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{
"id": "mp-976187",
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"structure_string": "Pr1 Al8 Fe4\n1.0\n-4.394595 4.394595 2.519271\n4.394595 -4.394595 2.519271\n4.394595 4.394595 -2.519271\nPr Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.724653 0.500000 0.224653 Al\n0.500000 0.275347 0.775347 Al\n0.343264 0.000000 0.343264 Al\n0.000000 0.656736 0.656736 Al\n0.000000 0.343264 0.343264 Al\n0.656736 0.000000 0.656736 Al\n0.500000 0.724653 0.224653 Al\n0.275347 0.500000 0.775347 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n",
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{
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"structure_string": "Pr2 Al2 Fe15\n1.0\n4.887531 -4.268630 0.000000\n4.887531 4.268630 0.000000\n1.159432 0.000000 6.384738\nPr Al Fe\n2 2 15\ndirect\n0.651761 0.651761 0.651761 Pr\n0.348239 0.348239 0.348239 Pr\n0.898323 0.898323 0.898323 Al\n0.101677 0.101677 0.101677 Al\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.712540 0.287460 0.000000 Fe\n0.000000 0.712540 0.287460 Fe\n0.287460 0.000000 0.712540 Fe\n0.000000 0.287460 0.712540 Fe\n0.712540 0.000000 0.287460 Fe\n0.287460 0.712540 0.000000 Fe\n0.339950 0.339950 0.844608 Fe\n0.844608 0.339950 0.339950 Fe\n0.339950 0.844608 0.339950 Fe\n0.660050 0.660050 0.155392 Fe\n0.155392 0.660050 0.660050 Fe\n0.660050 0.155392 0.660050 Fe\n",
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"formula_full": "Pr2 Al2 Fe15",
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},
{
"id": "mp-1202613",
"created_at": "2022-09-04T14:48:20.871364Z",
"structure_string": "Pr4 Al32 Fe8\n1.0\n0.000000 0.000000 4.030023\n12.569405 0.000000 0.000000\n0.000000 14.355672 0.000000\nPr Al Fe\n4 32 8\ndirect\n0.000000 0.838698 0.181269 Pr\n0.000000 0.161302 0.818731 Pr\n0.000000 0.338698 0.318731 Pr\n0.000000 0.661302 0.681269 Pr\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.734226 0.330390 Al\n0.500000 0.265774 0.669610 Al\n0.500000 0.234226 0.169610 Al\n0.500000 0.765774 0.830390 Al\n0.500000 0.951119 0.322524 Al\n0.500000 0.048881 0.677476 Al\n0.500000 0.451119 0.177476 Al\n0.500000 0.548881 0.822524 Al\n0.500000 0.657564 0.121647 Al\n0.500000 0.342436 0.878353 Al\n0.500000 0.157564 0.378353 Al\n0.500000 0.842436 0.621647 Al\n0.000000 0.834062 0.456475 Al\n0.000000 0.165938 0.543525 Al\n0.000000 0.334062 0.043525 Al\n0.000000 0.665938 0.956475 Al\n0.000000 0.592200 0.246512 Al\n0.000000 0.407800 0.753488 Al\n0.000000 0.092200 0.253488 Al\n0.000000 0.907800 0.746512 Al\n0.500000 0.832296 0.008011 Al\n0.500000 0.167704 0.991989 Al\n0.500000 0.332296 0.491989 Al\n0.500000 0.667704 0.508011 Al\n0.500000 0.527530 0.367945 Al\n0.500000 0.472470 0.632055 Al\n0.500000 0.027530 0.132055 Al\n0.500000 0.972470 0.867945 Al\n0.000000 0.649460 0.402503 Fe\n0.000000 0.350540 0.597497 Fe\n0.000000 0.149460 0.097497 Fe\n0.000000 0.850540 0.902503 Fe\n0.000000 0.533209 0.089901 Fe\n0.000000 0.466791 0.910099 Fe\n0.000000 0.033209 0.410099 Fe\n0.000000 0.966791 0.589901 Fe\n",
"nsites": 44,
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"elements": [
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"density_atomic": 0.06050717891625974,
"volume": 727.1864394949694,
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"formula_full": "Pr4 Al32 Fe8",
"formula_reduced": "Pr(Al4Fe)2",
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"energy": -224.14872607,
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"updated_at": "2021-11-28T01:38:43.909000Z",
