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{
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"results": [
{
"id": "mp-1214987",
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"structure_string": "Al2 Tl2 Fe4 F4\n1.0\n0.000000 4.843290 0.000000\n-1.359026 0.000000 8.014972\n6.826940 -2.421645 -5.184165\nAl Tl Fe F\n2 2 4 4\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.179459 0.250000 0.000000 Tl\n0.820541 0.750000 0.000000 Tl\n0.487044 0.320632 0.484394 Fe\n0.512956 0.679368 0.515606 Fe\n0.002651 0.179368 0.515606 Fe\n0.997349 0.820632 0.484394 Fe\n0.583670 0.244599 0.804844 F\n0.416330 0.755401 0.195156 F\n0.778826 0.255401 0.195156 F\n0.221174 0.744599 0.804844 F\n",
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{
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"structure_string": "Rb2 Al2 Fe4 F4\n1.0\n6.978011 0.000000 0.000000\n0.000000 6.978011 0.000000\n0.000000 0.000000 6.708840\nRb Al Fe F\n2 2 4 4\ndirect\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.730698 0.230698 0.000000 Fe\n0.269302 0.769302 0.000000 Fe\n0.230698 0.269302 0.000000 Fe\n0.769302 0.730698 0.000000 Fe\n0.000000 0.000000 0.273071 F\n0.000000 0.000000 0.726929 F\n0.500000 0.500000 0.726929 F\n0.500000 0.500000 0.273071 F\n",
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},
{
"id": "mp-699582",
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"structure_string": "Na16 Al8 Fe8 F56\n1.0\n3.677508 6.289273 0.000000\n-3.677508 6.289273 0.000000\n0.000000 4.135753 24.151299\nNa Al Fe F\n16 8 8 56\ndirect\n0.116932 0.135956 0.121590 Na\n0.500000 0.500000 0.000000 Na\n0.135956 0.116932 0.621590 Na\n0.699193 0.795818 0.252553 Na\n0.883068 0.864044 0.878410 Na\n0.792823 0.207177 0.750000 Na\n0.795818 0.699193 0.752553 Na\n0.000000 0.000000 0.000000 Na\n0.300807 0.204182 0.747447 Na\n0.000000 0.000000 0.500000 Na\n0.204182 0.300807 0.247447 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.864044 0.883068 0.378410 Na\n0.207177 0.792823 0.250000 Na\n0.749818 0.250182 0.250000 Al\n0.250182 0.749818 0.750000 Al\n0.361157 0.891702 0.374136 Al\n0.891702 0.361157 0.874136 Al\n0.638843 0.108298 0.625864 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.108298 0.638843 0.125864 Al\n0.136548 0.610390 0.625907 Fe\n0.388229 0.366875 0.872295 Fe\n0.389610 0.863452 0.874093 Fe\n0.366875 0.388229 0.372295 Fe\n0.611771 0.633125 0.127705 Fe\n0.863452 0.389610 0.374093 Fe\n0.610390 0.136548 0.125907 Fe\n0.633125 0.611771 0.627705 Fe\n0.003635 0.150446 0.209462 F\n0.150446 0.003635 0.709462 F\n0.509993 0.642983 0.710016 F\n0.292577 0.723338 0.140200 F\n0.147710 0.641953 0.707448 F\n0.450727 0.072339 0.387889 F\n0.778553 0.876690 0.969462 F\n0.571849 0.763546 0.046591 F\n0.358047 0.852290 0.792552 F\n0.428151 0.236454 0.953409 F\n0.919326 0.926350 0.610853 F\n0.869660 0.430166 0.455281 F\n0.723338 0.292578 0.640200 F\n0.276662 0.707422 0.359800 F\n0.647992 0.286087 0.408759 F\n0.072339 0.450727 0.887889 F\n0.352008 0.713913 0.591241 F\n0.509899 0.919017 0.161293 F\n0.021373 0.647627 0.200410 F\n0.357737 0.293243 0.640571 F\n0.642263 0.706757 0.359429 F\n0.123310 0.221447 0.530538 F\n0.849554 0.996365 0.290538 F\n0.996365 0.849554 0.790538 F\n0.357017 0.490007 0.789984 F\n0.490101 0.080983 0.838707 F\n0.130340 0.569834 0.544719 F\n0.080983 0.490101 0.338707 F\n0.927661 0.549273 0.112111 F\n0.073650 0.080674 0.889147 F\n0.978627 0.352373 0.799590 F\n0.713913 0.352008 0.091241 F\n0.490007 0.357017 0.289984 F\n0.352373 0.978627 0.299590 F\n0.191526 0.631798 0.051209 F\n0.549273 0.927661 0.612111 F\n0.919017 0.509899 0.661293 F\n0.707423 0.276662 0.859800 F\n0.763546 0.571849 0.546591 F\n0.647627 0.021373 0.700410 F\n0.293243 0.357737 0.140571 F\n0.641953 0.147710 0.207448 F\n0.876690 0.778553 0.469462 F\n0.569834 0.130340 0.044719 F\n0.221447 0.123310 0.030538 F\n0.852290 0.358047 0.292552 F\n0.706757 0.642263 0.859429 F\n0.286087 0.647992 0.908759 F\n0.430166 0.869660 0.955281 F\n0.631798 0.191526 0.551209 F\n0.642983 0.509993 0.210016 F\n0.368202 0.808474 0.448791 F\n0.080674 0.073650 0.389147 F\n0.926350 0.919326 0.110853 F\n0.808474 0.368202 0.948791 F\n0.236454 0.428151 0.453409 F\n",
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"volume": 1117.18362932924,
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"formula_full": "Na16 Al8 Fe8 F56",
