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{
"id": "mp-1041859",
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"structure_string": "Al2 Fe6 F30\n1.0\n10.973228 0.000000 0.000000\n0.000000 5.950124 0.000000\n0.000000 2.425639 8.933151\nAl Fe F\n2 6 30\ndirect\n0.750000 0.438295 0.758759 Al\n0.250000 0.561705 0.241241 Al\n0.500000 0.000000 0.500000 Fe\n0.497930 0.013290 0.165021 Fe\n0.502070 0.986710 0.834979 Fe\n0.000000 0.000000 0.500000 Fe\n0.002070 0.013290 0.165021 Fe\n0.997930 0.986710 0.834979 Fe\n0.750000 0.579538 0.575775 F\n0.750000 0.639219 0.222037 F\n0.750000 0.596432 0.884426 F\n0.250000 0.420462 0.424225 F\n0.250000 0.403568 0.115574 F\n0.250000 0.360781 0.777963 F\n0.413665 0.128516 0.646546 F\n0.401665 0.121543 0.317682 F\n0.409460 0.126358 0.972922 F\n0.586335 0.871484 0.353454 F\n0.590540 0.873642 0.027078 F\n0.598335 0.878457 0.682318 F\n0.089913 0.747383 0.547138 F\n0.121998 0.744172 0.209239 F\n0.090092 0.728248 0.876980 F\n0.910087 0.252617 0.452862 F\n0.909908 0.271752 0.123020 F\n0.878002 0.255828 0.790761 F\n0.589913 0.252617 0.452862 F\n0.590092 0.271752 0.123020 F\n0.621998 0.255828 0.790761 F\n0.410087 0.747383 0.547138 F\n0.378002 0.744172 0.209239 F\n0.409908 0.728248 0.876980 F\n0.086335 0.128516 0.646546 F\n0.098335 0.121543 0.317682 F\n0.090540 0.126358 0.972922 F\n0.913665 0.871484 0.353454 F\n0.909460 0.873642 0.027078 F\n0.901665 0.878457 0.682318 F\n",
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},
{
"id": "mp-1215165",
"created_at": "2022-09-04T14:41:47.430985Z",
"structure_string": "Al2 Fe6 S12 O84\n1.0\n5.463955 -9.463848 0.000000\n5.463955 9.463848 0.000000\n0.000000 0.000000 17.283705\nAl Fe S O\n2 6 12 84\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.499756 Fe\n0.333333 0.666667 0.500244 Fe\n0.666667 0.333333 0.000244 Fe\n0.333333 0.666667 0.999756 Fe\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.243199 0.414637 0.623033 S\n0.756801 0.585363 0.376967 S\n0.585363 0.828563 0.623033 S\n0.243199 0.828563 0.876967 S\n0.414637 0.171437 0.376967 S\n0.756801 0.171437 0.123033 S\n0.171437 0.756801 0.623033 S\n0.585363 0.756801 0.876967 S\n0.828563 0.243199 0.376967 S\n0.414637 0.243199 0.123033 S\n0.171437 0.414637 0.876967 S\n0.828563 0.585363 0.123033 S\n0.339350 0.517666 0.684482 O\n0.660650 0.482334 0.315518 O\n0.482334 0.821683 0.684482 O\n0.339350 0.821683 0.815518 O\n0.517666 0.178317 0.315518 O\n0.660650 0.178317 0.184482 O\n0.178317 0.660650 0.684482 O\n0.482334 0.660650 0.815518 O\n0.821683 0.339350 0.315518 O\n0.517666 0.339350 0.184482 O\n0.178317 0.517666 0.815518 O\n0.821683 0.482334 0.184482 O\n0.216030 0.498407 0.561374 O\n0.783970 0.501593 0.438626 O\n0.501593 0.717623 0.561374 O\n0.216030 0.717623 0.938626 O\n0.498407 0.282377 0.438626 O\n0.783970 0.282377 0.061374 O\n0.282377 0.783970 0.561374 O\n0.501593 0.783970 0.938626 O\n0.717623 0.216030 0.438626 O\n0.498407 0.216030 0.061374 O\n0.282377 0.498407 0.938626 O\n0.717623 0.501593 0.061374 O\n0.105735 0.314844 0.655119 O\n0.894265 0.685156 0.344881 O\n0.685156 0.790890 0.655119 O\n0.105735 0.790890 0.844881 O\n0.314844 0.209110 0.344881 O\n0.894265 0.209110 0.155119 O\n0.209110 0.894265 0.655119 O\n0.685156 0.894265 0.844881 O\n0.790890 0.105735 0.344881 O\n0.314844 0.105735 0.155119 O\n0.209110 0.314844 0.844881 O\n0.790890 0.685156 0.155119 O\n0.619490 0.134691 0.761404 O\n0.380510 0.865309 0.238596 O\n0.865309 0.484799 0.761404 O\n0.619490 0.484799 0.738596 O\n0.134691 0.515201 0.238596 O\n0.380510 0.515201 0.261404 O\n0.515201 0.380510 0.761404 O\n0.865309 0.380510 0.738596 O\n0.484799 0.619490 0.238596 O\n0.134691 0.619490 0.261404 O\n0.515201 