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{
"id": "mp-1215656",
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{
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{
"id": "mp-1096589",
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{
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"structure_string": "Sr4 Ca4 Co8 O24\n1.0\n7.659349 0.000000 0.000000\n0.000000 7.659349 0.000000\n0.000000 0.000000 7.657479\nSr Ca Co O\n4 4 8 24\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.749988 0.250012 0.750714 Co\n0.250012 0.250012 0.750714 Co\n0.749988 0.250012 0.249286 Co\n0.250012 0.250012 0.249286 Co\n0.749988 0.749988 0.750714 Co\n0.250012 0.749988 0.750714 Co\n0.749988 0.749988 0.249286 Co\n0.250012 0.749988 0.249286 Co\n0.749989 0.000000 0.752795 O\n0.250011 0.000000 0.752795 O\n0.749989 0.000000 0.247205 O\n0.250011 0.000000 0.247205 O\n0.749972 0.500000 0.750095 O\n0.250028 0.500000 0.750095 O\n0.749972 0.500000 0.249905 O\n0.250028 0.500000 0.249905 O\n0.748630 0.251370 0.500000 O\n0.251370 0.251370 0.500000 O\n0.751328 0.248672 0.000000 O\n0.248672 0.248672 0.000000 O\n0.748630 0.748630 0.500000 O\n0.251370 0.748630 0.500000 O\n0.751328 0.751328 0.000000 O\n0.248672 0.751328 0.000000 O\n0.500000 0.250028 0.750095 O\n0.000000 0.250011 0.752795 O\n0.500000 0.250028 0.249905 O\n0.000000 0.250011 0.247205 O\n0.500000 0.749972 0.750095 O\n0.000000 0.749989 0.752795 O\n0.500000 0.749972 0.249905 O\n0.000000 0.749989 0.247205 O\n",
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{
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"created_at": "2022-09-04T14:43:21.978651Z",
"structure_string": "Mn1 Al1 Rh2\n1.0\n3.030145 0.000000 0.000000\n0.000000 3.030145 0.000000\n0.000000 0.000000 6.085951\nMn Al Rh\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.242072 Rh\n0.500000 0.500000 0.757928 Rh\n",
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},
{
"id": "mp-570702",
"created_at": "2022-09-04T14:43:21.998455Z",
"structure_string": "Sm2 Cu4 Sn5\n1.0\n-2.212181 2.212181 12.515537\n2.212181 -2.212181 12.515537\n2.212181 2.212181 -12.515537\nSm Cu Sn\n2 4 5\ndirect\n0.003977 0.003977 0.000000 Sm\n0.684223 0.684223 0.000000 Sm\n0.550034 0.550034 0.000000 Cu\n0.592722 0.092722 0.500000 Cu\n0.455736 0.455736 0.000000 Cu\n0.092722 0.592722 0.500000 Cu\n0.780907 0.280907 0.500000 Sn\n0.280907 0.780907 0.500000 Sn\n0.397049 0.897049 0.500000 Sn\n0.897049 0.397049 0.500000 Sn\n0.151673 0.151673 0.000000 Sn\n",
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"volume": 244.99137528843616,
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"formula_full": "Sm2 Cu4 Sn5",
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{
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"structure_string": "Hf20 Si12 B1\n1.0\n-0.002055 -0.003560 -5.536459\n-3.954230 -6.848926 -0.005820\n-11.859691 6.847195 0.000000\nHf Si B\n20 12 1\ndirect\n0.500000 0.999996 0.334536 Hf\n0.500000 0.499991 0.832548 Hf\n0.500000 0.499991 0.167452 Hf\n0.500000 0.999996 0.665464 Hf\n0.000003 0.500008 0.164846 Hf\n0.999998 0.000002 0.667237 Hf\n0.999998 0.000002 0.332763 Hf\n0.000003 0.500008 0.835154 Hf\n0.755832 0.247665 0.000000 Hf\n0.750594 0.751147 0.500000 