n1.0\n0.000000 3.006413 3.006413\n3.006413 0.000000 3.006413\n3.006413 3.006413 0.000000\nMn Ge Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
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"formula_full": "Mn1 Ge1 Ru2",
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"updated_at": "2021-11-28T01:35:03.207000Z",
"spacegroup": 225
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{
"id": "mp-1193469",
"created_at": "2022-09-04T14:40:36.299540Z",
"structure_string": "Ce2 Co18 Si8\n1.0\n-3.866102 3.866102 5.729258\n3.866102 -3.866102 5.729258\n3.866102 3.866102 -5.729258\nCe Co Si\n2 18 8\ndirect\n0.750000 0.750000 0.000000 Ce\n0.250000 0.250000 0.000000 Ce\n0.069303 0.199791 0.269094 Co\n0.930697 0.800209 0.730906 Co\n0.569303 0.300209 0.869512 Co\n0.430697 0.699791 0.130488 Co\n0.800209 0.069303 0.869512 Co\n0.199791 0.930697 0.130488 Co\n0.699791 0.569303 0.269094 Co\n0.300209 0.430697 0.730906 Co\n0.448904 0.948904 0.759250 Co\n0.189654 0.689654 0.240750 Co\n0.948904 0.189654 0.500000 Co\n0.689654 0.448904 0.500000 Co\n0.551096 0.051096 0.240750 Co\n0.810346 0.310346 0.759250 Co\n0.051096 0.810346 0.500000 Co\n0.310346 0.551096 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.048648 0.548648 0.839296 Si\n0.709352 0.209352 0.160704 Si\n0.548648 0.709352 0.500000 Si\n0.209352 0.048648 0.500000 Si\n0.951352 0.451352 0.160704 Si\n0.290648 0.790648 0.839296 Si\n0.451352 0.290648 0.500000 Si\n0.790648 0.951352 0.500000 Si\n",
"nsites": 28,
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"elements": [
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],
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"density": 7.590255749392738,
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"volume": 342.53502599914606,
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"formula_full": "Ce2 Co18 Si8",
"formula_reduced": "CeCo9Si4",
"formula_anonymous": "AB4C9",
"energy": -196.27574803,
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"updated_at": "2021-11-28T01:35:06.219000Z",
"spacegroup": 140
},
{
"id": "mp-1235163",
"created_at": "2022-09-04T14:40:34.324866Z",
"structure_string": "Li1 Mn2 P4 O14\n1.0\n5.202686 0.120458 -0.309777\n-1.673101 6.057565 -0.117019\n-1.424805 -3.758067 8.889056\nLi Mn P O\n1 2 4 14\ndirect\n0.354786 0.242148 0.808283 Li\n0.104239 0.586030 0.346583 Mn\n0.905864 0.400108 0.636177 Mn\n0.256567 0.133279 0.373384 P\n0.587856 0.705888 0.852560 P\n0.416020 0.290416 0.144087 P\n0.747466 0.846074 0.609366 P\n0.069266 0.886852 0.348834 O\n0.095905 0.314092 0.408773 O\n0.274771 0.546309 0.782898 O\n0.219502 0.436981 0.157472 O\n0.369501 0.144048 0.974385 O\n0.493025 0.755594 0.469765 O\n0.641930 0.865628 0.754194 O\n0.321373 0.097921 0.216504 O\n0.529274 0.228194 0.506338 O\n0.672196 0.882147 0.019210 O\n0.747775 0.528293 0.824563 O\n0.716308 0.446479 0.242323 O\n0.931522 0.684910 0.592387 O\n0.944854 0.103609 0.654136 O\n",
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],
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"density_atomic": 0.07635080411709723,
"volume": 275.0462191307488,
"volume_molar": 7.887462129100831,
"formula_full": "Li1 Mn2 P4 O14",
"formula_reduced": "LiMn2(P2O7)2",
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{
"id": "mp-1210843",
"created_at": "2022-09-04T14:40:38.906473Z",
"structure_string": "Mn4 H16 N4 F12\n1.0\n6.017286 0.000000 0.000000\n0.000000 6.038835 0.000000\n0.000000 0.000000 8.720596\nMn H N F\n4 16 4 12\ndirect\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.071345 0.422573 0.653091 H\n0.928655 0.577427 0.346909 H\n0.428655 0.922573 0.346909 H\n0.928655 0.577427 0.153091 H\n0.571345 0.077427 0.653091 H\n0.071345 0.422573 0.846909 H\n0.571345 0.077427 0.846909 H\n0.428655 0.922573 0.153091 H\n0.331856 0.020948 0.750000 H\n0.668144 0.979052 0.250000 H\n0.168144 0.520948 0.250000 H\n0.831856 0.479052 0.750000 H\n0.035785 0.665414 0.750000 H\n0.964215 0.334586 0.250000 H\n0.464215 0.165414 0.250000 H\n0.535785 0.834586 0.750000 H\n0.502626 0.003198 0.750000 N\n0.497374 0.996802 0.250000 N\n0.997374 0.503198 0.250000 N\n0.002626 0.496802 0.750000 N\n0.524116 0.525224 0.750000 F\n0.475884 0.474776 0.250000 F\n0.975884 0.025224 0.250000 F\n0.024116 0.974776 0.750000 F\n0.224348 0.276331 0.512698 F\n0.775652 0.723669 0.487302 F\n0.275652 0.776331 0.487302 F\n0.775652 0.723669 0.012698 F\n0.724348 0.223669 0.512698 F\n0.224348 0.276331 0.987302 F\n0.724348 0.223669 0.987302 F\n0.275652 0.776331 0.012698 F\n",
"nsites": 36,
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"density": 2.724318956369483,
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"volume": 316.8837615605751,
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"formula_full": "Mn4 H16 N4 F12",
"formula_reduced": "MnH4NF3",
"formula_anonymous": "ABC3D4",
"energy": -207.97679327,
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