0.134691 0.738596 O\n0.484799 0.865309 0.261404 O\n0.933470 0.092322 0.560875 O\n0.066530 0.907678 0.439125 O\n0.907678 0.841148 0.560875 O\n0.933470 0.841148 0.939125 O\n0.092322 0.158852 0.439125 O\n0.066530 0.158852 0.060875 O\n0.158852 0.066530 0.560875 O\n0.907678 0.066530 0.939125 O\n0.841148 0.933470 0.439125 O\n0.092322 0.933470 0.060875 O\n0.158852 0.092322 0.939125 O\n0.841148 0.907678 0.060875 O\n0.320487 0.349376 0.590321 O\n0.679513 0.650624 0.409679 O\n0.650624 0.971112 0.590321 O\n0.320487 0.971112 0.909679 O\n0.349376 0.028888 0.409679 O\n0.679513 0.028888 0.090321 O\n0.028888 0.679513 0.590321 O\n0.650624 0.679513 0.909679 O\n0.971112 0.320487 0.409679 O\n0.349376 0.320487 0.090321 O\n0.028888 0.349376 0.909679 O\n0.971112 0.650624 0.090321 O\n0.584493 0.204897 0.574547 O\n0.415507 0.795103 0.425453 O\n0.795103 0.379597 0.574547 O\n0.584493 0.379597 0.925453 O\n0.204897 0.620403 0.425453 O\n0.415507 0.620403 0.074547 O\n0.620403 0.415507 0.574547 O\n0.795103 0.415507 0.925453 O\n0.379597 0.584493 0.425453 O\n0.204897 0.584493 0.074547 O\n0.620403 0.204897 0.925453 O\n0.379597 0.795103 0.074547 O\n",
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"formula_full": "Al2 Fe6 S12 O84",
"formula_reduced": "AlFe3(SO7)6",
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{
"id": "mp-1045601",
"created_at": "2022-09-04T14:46:14.658025Z",
"structure_string": "Al2 Fe6 Se4 Cl2 O16\n1.0\n5.570541 0.000000 0.000000\n-0.018447 8.296091 0.000000\n-0.215043 -0.112050 9.926702\nAl Fe Se Cl O\n2 6 4 2 16\ndirect\n0.746363 0.157016 0.751846 Al\n0.253637 0.842984 0.248154 Al\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.237278 0.227550 0.249839 Fe\n0.762722 0.772450 0.750161 Fe\n0.000000 0.000000 0.500000 Fe\n0.248310 0.362360 0.915001 Se\n0.751690 0.637640 0.084999 Se\n0.252871 0.362394 0.584108 Se\n0.747129 0.637606 0.415892 Se\n0.757966 0.178058 0.246890 Cl\n0.242034 0.821942 0.753110 Cl\n0.745111 0.978912 0.869236 O\n0.751021 0.615813 0.914410 O\n0.252641 0.385253 0.414816 O\n0.491028 0.227891 0.890162 O\n0.499481 0.771725 0.388549 O\n0.989251 0.772160 0.392425 O\n0.254889 0.021088 0.130764 O\n0.000471 0.228561 0.886371 O\n0.010749 0.227840 0.607575 O\n0.999529 0.771439 0.113629 O\n0.753052 0.978346 0.631593 O\n0.246948 0.021654 0.368407 O\n0.508972 0.772109 0.109838 O\n0.500519 0.228275 0.611451 O\n0.248979 0.384187 0.085590 O\n0.747359 0.614747 0.585184 O\n",
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"formula_full": "Al2 Fe6 Se4 Cl2 O16",
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{
"id": "mp-1214999",
"created_at": "2022-09-04T14:45:24.132860Z",
"structure_string": "Al2 Fe8 Hg4 O4 F2\n1.0\n0.000000 0.000000 7.603690\n-5.522797 5.522797 3.801845\n-5.522797 -5.522797 3.801845\nAl Fe Hg O F\n2 8 4 4 2\ndirect\n0.252099 0.000000 0.000000 Al\n0.752099 0.000000 0.000000 Al\n0.274376 0.157716 0.698215 Fe\n0.130307 0.842284 0.301785 Fe\n0.972591 0.301785 0.157716 Fe\n0.774376 0.698215 0.157716 Fe\n0.432092 0.698215 0.842284 Fe\n0.630307 0.301785 0.842284 Fe\n0.472591 0.157716 0.301785 Fe\n0.932092 0.842284 0.698215 Fe\n0.145793 0.500000 0.272494 Hg\n0.918288 0.500000 0.727506 Hg\n0.418288 0.727506 0.500000 Hg\n0.645793 0.272494 0.500000 Hg\n0.810254 0.500000 0.075440 O\n0.385694 0.500000 0.924560 O\n0.885694 0.924560 0.500000 O\n0.310254 0.075440 0.500000 O\n0.992407 0.000000 0.000000 F\n0.492407 0.000000 0.000000 F\n",
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{
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{
"id": "mp-1228998",
