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{
"id": "mp-1225171",
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"structure_string": "Mn8 Al12 Fe4 P12 O84\n1.0\n0.000000 0.011005 -6.977114\n15.539265 -0.005502 3.488557\n-0.000000 -13.036145 0.019922\nMn Al Fe P O\n8 12 4 12 84\ndirect\n0.459869 0.419736 0.750000 Mn\n0.126606 0.753214 0.750000 Mn\n0.291245 0.082490 0.750000 Mn\n0.960115 0.420228 0.750000 Mn\n0.624840 0.749680 0.750000 Mn\n0.206327 0.912654 0.250000 Mn\n0.875706 0.251411 0.250000 Mn\n0.540031 0.580064 0.250000 Mn\n0.002028 0.498488 0.502006 Al\n0.669533 0.833320 0.506474 Al\n0.338845 0.166582 0.507411 Al\n0.173112 0.835770 0.499798 Al\n0.839988 0.166958 0.492152 Al\n0.502827 0.499542 0.499078 Al\n0.996460 0.498488 0.997994 Al\n0.663788 0.833320 0.993526 Al\n0.327735 0.166582 0.992589 Al\n0.162659 0.835770 0.000202 Al\n0.826969 0.166958 0.007848 Al\n0.496714 0.499542 0.000922 Al\n0.709054 0.918107 0.250000 Fe\n0.375111 0.250221 0.250000 Fe\n0.042383 0.584766 0.250000 Fe\n0.791860 0.083720 0.750000 Fe\n0.712843 0.414974 0.169873 P\n0.374182 0.749220 0.168006 P\n0.035329 0.081716 0.169563 P\n0.963776 0.919063 0.828138 P\n0.621139 0.250870 0.829253 P\n0.290223 0.585538 0.830768 P\n0.795316 0.585538 0.669232 P\n0.455286 0.919063 0.671862 P\n0.129731 0.250870 0.670747 P\n0.875038 0.749220 0.331994 P\n0.546388 0.081716 0.330437 P\n0.202131 0.414974 0.330127 P\n0.100001 0.582645 0.892132 O\n0.774901 0.918248 0.889523 O\n0.438976 0.251030 0.894314 O\n0.186443 0.753484 0.106545 O\n0.850586 0.081435 0.105015 O\n0.526334 0.415587 0.106098 O\n0.698029 0.748609 0.402597 O\n0.364215 0.082249 0.398975 O\n0.022386 0.415609 0.396876 O\n0.616731 0.584398 0.599674 O\n0.276619 0.918472 0.603216 O\n0.944078 0.248173 0.602340 O\n0.550580 0.748609 0.097403 O\n0.218035 0.082249 0.101025 O\n0.893223 0.415609 0.103124 O\n0.467668 0.584398 0.900326 O\n0.141852 0.918472 0.896784 O\n0.804094 0.248173 0.897660 O\n0.982646 0.582645 0.607868 O\n0.643347 0.918248 0.610477 O\n0.312054 0.251030 0.605686 O\n0.067041 0.753484 0.393455 O\n0.730850 0.081435 0.394985 O\n0.389252 0.415587 0.393902 O\n0.836325 0.665098 0.265830 O\n0.502680 0.997793 0.264411 O\n0.158309 0.330478 0.261965 O\n0.835866 0.669324 0.735851 O\n0.494699 0.003553 0.739567 O\n0.164711 0.334391 0.737070 O\n0.669679 0.334391 0.762930 O\n0.333458 0.669324 0.764149 O\n0.008855 0.003553 0.760433 O\n0.995112 0.997793 0.235589 O\n0.672168 0.330478 0.238035 O\n0.328774 0.665098 0.234170 O\n0.739691 0.473551 0.476206 O\n0.410727 0.811564 0.475477 O\n0.079989 0.143475 0.476113 O\n0.932268 0.855091 0.530235 O\n0.602653 0.189974 0.521293 O\n0.264770 0.522905 0.526866 O\n0.758134 0.522905 0.973134 O\n0.422822 0.855091 0.969765 O\n0.087321 0.189974 0.978707 O\n0.900836 0.811564 0.024523 O\n0.563486 0.143475 0.023887 O\n0.233861 0.473551 0.023794 O\n0.755046 0.496310 0.242341 O\n0.422898 0.830233 0.240563 O\n0.078476 0.164083 0.241067 O\n0.924870 0.837470 0.756197 O\n0.580497 0.168514 0.757570 O\n0.252797 0.504183 0.758132 O\n0.751387 0.504183 0.741868 O\n0.412601 0.837470 0.743803 O\n0.088016 0.168514 0.742430 O\n0.907336 0.830233 0.259437 O\n0.585606 0.164083 0.258933 O\n0.241265 0.496310 0.257659 O\n0.026877 0.579960 0.101652 O\n0.695817 0.910557 0.101341 O\n0.365831 0.241809 0.102597 O\n0.112792 0.751484 0.896701 O\n0.789572 0.092002 0.897749 O\n0.462678 0.423046 0.885529 O\n0.619302 0.753710 0.616035 O\n0.296604 0.089786 0.622669 O\n0.946981 0.416196 0.604558 O\n0.534943 0.577119 0.385545 O\n0.195462 0.917341 0.395299 O\n0.874141 0.243874 0.377456 O\n0.634408 0.753710 0.883965 O\n0.293183 0.089786 0.877331 O\n0.969214 0.416196 0.895442 O\n0.542178 0.577119 0.114455 O\n0.221878 0.917341 0.104701 O\n0.869733 0.243874 0.122544 O\n0.053084 0.579960 0.398348 O\n0.714739 0.910557 0.398659 O\n0.375978 0.241809 0.397403 O\n0.138692 0.751484 0.603299 O\n0.802431 0.092002 0.602251 O\n0.460367 0.423046 0.614471 O\n",
