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{
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{
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{
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{
"id": "mp-1205042",
"created_at": "2022-09-04T14:43:00.434850Z",
"structure_string": "K4 Al4 S8 O56\n1.0\n15.138070 0.000000 0.000000\n0.000000 15.138070 0.000000\n0.000000 0.000000 15.138070\nK Al S O\n4 4 8 56\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.324715 0.675285 0.175285 S\n0.675285 0.175285 0.324715 S\n0.175285 0.324715 0.675285 S\n0.824715 0.824715 0.824715 S\n0.675285 0.324715 0.824715 S\n0.324715 0.824715 0.675285 S\n0.824715 0.675285 0.324715 S\n0.175285 0.175285 0.175285 S\n0.267734 0.732266 0.232266 O\n0.732266 0.232266 0.267734 O\n0.232266 0.267734 0.732266 O\n0.767734 0.767734 0.767734 O\n0.732266 0.267734 0.767734 O\n0.267734 0.767734 0.732266 O\n0.767734 0.732266 0.267734 O\n0.232266 0.232266 0.232266 O\n0.118277 0.813847 0.314051 O\n0.881723 0.313847 0.185949 O\n0.381723 0.186153 0.814051 O\n0.618277 0.686153 0.685949 O\n0.314051 0.118277 0.813847 O\n0.185949 0.881723 0.313847 O\n0.814051 0.381723 0.186153 O\n0.685949 0.618277 0.686153 O\n0.813847 0.314051 0.118277 O\n0.313847 0.185949 0.881723 O\n0.186153 0.814051 0.381723 O\n0.686153 0.685949 0.618277 O\n0.881723 0.186153 0.685949 O\n0.118277 0.686153 0.814051 O\n0.618277 0.813847 0.185949 O\n0.381723 0.313847 0.314051 O\n0.685949 0.881723 0.186153 O\n0.814051 0.118277 0.686153 O\n0.185949 0.618277 0.813847 O\n0.314051 0.381723 0.313847 O\n0.186153 0.685949 0.881723 O\n0.686153 0.814051 0.118277 O\n0.813847 0.185949 0.618277 O\n0.313847 0.314051 0.381723 O\n0.116103 0.975576 0.476180 O\n0.883897 0.475576 0.023820 O\n0.383897 0.024424 0.976180 O\n0.616103 0.524424 0.523820 O\n0.476180 0.116103 0.975576 O\n0.023820 0.883897 0.475576 O\n0.976180 0.383897 0.024424 O\n0.523820 0.616103 0.524424 O\n0.975576 0.476180 0.116103 O\n0.475576 0.023820 0.883897 O\n0.024424 0.976180 0.383897 O\n0.524424 0.523820 0.616103 O\n0.883897 0.024424 0.523820 O\n0.116103 0.524424 0.976180 O\n0.616103 0.975576 0.023820 O\n0.383897 0.475576 0.476180 O\n0.523820 0.883897 0.024424 O\n0.976180 0.116103 0.524424 O\n0.023820 0.616103 0.975576 O\n0.476180 0.383897 0.475576 O\n0.024424 0.523820 0.883897 O\n0.524424 0.976180 0.116103 O\n0.975576 0.023820 0.616103 O\n0.475576 0.476180 0.383897 O\n",
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"formula_full": "K4 Al4 S8 O56",
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"spacegroup": 205
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{
"id": "mp-1218227",
"created_at": "2022-09-04T14:43:00.438585Z",
"structure_string": "Sr4 La4 Cu4 Se12\n1.0\n4.295688 0.000000 0.000000\n0.000000 8.565725 0.000000\n0.000000 0.000000 16.613808\nSr La Cu Se\n4 4 4 12\ndirect\n0.250000 0.090681 0.215551 Sr\n0.250000 0.590681 0.284449 Sr\n0.750000 0.909319 0.784449 Sr\n0.750000 0.409319 0.715551 Sr\n0.250000 0.258367 0.959792 La\n0.250000 0.758367 0.540208 La\n0.750000 0.741633 0.040208 La\n0.750000 0.241633 0.459792 La\n0.250000 0.121976 0.634202 Cu\n0.250000 0.621976 0.865798 Cu\n0.750000 0.878024 0.365798 Cu\n0.750000 0.378024 0.134202 Cu\n0.250000 0.377247 0.563839 Se\n0.250000 0.877247 0.936161 Se\n0.750000 0.622753 0.436161 Se\n0.750000 0.122753 0.063839 Se\n0.250000 0.178121 0.781237 Se\n0.250000 0.678121 0.718763 Se\n0.750000 0.821879 0.218763 Se\n0.750000 0.321879 0.281237 Se\n0.250000 0.008348 0.403185 Se\n0.250000 0.508348 0.096815 Se\n0.750000 0.991652 0.596815 Se\n0.750000 0.491652 0.903185 Se\n",