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"structure_string": "Al2 Ga1 P3 O12\n1.0\n2.498464 4.350995 0.000000\n-2.498464 4.350995 0.000000\n0.000000 0.029654 11.131611\nAl Ga P O\n2 1 3 12\ndirect\n0.464201 0.000066 0.165064 Al\n0.999934 0.535799 0.834936 Al\n0.533402 0.466598 0.500000 Ga\n0.533921 0.466079 0.000000 P\n0.465183 0.999584 0.669222 P\n0.000416 0.534817 0.330778 P\n0.591178 0.103412 0.563398 O\n0.120984 0.294824 0.228391 O\n0.294007 0.581533 0.898034 O\n0.896588 0.408822 0.436602 O\n0.705176 0.879016 0.771609 O\n0.418467 0.705993 0.101966 O\n0.584123 0.157746 0.050073 O\n0.156793 0.265136 0.717492 O\n0.255480 0.597004 0.375104 O\n0.842254 0.415877 0.949927 O\n0.734864 0.843207 0.282508 O\n0.402996 0.744520 0.624896 O\n",
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"formula_full": "Al2 Ga1 P3 O12",
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{
"id": "mp-1229072",
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"structure_string": "Al2 Ga2 Cu4 As4 O20\n1.0\n10.395411 0.000000 0.000000\n0.000000 5.761103 0.000000\n0.000000 1.366921 7.345430\nAl Ga Cu As O\n2 2 4 4 20\ndirect\n0.324020 0.812516 0.143572 Al\n0.824020 0.187484 0.856428 Al\n0.677185 0.688330 0.855030 Ga\n0.177185 0.311670 0.144970 Ga\n0.358921 0.339769 0.461245 Cu\n0.858921 0.660231 0.538755 Cu\n0.641417 0.162074 0.539050 Cu\n0.141417 0.837926 0.460950 Cu\n0.608813 0.675574 0.277192 As\n0.108813 0.324426 0.722808 As\n0.388971 0.826076 0.724474 As\n0.888971 0.173924 0.275526 As\n0.704615 0.618675 0.104622 O\n0.204615 0.381325 0.895378 O\n0.298463 0.877794 0.904303 O\n0.798463 0.122206 0.095697 O\n0.538892 0.407573 0.382057 O\n0.038892 0.592427 0.617943 O\n0.460403 0.092255 0.618805 O\n0.960403 0.907745 0.381195 O\n0.281881 0.518627 0.237355 O\n0.781881 0.481373 0.762645 O\n0.722724 0.994851 0.762902 O\n0.222724 0.005149 0.237098 O\n0.695307 0.797246 0.433837 O\n0.195307 0.202754 0.566163 O\n0.303709 0.704379 0.567006 O\n0.803709 0.295621 0.432994 O\n0.487511 0.867041 0.194311 O\n0.987511 0.132959 0.805689 O\n0.507168 0.625843 0.804369 O\n0.007168 0.374157 0.195631 O\n",
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"volume": 439.9107033296602,
"volume_molar": 8.278763054005669,
"formula_full": "Al2 Ga2 Cu4 As4 O20",
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{
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{
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"structure_string": "Al2 H10 Se4 O16\n1.0\n6.585437 0.000000 0.000000\n0.000000 7.487878 0.000000\n0.000000 5.249131 7.230061\nAl H Se O\n2 10 4 16\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.255102 0.685580 0.090783 H\n0.744898 0.314420 0.909217 H\n0.755102 0.314420 0.409217 H\n0.244898 0.685580 0.590783 H\n0.000000 0.500000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.719105 0.306716 0.235382 H\n0.280895 0.693284 0.764618 H\n0.219105 0.693284 0.264618 H\n0.780895 0.306716 0.735382 H\n0.697924 0.745338 0.345590 Se\n0.302076 0.254662 0.654410 Se\n0.197924 0.254662 0.154410 Se\n0.802076 0.745338 0.845590 Se\n0.222767 0.784935 0.127395 O\n0.777233 0.215065 0.872605 O\n0.722767 0.215065 0.372605 O\n0.277233 0.784935 0.627395 O\n0.835672 0.778887 0.017972 O\n0.164328 0.221113 0.982028 O\n0.335672 0.221113 0.482028 O\n0.664328 0.778887 0.517972 O\n0.818376 0.482830 0.481148 O\n0.181624 0.517170 0.518852 O\n0.318376 0.517170 0.018852 O\n0.681624 0.482830 0.981148 O\n0.902639 0.917000 0.230668 O\n0.097361 0.083000 0.769332 O\n0.402639 0.083000 0.269332 O\n0.597361 0.917000 0.730668 O\n",
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{
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{
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{
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}