"formula_reduced": "Na2AlFeF7",
"formula_anonymous": "ABC2D7",
"energy": -509.76660595,
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"updated_at": "2021-11-28T01:38:31.542000Z",
"spacegroup": 15
},
{
"id": "mp-1211735",
"created_at": "2022-09-04T14:39:06.428413Z",
"structure_string": "K2 Al2 Fe4 F4\n1.0\n6.466750 0.000000 0.000000\n0.000000 6.466750 0.000000\n0.000000 0.000000 6.649724\nK Al Fe F\n2 2 4 4\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.147041 0.647041 0.000000 Fe\n0.852959 0.352959 0.000000 Fe\n0.352959 0.147041 0.000000 Fe\n0.647041 0.852959 0.000000 Fe\n0.000000 0.000000 0.277882 F\n0.000000 0.000000 0.722118 F\n0.500000 0.500000 0.722118 F\n0.500000 0.500000 0.277882 F\n",
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"density_atomic": 0.04315245242923719,
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"formula_full": "K2 Al2 Fe4 F4",
"formula_reduced": "KAlFe2F2",
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"spacegroup": 127
},
{
"id": "mp-1238368",
"created_at": "2022-09-04T14:40:40.541015Z",
"structure_string": "Al2 Fe8 Hg4 O4 F2\n1.0\n-4.996963 4.996963 4.654256\n4.996963 -4.996963 4.654256\n4.996963 4.996963 -4.654256\nAl Fe Hg O F\n2 8 4 4 2\ndirect\n0.660278 0.660278 0.000000 Al\n0.160278 0.160278 0.000000 Al\n0.588565 0.769867 0.739365 Fe\n0.030502 0.849201 0.260635 Fe\n0.769867 0.030502 0.181301 Fe\n0.530502 0.269867 0.181301 Fe\n0.849201 0.588565 0.818699 Fe\n0.088565 0.349201 0.818699 Fe\n0.349201 0.530502 0.260635 Fe\n0.269867 0.088565 0.739365 Fe\n0.366077 0.866077 0.196289 Hg\n0.669789 0.169789 0.803711 Hg\n0.866077 0.669789 0.500000 Hg\n0.169789 0.366077 0.500000 Hg\n0.726281 0.226281 0.173188 O\n0.053093 0.553093 0.826812 O\n0.226281 0.053093 0.500000 O\n0.553093 0.726281 0.500000 O\n0.972448 0.972448 0.000000 F\n0.472448 0.472448 0.000000 F\n",
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],
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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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{
"id": "mp-1265576",
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"structure_string": "Al2 Fe3 F15\n1.0\n3.109851 4.193473 0.000000\n-3.109851 4.193473 0.000000\n0.000000 3.343332 10.227792\nAl Fe F\n2 3 15\ndirect\n0.656990 0.656990 0.840692 Al\n0.343010 0.343010 0.159308 Al\n0.000000 0.000000 0.000000 Fe\n0.372220 0.372220 0.634369 Fe\n0.627780 0.627780 0.365631 Fe\n0.933814 0.343076 0.862031 F\n0.302489 0.697511 0.500000 F\n0.656924 0.066186 0.137969 F\n0.343076 0.933814 0.862031 F\n0.697511 0.302489 0.500000 F\n0.066186 0.656924 0.137969 F\n0.476172 0.476172 0.766541 F\n0.832248 0.832248 0.379252 F\n0.175446 0.175446 0.078695 F\n0.824554 0.824554 0.921305 F\n0.167752 0.167752 0.620748 F\n0.523828 0.523828 0.233459 F\n0.500000 0.500000 0.000000 F\n0.800449 0.800449 0.687786 F\n0.199551 0.199551 0.312214 F\n",
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{
"id": "mp-1262698",
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"structure_string": "Al1 Fe3 F15\n1.0\n9.018819 0.083468 3.422898\n1.273420 5.016414 1.344490\n-0.197042 -0.076534 5.343124\nAl Fe F\n1 3 15\ndirect\n0.833333 0.500000 0.500000 Al\n0.012315 0.000680 0.000680 Fe\n0.333333 0.000000 0.000000 Fe\n0.654352 0.999320 0.999320 Fe\n0.170372 0.821949 0.189755 F\n0.496295 0.810245 0.178051 F\n0.833333 0.802135 0.197865 F\n0.170372 0.189755 0.821949 F\n0.496295 0.178051 0.810245 F\n0.833333 0.197865 0.802135 F\n0.257631 0.229056 0.229056 F\n0.582177 0.234010 0.234010 F\n0.912226 0.255694 0.255694 F\n0.084490 0.765990 0.765990 F\n0.409035 0.770944 0.770944 F\n0.754441 0.744306 0.744306 F\n0.011981 0.497296 0.497296 F\n0.333333 0.500000 0.500000 F\n0.654686 0.502704 0.502704 F\n",
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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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{
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"formula_full": "Al1 Fe1 F5",
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{
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"formula_full": "Zr4 Al4 Fe4",
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{
"id": "mp-1215552",
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"volume": 89.7225209374521,
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}