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{
"id": "mp-1032834",
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"structure_string": "K1 Y1 Mg6 O8\n1.0\n9.109570 -0.000000 -0.000000\n0.000000 4.535364 0.000000\n0.000000 0.000000 4.535364\nK Y Mg O\n1 1 6 8\ndirect\n0.500000 0.000000 -0.000000 K\n0.000000 0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.270154 0.000000 0.500000 Mg\n0.729846 0.000000 0.500000 Mg\n0.270154 0.500000 0.000000 Mg\n0.729846 0.500000 -0.000000 Mg\n0.237771 0.000000 0.000000 O\n0.762229 -0.000000 -0.000000 O\n0.247972 0.500000 0.500000 O\n0.752028 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "K1 Y1 Mg6 O8",
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"spacegroup": 123
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{
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"structure_string": "Ru2 C8 O8\n1.0\n-3.010114 3.584110 7.184365\n3.010114 -3.584110 7.184365\n3.010114 3.584110 -7.184365\nRu C O\n2 8 8\ndirect\n0.000000 0.002479 0.002479 Ru\n0.000000 0.502479 0.502479 Ru\n0.769601 0.378986 0.391908 C\n0.195347 0.446240 0.749127 C\n0.697113 0.946240 0.750893 C\n0.804653 0.553780 0.250893 C\n0.302887 0.053780 0.249127 C\n0.987078 0.878986 0.109385 C\n0.230399 0.622307 0.609385 C\n0.012922 0.122307 0.891908 C\n0.376535 0.699111 0.675861 O\n0.699032 0.585478 0.101581 O\n0.483897 0.085478 0.386446 O\n0.300968 0.402549 0.886446 O\n0.023250 0.199111 0.822575 O\n0.516103 0.902549 0.601581 O\n0.976750 0.799325 0.175861 O\n0.623465 0.299325 0.322575 O\n",
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"formula_full": "Ru2 C8 O8",
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{
"id": "mp-1227015",
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"structure_string": "Ce1 Pu4\n1.0\n13.265170 -1.645319 0.000000\n13.265170 1.645319 0.000000\n13.061096 0.000000 2.842460\nCe Pu\n1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.597426 0.597426 0.597426 Pu\n0.199192 0.199192 0.199192 Pu\n0.800808 0.800808 0.800808 Pu\n0.402574 0.402574 0.402574 Pu\n",
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{
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"structure_string": "Sr8 Cu4 C4 O20\n1.0\n-3.934426 3.934426 7.648541\n3.934426 -3.934426 7.648541\n3.934426 3.934426 -7.648541\nSr Cu C O\n8 4 4 20\ndirect\n0.127505 0.127505 0.000000 Sr\n0.872495 0.872495 0.000000 Sr\n0.350186 0.350186 0.000000 Sr\n0.649814 0.649814 0.000000 Sr\n0.134233 0.634233 0.500000 Sr\n0.365767 0.865767 0.500000 Sr\n0.865767 0.365767 0.500000 Sr\n0.634233 0.134233 0.500000 Sr\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.736701 0.250340 0.987041 C\n0.263299 0.749660 0.012959 C\n0.749660 0.736701 0.486361 C\n0.250340 0.263299 0.513639 C\n0.083610 0.267230 0.350840 O\n0.267230 0.916390 0.183620 O\n0.732770 0.083610 0.816380 O\n0.916390 0.732770 0.649160 O\n0.404159 0.333878 0.595168 O\n0.191008 0.595841 0.929718 O\n0.666122 0.261290 0.070282 O\n0.738710 0.808992 0.404832 O\n0.333878 0.738710 0.929718 O\n0.808992 0.404159 0.070282 O\n0.261290 0.191008 0.595168 O\n0.595841 0.666122 0.404832 O\n0.988256 0.237849 0.751709 O\n0.763452 0.011744 0.249593 O\n0.762151 0.513860 0.750407 O\n0.486140 0.236548 0.248291 O\n0.513860 0.763452 0.751709 O\n0.237849 0.486140 0.249593 O\n0.236548 0.988256 0.750407 O\n0.011744 0.762151 0.248291 O\n",
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"formula_full": "Sr8 Cu4 C4 O20",
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{
"id": "mp-1175591",
