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{
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{
"id": "mp-504727",
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{
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"structure_string": "La8 In4 Cu4 Se20\n1.0\n4.139409 0.000000 0.000000\n0.000000 12.259273 0.000000\n0.000000 0.000000 17.595354\nLa In Cu Se\n8 4 4 20\ndirect\n0.250000 0.137264 0.406682 La\n0.750000 0.862736 0.593318 La\n0.250000 0.637264 0.093318 La\n0.750000 0.362736 0.906682 La\n0.250000 0.477933 0.321784 La\n0.750000 0.522067 0.678216 La\n0.250000 0.977933 0.178216 La\n0.750000 0.022067 0.821784 La\n0.250000 0.191074 0.638936 In\n0.750000 0.808926 0.361064 In\n0.250000 0.691074 0.861064 In\n0.750000 0.308926 0.138936 In\n0.750000 0.924050 0.997907 Cu\n0.250000 0.575950 0.497907 Cu\n0.750000 0.424050 0.502093 Cu\n0.250000 0.075950 0.002093 Cu\n0.250000 0.483905 0.805315 Se\n0.750000 0.516095 0.194685 Se\n0.250000 0.983905 0.694685 Se\n0.750000 0.016095 0.305315 Se\n0.250000 0.392544 0.036673 Se\n0.750000 0.607456 0.963327 Se\n0.250000 0.892544 0.463327 Se\n0.750000 0.107456 0.536673 Se\n0.250000 0.181889 0.886071 Se\n0.750000 0.318111 0.386071 Se\n0.250000 0.681889 0.613929 Se\n0.750000 0.818111 0.113929 Se\n0.750000 0.101059 0.076700 Se\n0.250000 0.898941 0.923300 Se\n0.750000 0.601059 0.423300 Se\n0.250000 0.398941 0.576700 Se\n0.750000 0.260017 0.728935 Se\n0.250000 0.739983 0.271065 Se\n0.750000 0.760017 0.771065 Se\n0.250000 0.239983 0.228935 Se\n",
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"volume": 892.8963852283413,
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"formula_full": "La8 In4 Cu4 Se20",
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"spacegroup": 62
},
{
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"structure_string": "Y1 B2 Rh2 C1\n1.0\n-1.903314 1.903314 5.173995\n1.903314 -1.903314 5.173995\n1.903314 1.903314 -5.173995\nY B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.355367 0.355367 0.000000 B\n0.644633 0.644633 0.000000 B\n0.250000 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n0.500000 0.500000 0.000000 C\n",
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"formula_full": "Y1 B2 Rh2 C1",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 139
},
{
"id": "mp-23102",
"created_at": "2022-09-04T14:42:19.694429Z",
"structure_string": "Sr2 Cu1 Cl2 O2\n1.0\n-1.994805 1.994805 8.032796\n1.994805 -1.994805 8.032796\n1.994805 1.994805 -8.032796\nSr Cu Cl O\n2 1 2 2\ndirect\n0.606459 0.606459 0.000000 Sr\n0.393541 0.393541 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.182409 0.182409 0.000000 Cl\n0.817591 0.817591 0.000000 Cl\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 7,
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"formula_full": "Sr2 Cu1 Cl2 O2",
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"energy": -38.21410129,
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},
{
"id": "mp-1199928",
"created_at": "2022-09-04T14:42:19.439194Z",