"spacegroup": 55
},
{
"id": "mp-1186389",
"created_at": "2022-09-04T14:40:08.401059Z",
"structure_string": "Pa1 Al1 Fe2\n1.0\n0.000000 3.134561 3.134561\n3.134561 0.000000 3.134561\n3.134561 3.134561 0.000000\nPa Al Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n",
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"elements": [
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"volume": 61.59708683026281,
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"formula_full": "Pa1 Al1 Fe2",
"formula_reduced": "PaAlFe2",
"formula_anonymous": "ABC2",
"energy": -31.08188306,
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"updated_at": "2021-11-28T01:34:52.657000Z",
"spacegroup": 225
},
{
"id": "mp-1047560",
"created_at": "2022-09-04T14:46:55.903961Z",
"structure_string": "Al2 Fe2 W4 O16\n1.0\n4.518743 -0.178228 -2.362361\n3.112227 5.615831 2.066744\n4.970062 -5.199117 5.383938\nAl Fe W O\n2 2 4 16\ndirect\n0.590088 0.353779 0.692413 Al\n0.590047 0.853718 0.192417 Al\n0.014943 0.158250 0.942219 Fe\n0.014774 0.657944 0.442318 Fe\n0.275655 0.500148 0.089562 W\n0.275755 0.000194 0.589529 W\n0.746269 0.829461 0.780207 W\n0.746176 0.329351 0.280212 W\n0.353512 0.761094 0.105508 O\n0.353524 0.261195 0.605498 O\n0.300557 0.411011 0.887249 O\n0.300566 0.911008 0.387256 O\n0.361639 0.479146 0.314372 O\n0.361761 0.979280 0.814345 O\n0.127987 0.245138 0.160541 O\n0.128088 0.745220 0.660563 O\n0.785365 0.892308 0.978789 O\n0.785406 0.392319 0.478771 O\n0.703206 0.569124 0.770431 O\n0.703222 0.069011 0.270481 O\n0.683271 0.359559 0.062264 O\n0.683433 0.859731 0.562225 O\n0.857241 0.628251 0.225206 O\n0.857323 0.128354 0.725227 O\n",
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"elements": [
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],
"chemical_system": "Al-Fe-O-W",
"density": 6.613662861639295,
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"volume": 290.49703836981365,
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"formula_full": "Al2 Fe2 W4 O16",
"formula_reduced": "AlFe(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -208.84472181,
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"updated_at": "2021-11-28T01:37:45.212000Z",
"spacegroup": 1
},
{
"id": "mp-1043216",
"created_at": "2022-09-04T14:45:55.917649Z",
"structure_string": "Al2 Fe2 W4 O16\n1.0\n5.547145 0.000000 0.000000\n0.000000 5.120768 0.000000\n0.000000 5.072821 9.190174\nAl Fe W O\n2 2 4 16\ndirect\n0.653943 0.500000 0.250000 Al\n0.346057 0.500000 0.750000 Al\n0.355884 0.000000 0.250000 Fe\n0.644116 0.000000 0.750000 Fe\n0.165172 0.753076 0.998998 W\n0.165172 0.246924 0.501002 W\n0.834828 0.246924 0.001002 W\n0.834828 0.753076 0.498998 W\n0.383228 0.232441 0.364538 O\n0.383228 0.767559 0.135462 O\n0.616772 0.767559 0.635462 O\n0.616772 0.232441 0.864538 O\n0.882148 0.703497 0.889054 O\n0.882148 0.296503 0.610946 O\n0.117852 0.296503 0.110946 O\n0.117852 0.703497 0.389054 O\n0.623998 0.706666 0.358655 O\n0.623998 0.293334 0.141345 O\n0.376002 0.293334 0.641345 O\n0.376002 0.706666 0.858655 O\n0.875926 0.201267 0.382517 O\n0.124074 0.798733 0.617483 O\n0.875926 0.798733 0.117483 O\n0.124074 0.201267 0.882517 O\n",
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"elements": [
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"formula_full": "Al2 Fe2 W4 O16",
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"spacegroup": 13
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{
"id": "mp-1217055",