"created_at": "2022-09-04T14:43:00.284191Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.216526 -0.056978 -2.784110\n-3.110875 9.672753 0.519039\n-0.221668 -0.278686 5.924574\nLi Mn Co O\n9 2 5 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.001991 0.256361 0.255563 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.505879 0.254881 0.761885 Li\n0.500000 0.500000 0.500000 Li\n0.494121 0.745119 0.238115 Li\n0.998009 0.743639 0.744437 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.999142 0.256829 0.750148 Co\n0.000858 0.743171 0.249852 Co\n0.500000 0.000000 0.500000 Co\n0.513111 0.254953 0.257138 Co\n0.486889 0.745047 0.742862 Co\n0.774374 0.875667 0.116553 O\n0.764389 0.114714 0.877196 O\n0.753001 0.359608 0.627026 O\n0.260538 0.877064 0.611489 O\n0.243757 0.120762 0.343977 O\n0.266466 0.381793 0.118334 O\n0.280286 0.625058 0.874251 O\n0.735789 0.619699 0.340470 O\n0.225626 0.124333 0.883447 O\n0.264211 0.380301 0.659530 O\n0.246999 0.640392 0.372974 O\n0.739462 0.122936 0.388511 O\n0.719714 0.374942 0.125749 O\n0.733534 0.618207 0.881666 O\n0.756243 0.879238 0.656023 O\n0.235611 0.885286 0.122804 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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},
{
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"created_at": "2022-09-04T14:43:00.303045Z",
"structure_string": "Ce3 Ga3 Ni3\n1.0\n3.447215 -5.970751 0.000000\n3.447215 5.970751 0.000000\n0.000000 0.000000 3.995272\nCe Ga Ni\n3 3 3\ndirect\n0.000000 0.579051 0.500000 Ce\n0.420949 0.420949 0.500000 Ce\n0.579051 0.000000 0.500000 Ce\n0.237508 0.000000 0.000000 Ga\n0.762492 0.762492 0.000000 Ga\n0.000000 0.237508 0.000000 Ga\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 9,
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"elements": [
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"Ga",
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],
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"density": 8.133797713502123,
"density_atomic": 0.054722865577118474,
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"formula_full": "Ce3 Ga3 Ni3",
"formula_reduced": "CeGaNi",
"formula_anonymous": "ABC",
"energy": -49.74882302,
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"spacegroup": 189
},
{
"id": "mp-1071505",
"created_at": "2022-09-04T14:43:00.310140Z",
"structure_string": "Sr8 Fe4 O12\n1.0\n-3.570431 3.980979 0.000053\n3.570238 0.000001 13.088976\n3.570430 3.980978 -0.000052\nSr Fe O\n8 4 12\ndirect\n0.575102 0.150239 0.924898 Sr\n0.825101 0.650237 0.174899 Sr\n0.075101 0.150237 0.424899 Sr\n0.325103 0.650239 0.674899 Sr\n0.674899 0.349761 0.325103 Sr\n0.924898 0.849761 0.575102 Sr\n0.174899 0.349763 0.825101 Sr\n0.424899 0.849763 0.075101 Sr\n0.500000 0.999994 0.500001 Fe\n0.749998 0.500001 0.749998 Fe\n0.000000 0.000001 0.999997 Fe\n0.249998 0.500000 0.250000 Fe\n0.250009 0.000000 0.250009 O\n0.500008 0.500000 0.500008 O\n0.749992 0.000000 0.749992 O\n0.999992 0.500000 0.999991 O\n0.671127 0.342268 0.828876 O\n0.921126 0.842268 0.078874 O\n0.171126 0.342267 0.328875 O\n0.421125 0.842268 0.578874 O\n0.578874 0.157733 0.421125 O\n0.828876 0.657733 0.671127 O\n0.078874 0.157733 0.921125 O\n0.328875 0.657733 0.171127 O\n",
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"elements": [
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],
"chemical_system": "Fe-O-Sr",
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"volume": 372.0898512248868,
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"formula_full": "Sr8 Fe4 O12",
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"updated_at": "2021-11-28T01:35:58.973000Z",
"spacegroup": 71
}
]
}