"structure_string": "Na4 H24 C4 N8 Cl4 O8\n1.0\n5.255093 0.000000 0.000000\n0.000000 6.668384 0.000000\n0.000000 0.000000 17.502482\nNa H C N Cl O\n4 24 4 8 4 8\ndirect\n0.311492 0.515055 0.000000 Na\n0.811492 0.484945 0.500000 Na\n0.307940 0.990622 0.000000 Na\n0.807940 0.009378 0.500000 Na\n0.733020 0.243638 0.044061 H\n0.733020 0.243638 0.955939 H\n0.233020 0.756362 0.455939 H\n0.233020 0.756362 0.544061 H\n0.845338 0.758624 0.043126 H\n0.845338 0.758624 0.956874 H\n0.345338 0.241376 0.456874 H\n0.345338 0.241376 0.543126 H\n0.764240 0.030596 0.321631 H\n0.764240 0.030596 0.678369 H\n0.264240 0.969404 0.178369 H\n0.264240 0.969404 0.821631 H\n0.878743 0.148169 0.237902 H\n0.878743 0.148169 0.762098 H\n0.378743 0.851831 0.262098 H\n0.378743 0.851831 0.737902 H\n0.288323 0.477424 0.335789 H\n0.288323 0.477424 0.664211 H\n0.788323 0.522576 0.164211 H\n0.788323 0.522576 0.835789 H\n0.193346 0.382786 0.245980 H\n0.193346 0.382786 0.754020 H\n0.693346 0.617214 0.254020 H\n0.693346 0.617214 0.745980 H\n0.020274 0.255306 0.340162 C\n0.020274 0.255306 0.659838 C\n0.520274 0.744694 0.159838 C\n0.520274 0.744694 0.840162 C\n0.866756 0.141162 0.296091 N\n0.866756 0.141162 0.703909 N\n0.366756 0.858838 0.203909 N\n0.366756 0.858838 0.796091 N\n0.178077 0.383477 0.304090 N\n0.178077 0.383477 0.695910 N\n0.678077 0.616523 0.195910 N\n0.678077 0.616523 0.804090 N\n0.067230 0.257325 0.119414 Cl\n0.067230 0.257325 0.880586 Cl\n0.567230 0.742675 0.380586 Cl\n0.567230 0.742675 0.619414 Cl\n0.615166 0.249480 0.000000 O\n0.115166 0.750520 0.500000 O\n0.966875 0.756485 0.000000 O\n0.466875 0.243515 0.500000 O\n0.015090 0.243717 0.412868 O\n0.015090 0.243717 0.587132 O\n0.515090 0.756283 0.087132 O\n0.515090 0.756283 0.912868 O\n",
"nsites": 52,
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"elements": [
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],
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"density_atomic": 0.08478181252072489,
"volume": 613.3390930665538,
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"formula_full": "Na4 H24 C4 N8 Cl4 O8",
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"spacegroup": 31
},
{
"id": "mp-1078952",
"created_at": "2022-09-04T14:42:18.535571Z",
"structure_string": "Mg1 N6 Cl2\n1.0\n0.000000 4.146343 4.146343\n4.146343 0.000000 4.146343\n4.146343 4.146343 0.000000\nMg N Cl\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.734163 0.265837 0.265837 N\n0.734163 0.734163 0.265837 N\n0.265837 0.734163 0.265837 N\n0.265837 0.265837 0.734163 N\n0.734163 0.265837 0.734163 N\n0.265837 0.734163 0.734163 N\n0.750000 0.750000 0.750000 Cl\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 9,
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"elements": [
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"density": 2.087783671863308,
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"volume": 142.5691868110452,
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"formula_full": "Mg1 N6 Cl2",
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"energy": -28.30592491,
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},
{
"id": "mp-1103601",
"created_at": "2022-09-04T14:42:19.462193Z",
"structure_string": "Fe2 Si2 Bi1 O9\n1.0\n-2.601905 -4.492278 0.529533\n-2.601905 4.492278 0.529533\n0.085339 0.000000 -8.042622\nFe Si Bi O\n2 2 1 9\ndirect\n0.652896 0.326699 0.998999 Fe\n0.326699 0.652896 0.998999 Fe\n0.868510 0.526196 0.641747 Si\n0.526196 0.868510 0.641747 Si\n0.081876 0.081876 0.270248 Bi\n0.027745 0.390380 0.133551 O\n0.390380 0.027745 0.133551 O\n0.683691 0.683691 0.141672 O\n0.949084 0.572425 0.847368 O\n0.572425 0.949084 0.847368 O\n0.341737 0.341737 0.864954 O\n0.169971 0.673840 0.556774 O\n0.673840 0.169971 0.556774 O\n0.672950 0.672950 0.572249 O\n",
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"formula_full": "Fe2 Si2 Bi1 O9",
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{
"id": "mp-1104160",
"created_at": "2022-09-04T14:42:18.758289Z",