"nsites": 120,
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"elements": [
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],
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"formula_full": "Mn8 Al12 Fe4 P12 O84",
"formula_reduced": "Mn2Al3Fe(PO7)3",
"formula_anonymous": "AB2C3D3E21",
"energy": -869.86471164,
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"updated_at": "2021-11-28T01:36:08.847000Z",
"spacegroup": 5
},
{
"id": "mp-1221672",
"created_at": "2022-09-04T14:42:00.337987Z",
"structure_string": "Mn1 Al12 Fe1\n1.0\n3.760573 3.248166 0.000000\n-3.760573 3.248166 0.000000\n0.000000 0.000000 8.731239\nMn Al Fe\n1 12 1\ndirect\n0.539488 0.539488 0.750000 Mn\n0.968052 0.605182 0.250000 Al\n0.392192 0.029821 0.750000 Al\n0.029821 0.392192 0.750000 Al\n0.605182 0.968052 0.250000 Al\n0.676069 0.326903 0.498036 Al\n0.676069 0.326903 0.001964 Al\n0.326903 0.676069 0.498036 Al\n0.326903 0.676069 0.001964 Al\n0.143739 0.143739 0.400862 Al\n0.857195 0.857195 0.599398 Al\n0.143739 0.143739 0.099138 Al\n0.857195 0.857195 0.900602 Al\n0.457454 0.457454 0.250000 Fe\n",
"nsites": 14,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Fe-Mn",
"density": 3.3830018972370106,
"density_atomic": 0.06563415888146598,
"volume": 213.30356385436016,
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"formula_full": "Mn1 Al12 Fe1",
"formula_reduced": "MnAl12Fe",
"formula_anonymous": "ABC12",
"energy": -65.21651345,
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"updated_at": "2021-11-28T01:35:31.893000Z",
"spacegroup": 38
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{
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"created_at": "2022-09-04T14:39:45.818927Z",
"structure_string": "Mn1 Al1 Fe2\n1.0\n0.000000 2.839739 2.839739\n2.839739 0.000000 2.839739\n2.839739 2.839739 0.000000\nMn Al Fe\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n",
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"density": 7.019572677731332,
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"volume": 45.79997843114627,
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"formula_full": "Mn1 Al1 Fe2",
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"updated_at": "2021-11-28T01:34:43.759000Z",
"spacegroup": 225
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{
"id": "mp-1221620",
"created_at": "2022-09-04T14:39:28.596821Z",
"structure_string": "Mn1 Al1 Fe2\n1.0\n0.000000 2.908042 2.908042\n2.908042 0.000000 2.908042\n2.908042 2.908042 0.000000\nMn Al Fe\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Mn\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 Fe\n",
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"elements": [
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"formula_full": "Mn1 Al1 Fe2",
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{
"id": "mp-1093629",
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"structure_string": "Mn1 Al2 Fe1\n1.0\n-5.021962 5.505678 7.706126\n5.021962 -5.505678 7.706126\n5.021962 5.505678 -7.706126\nMn Al Fe\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.257158 0.257158 Al\n0.000000 0.742842 0.742842 Al\n0.000000 0.500000 0.500000 Fe\n",