Hf\n0.749547 0.375232 0.374238 Hf\n0.755649 0.875573 0.875408 Hf\n0.755649 0.875573 0.124592 Hf\n0.749547 0.375232 0.625762 Hf\n0.244162 0.752336 0.000000 Hf\n0.249402 0.248855 0.500000 Hf\n0.244353 0.124429 0.124593 Hf\n0.250451 0.624767 0.625760 Hf\n0.250451 0.624767 0.374240 Hf\n0.244353 0.124429 0.875407 Hf\n0.747850 0.606686 0.000000 Si\n0.752469 0.109790 0.500000 Si\n0.750878 0.197420 0.197281 Si\n0.749908 0.695843 0.695518 Si\n0.749908 0.695843 0.304482 Si\n0.750878 0.197420 0.802719 Si\n0.252142 0.393317 0.000000 Si\n0.247525 0.890210 0.500000 Si\n0.250098 0.304157 0.304482 Si\n0.249128 0.802578 0.802721 Si\n0.249128 0.802578 0.197279 Si\n0.250098 0.304157 0.695518 Si\n0.999999 0.000002 0.000000 B\n",
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{
"id": "mp-761193",
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"structure_string": "Li2 Cu8 P6 O24\n1.0\n5.973259 6.262362 -0.119057\n-5.973259 6.262362 0.119057\n-2.843522 0.000000 5.719400\nLi Cu P O\n2 8 6 24\ndirect\n0.023664 0.024075 0.749235 Li\n0.975925 0.976336 0.249235 Li\n0.061621 0.621933 0.638232 Cu\n0.378067 0.938379 0.138232 Cu\n0.750500 0.750160 0.752665 Cu\n0.498575 0.504502 0.505026 Cu\n0.249840 0.249500 0.252665 Cu\n0.495498 0.501425 0.005026 Cu\n0.620824 0.065676 0.858625 Cu\n0.934324 0.379176 0.358625 Cu\n0.336392 0.873155 0.639319 P\n0.126845 0.663608 0.139319 P\n0.294891 0.297509 0.751214 P\n0.702491 0.705109 0.251214 P\n0.871829 0.338570 0.861449 P\n0.661430 0.128171 0.361449 P\n0.395818 0.961877 0.820554 O\n0.155054 0.846679 0.605464 O\n0.038123 0.604182 0.320554 O\n0.153321 0.844946 0.105464 O\n0.662879 0.003265 0.600008 O\n0.461248 0.711304 0.720020 O\n0.278786 0.472785 0.775778 O\n0.996735 0.337121 0.100008 O\n0.266224 0.179791 0.972693 O\n0.179600 0.267485 0.529773 O\n0.288696 0.538752 0.220020 O\n0.527215 0.721214 0.275778 O\n0.470918 0.285868 0.729308 O\n0.712742 0.465949 0.784625 O\n0.820209 0.733776 0.472693 O\n0.732515 0.820400 0.029773 O\n0.003748 0.663311 0.900922 O\n0.714132 0.529082 0.229308 O\n0.534051 0.287258 0.284625 O\n0.336689 0.996252 0.400922 O\n0.842377 0.157961 0.895601 O\n0.959195 0.394968 0.678711 O\n0.842039 0.157623 0.395601 O\n0.605032 0.040805 0.178711 O\n",
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"formula_full": "Li2 Cu8 P6 O24",
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{
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{
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"structure_string": "Ba2 Nb4 Fe8 O24\n1.0\n-5.067924 5.067924 4.472733\n5.067924 -5.067924 4.472733\n5.067924 5.067924 -4.472733\nBa Nb Fe O\n2 4 8 24\ndirect\n0.784487 0.784487 0.000000 Ba\n0.215513 0.215513 0.000000 Ba\n0.841649 0.357625 0.199274 Nb\n0.158351 0.642375 0.800726 Nb\n0.357625 0.158351 0.515977 Nb\n0.642375 0.841649 0.484023 Nb\n0.495001 0.013214 0.174936 Fe\n0.838277 0.320065 0.825064 Fe\n0.013214 0.838277 0.518213 Fe\n0.320065 0.495001 0.481787 Fe\n0.504999 0.986786 0.825064 Fe\n0.161723 0.679935 0.174936 Fe\n0.986786 0.161723 0.481787 Fe\n0.679935 0.504999 0.518213 Fe\n0.799930 0.150650 0.950581 O\n0.200070 0.849350 0.049419 O\n0.150650 0.200070 0.350720 O\n0.849350 0.799930 0.649280 O\n0.468446 0.823438 0.958185 O\n0.865254 0.510262 0.041815 