"structure_string": "Pr10 Ir4\n1.0\n3.380132 8.418677 0.000000\n-3.380132 8.418677 0.000000\n0.000000 0.890203 7.322303\nPr Ir\n10 4\ndirect\n0.018053 0.797107 0.919832 Pr\n0.202893 0.981947 0.580168 Pr\n0.981947 0.202893 0.080168 Pr\n0.797107 0.018053 0.419832 Pr\n0.349580 0.215193 0.815845 Pr\n0.784807 0.650420 0.684155 Pr\n0.650420 0.784807 0.184155 Pr\n0.215193 0.349580 0.315845 Pr\n0.567842 0.432158 0.750000 Pr\n0.432158 0.567842 0.250000 Pr\n0.179073 0.598442 0.573933 Ir\n0.401558 0.820927 0.926067 Ir\n0.820927 0.401558 0.426067 Ir\n0.598442 0.179073 0.073933 Ir\n",
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"formula_full": "Pr10 Ir4",
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{
"id": "mp-13614",
"created_at": "2022-09-04T14:42:20.314199Z",
"structure_string": "Rb8 Be12 Cd8 F48\n1.0\n10.619650 0.000000 0.000000\n0.000000 10.619650 0.000000\n0.000000 0.000000 10.619650\nRb Be Cd F\n8 12 8 48\ndirect\n0.056988 0.056988 0.056988 Rb\n0.443012 0.943012 0.556988 Rb\n0.556988 0.443012 0.943012 Rb\n0.943012 0.556988 0.443012 Rb\n0.296546 0.296546 0.296546 Rb\n0.203454 0.703454 0.796546 Rb\n0.796546 0.203454 0.703454 Rb\n0.703454 0.796546 0.203454 Rb\n0.624597 0.474352 0.261930 Be\n0.875403 0.525648 0.761930 Be\n0.375403 0.974352 0.238070 Be\n0.124597 0.025648 0.738070 Be\n0.974352 0.238070 0.375403 Be\n0.738070 0.124597 0.025648 Be\n0.238070 0.375403 0.974352 Be\n0.525648 0.761930 0.875403 Be\n0.761930 0.875403 0.525648 Be\n0.025648 0.738070 0.124597 Be\n0.474352 0.261930 0.624597 Be\n0.261930 0.624597 0.474352 Be\n0.579060 0.579060 0.579060 Cd\n0.920940 0.420940 0.079060 Cd\n0.079060 0.920940 0.420940 Cd\n0.420940 0.079060 0.920940 Cd\n0.837651 0.837651 0.837651 Cd\n0.662349 0.162349 0.337651 Cd\n0.337651 0.662349 0.162349 Cd\n0.162349 0.337651 0.662349 Cd\n0.397592 0.666865 0.511474 F\n0.429735 0.837248 0.240547 F\n0.070265 0.162752 0.740547 F\n0.837248 0.240547 0.429735 F\n0.975569 0.431030 0.709954 F\n0.524431 0.568970 0.209954 F\n0.209954 0.524431 0.568970 F\n0.568970 0.209954 0.524431 F\n0.931030 0.790046 0.024431 F\n0.709954 0.975569 0.431030 F\n0.431030 0.709954 0.975569 F\n0.290046 0.475569 0.068970 F\n0.790046 0.024431 0.931030 F\n0.068970 0.290046 0.475569 F\n0.024431 0.931030 0.790046 F\n0.475569 0.068970 0.290046 F\n0.666865 0.511474 0.397592 F\n0.929735 0.662752 0.759453 F\n0.511474 0.397592 0.666865 F\n0.988526 0.602408 0.166865 F\n0.897592 0.833135 0.488526 F\n0.488526 0.897592 0.833135 F\n0.102408 0.333135 0.011474 F\n0.602408 0.166865 0.988526 F\n0.011474 0.102408 0.333135 F\n0.166865 0.988526 0.602408 F\n0.333135 0.011474 0.102408 F\n0.833135 0.488526 0.897592 F\n0.739193 0.485069 0.170111 F\n0.170111 0.739193 0.485069 F\n0.485069 0.170111 0.739193 F\n0.014931 0.829889 0.239193 F\n0.670111 0.760807 0.514931 F\n0.514931 0.670111 0.760807 F\n0.329889 0.260807 0.985069 F\n0.829889 0.239193 0.014931 F\n0.985069 0.329889 0.260807 F\n0.239193 0.014931 0.829889 F\n0.260807 0.985069 0.329889 F\n0.760807 0.514931 0.670111 F\n0.570265 0.337248 0.259453 F\n0.259453 0.570265 0.337248 F\n0.337248 0.259453 0.570265 F\n0.162752 0.740547 0.070265 F\n0.759453 0.929735 0.662752 F\n0.740547 0.070265 0.162752 F\n0.240547 0.429735 0.837248 F\n0.662752 0.759453 0.929735 F\n",
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],
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"formula_full": "Rb8 Be12 Cd8 F48",
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},
{
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{
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