"created_at": "2022-09-04T14:48:26.165503Z",
"structure_string": "Ti2 Al2 Fe2 O10\n1.0\n1.871771 -4.882911 0.000000\n1.871771 4.882911 0.000000\n0.000000 0.000000 9.745326\nTi Al Fe O\n2 2 2 10\ndirect\n0.131997 0.868003 0.064501 Ti\n0.868003 0.131997 0.564501 Ti\n0.809768 0.190232 0.250953 Al\n0.190232 0.809768 0.750953 Al\n0.862489 0.137511 0.930368 Fe\n0.137511 0.862489 0.430368 Fe\n0.695752 0.304248 0.419274 O\n0.312311 0.687689 0.584935 O\n0.687689 0.312311 0.084935 O\n0.304248 0.695752 0.919274 O\n0.945662 0.054338 0.384325 O\n0.046632 0.953368 0.621003 O\n0.953368 0.046632 0.121003 O\n0.054338 0.945662 0.884325 O\n0.253815 0.746185 0.244641 O\n0.746185 0.253815 0.744641 O\n",
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"formula_full": "Ti2 Al2 Fe2 O10",
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},
{
"id": "mp-1217718",
"created_at": "2022-09-04T14:45:17.131385Z",
"structure_string": "Tb4 Al2 Fe2 O12\n1.0\n5.450671 0.000000 0.000000\n0.000000 5.259744 0.000000\n0.000000 5.274142 7.483540\nTb Al Fe O\n4 2 2 12\ndirect\n0.561138 0.735489 0.749944 Tb\n0.061138 0.264511 0.750056 Tb\n0.438862 0.264511 0.250056 Tb\n0.938862 0.735489 0.249944 Tb\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.975503 0.837410 0.753744 O\n0.475503 0.162590 0.746256 O\n0.024497 0.162590 0.246256 O\n0.524497 0.837410 0.253744 O\n0.800621 0.250499 0.954114 O\n0.300621 0.749501 0.545886 O\n0.206470 0.351411 0.451618 O\n0.706470 0.648589 0.048382 O\n0.199379 0.749501 0.045886 O\n0.699379 0.250499 0.454114 O\n0.793530 0.648589 0.548382 O\n0.293530 0.351411 0.951618 O\n",
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"formula_full": "Tb4 Al2 Fe2 O12",
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{
"id": "mp-1047019",
"created_at": "2022-09-04T14:44:50.032349Z",
"structure_string": "Sr4 Y2 Al2 Fe4 O14\n1.0\n-2.799800 2.929988 11.054439\n2.799800 -2.929988 11.054439\n2.799801 2.929988 -11.054439\nSr Y Al Fe O\n4 2 2 4 14\ndirect\n0.815074 0.834321 0.960723 Sr\n0.184926 0.145649 0.019246 Sr\n0.626403 0.645649 0.960723 Sr\n0.373597 0.334321 0.019246 Sr\n0.500000 0.496893 0.996893 Y\n0.000000 0.996893 0.996893 Y\n0.171155 0.753043 0.424198 Al\n0.828845 0.253043 0.581888 Al\n0.924549 0.405566 0.494497 Fe\n0.075451 0.569948 0.481017 Fe\n0.588931 0.069948 0.494497 Fe\n0.411069 0.905566 0.481017 Fe\n0.920623 0.562518 0.983141 O\n0.079377 0.062518 0.641895 O\n0.736802 0.698341 0.564214 O\n0.263198 0.827413 0.961540 O\n0.365873 0.327413 0.564214 O\n0.634127 0.198341 0.961540 O\n0.126339 0.122755 0.391845 O\n0.873661 0.265506 0.996416 O\n0.769090 0.765506 0.391845 O\n0.230910 0.622755 0.996416 O\n0.382239 0.768078 0.512211 O\n0.617761 0.129971 0.385838 O\n0.244133 0.629971 0.512211 O\n0.755867 0.268078 0.385838 O\n",
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{
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"structure_string": "Sr2 Al1 Tl1 Fe2 O7\n1.0\n3.737037 0.000000 0.000000\n0.000000 3.737037 0.000000\n0.000000 0.000000 13.168920\nSr Al Tl Fe O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.813238 Sr\n0.500000 0.500000 0.186762 Sr\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.639137 Fe\n0.000000 0.000000 0.360863 Fe\n0.500000 0.000000 0.592800 O\n0.000000 0.500000 0.592800 O\n0.500000 0.000000 0.407200 O\n0.000000 0.500000 0.407200 O\n0.000000 0.000000 0.785506 O\n0.000000 0.000000 0.214494 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Sr2 Al1 Tl1 Fe2 O7",
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}