O\n0.823438 0.865254 0.354992 O\n0.510262 0.468446 0.645008 O\n0.531554 0.176562 0.041815 O\n0.134746 0.489738 0.958185 O\n0.176562 0.134746 0.645008 O\n0.489738 0.531554 0.354992 O\n0.838921 0.547831 0.386752 O\n0.161079 0.452169 0.613248 O\n0.547831 0.161079 0.708909 O\n0.452169 0.838921 0.291091 O\n0.499960 0.208179 0.370609 O\n0.837570 0.129351 0.629391 O\n0.208179 0.837570 0.708219 O\n0.129351 0.499960 0.291781 O\n0.500040 0.791821 0.629391 O\n0.162430 0.870649 0.370609 O\n0.791821 0.162430 0.291781 O\n0.870649 0.500040 0.708219 O\n",
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{
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"structure_string": "Ca1 Eu1 H6 Ru1\n1.0\n0.000000 3.694933 3.694933\n3.694933 0.000000 3.694933\n3.694933 3.694933 0.000000\nCa Eu H Ru\n1 1 6 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.766615 0.766615 0.233385 H\n0.233385 0.766615 0.233385 H\n0.766615 0.233385 0.233385 H\n0.233385 0.233385 0.766615 H\n0.766615 0.233385 0.766615 H\n0.233385 0.766615 0.766615 H\n0.000000 0.000000 0.000000 Ru\n",
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"nelements": 4,
"elements": [
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"Eu",
"H",
"Ru"
],
"chemical_system": "Ca-Eu-H-Ru",
"density": 4.923822634641273,
"density_atomic": 0.08920574210477654,
"volume": 100.89036633347051,
"volume_molar": 6.750844304312494,
"formula_full": "Ca1 Eu1 H6 Ru1",
"formula_reduced": "CaEuH6Ru",
"formula_anonymous": "ABCD6",
"energy": -48.22872265,
"energy_per_atom": -5.358746961111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.15472265,
"band_gap": 0.2073,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0003797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.169000Z",
"spacegroup": 216
},
{
"id": "mp-1193511",
"created_at": "2022-09-04T14:43:22.012683Z",
"structure_string": "Hf2 P4 O20\n1.0\n6.636483 0.000000 0.000000\n0.000000 5.404037 0.000000\n0.000000 1.941336 12.172041\nHf P O\n2 4 20\ndirect\n0.260941 0.807288 0.869929 Hf\n0.760941 0.192712 0.130071 Hf\n0.262007 0.244218 0.057331 P\n0.762007 0.755782 0.942669 P\n0.314639 0.365354 0.682454 P\n0.814639 0.634646 0.317546 P\n0.260970 0.062281 0.972668 O\n0.760970 0.937719 0.027332 O\n0.451525 0.197659 0.130031 O\n0.951525 0.802341 0.869969 O\n0.072533 0.200574 0.130174 O\n0.572533 0.799426 0.869826 O\n0.263093 0.515764 0.995867 O\n0.763094 0.484236 0.004133 O\n0.272153 0.095308 0.732880 O\n0.772153 0.904692 0.267120 O\n0.263068 0.551469 0.758531 O\n0.763068 0.448531 0.241469 O\n0.540185 0.382035 0.643759 O\n0.040185 0.617965 0.356241 O\n0.199962 0.450260 0.571782 O\n0.699962 0.549740 0.428218 O\n0.225673 0.286763 0.363682 O\n0.725673 0.713237 0.636318 O\n0.035250 0.190418 0.489870 O\n0.535250 0.809582 0.510130 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Hf-O-P",
"density": 3.046405048996981,
"density_atomic": 0.05955985630738403,
"volume": 436.53564014352077,
"volume_molar": 10.111073352696112,
"formula_full": "Hf2 P4 O20",
"formula_reduced": "Hf(PO5)2",
"formula_anonymous": "AB2C10",
"energy": -193.36702439,
"energy_per_atom": -7.437193245769231,
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"updated_at": "2021-11-28T01:36:08.497000Z",
"spacegroup": 4
}
]
}