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"formula_full": "Mn1 Al2 Fe1",
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{
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"structure_string": "Y5 Mg5 Al12 Fe4 Si6\n1.0\n11.911207 0.000000 0.000000\n0.000000 11.911207 0.000000\n0.000000 0.000000 3.998593\nY Mg Al Fe Si\n5 5 12 4 6\ndirect\n0.251706 0.500000 0.000000 Y\n0.748294 0.500000 0.000000 Y\n0.500000 0.748294 0.000000 Y\n0.500000 0.251706 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.202103 0.202103 0.000000 Mg\n0.797897 0.797897 0.000000 Mg\n0.202103 0.797897 0.000000 Mg\n0.797897 0.202103 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.112224 0.372801 0.500000 Al\n0.887776 0.627199 0.500000 Al\n0.112224 0.627199 0.500000 Al\n0.887776 0.372801 0.500000 Al\n0.372801 0.887776 0.500000 Al\n0.627199 0.112224 0.500000 Al\n0.372801 0.112224 0.500000 Al\n0.627199 0.887776 0.500000 Al\n0.331529 0.331529 0.500000 Al\n0.668471 0.668471 0.500000 Al\n0.331529 0.668471 0.500000 Al\n0.668471 0.331529 0.500000 Al\n0.305983 0.000000 0.000000 Fe\n0.694017 0.000000 0.000000 Fe\n0.000000 0.694017 0.000000 Fe\n0.000000 0.305983 0.000000 Fe\n0.189214 0.000000 0.500000 Si\n0.810786 0.000000 0.500000 Si\n0.000000 0.810786 0.500000 Si\n0.000000 0.189214 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n",
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{
"id": "mp-571315",
"created_at": "2022-09-04T14:46:01.226214Z",
"structure_string": "Mg3 Al8 Fe1 Si6\n1.0\n3.366599 -5.831121 0.000000\n3.366599 5.831121 0.000000\n0.000000 0.000000 7.687373\nMg Al Fe Si\n3 8 1 6\ndirect\n0.000000 0.429769 0.500000 Mg\n0.429769 0.000000 0.500000 Mg\n0.570231 0.570231 0.500000 Mg\n0.333333 0.666667 0.214393 Al\n0.333333 0.666667 0.785607 Al\n0.666667 0.333333 0.785607 Al\n0.642167 0.642167 0.000000 Al\n0.000000 0.357833 0.000000 Al\n0.666667 0.333333 0.214393 Al\n0.000000 0.000000 0.500000 Al\n0.357833 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Fe\n0.241806 0.241806 0.766883 Si\n0.000000 0.758194 0.233117 Si\n0.758194 0.000000 0.233117 Si\n0.241806 0.241806 0.233117 Si\n0.000000 0.758194 0.766883 Si\n0.758194 0.000000 0.766883 Si\n",
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"formula_full": "Mg3 Al8 Fe1 Si6",
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"energy": -75.04383468,
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{
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"created_at": "2022-09-04T14:47:19.738633Z",
"structure_string": "Mg3 Al9 Fe1 Si5\n1.0\n3.317240 -5.745628 0.000000\n3.317240 5.745628 0.000000\n0.000000 0.000000 7.869120\nMg Al Fe Si\n3 9 1 5\ndirect\n0.418276 0.000000 0.500000 Mg\n0.000000 0.418276 0.500000 Mg\n0.581724 0.581724 0.500000 Mg\n0.623837 0.623837 0.000000 Al\n0.000000 0.376163 0.000000 Al\n0.750669 0.000000 0.776955 Al\n0.376163 0.000000 0.000000 Al\n0.000000 0.750669 0.776955 Al\n0.750669 0.000000 0.223045 Al\n0.000000 0.750669 0.223045 Al\n0.249331 0.249331 0.776955 Al\n0.249331 0.249331 0.223045 Al\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.237901 Si\n0.666667 0.333333 0.762099 Si\n0.000000 0.000000 0.500000 Si\n0.333333 0.666667 0.762099 Si\n0.333333 0.666667 0.237901 Si\n",
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"formula_full": "Mg3 Al9 Fe1 Si5",
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{
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{
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{
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{
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]
}