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{
"id": "mp-1106094",
"created_at": "2022-09-04T14:39:25.037690Z",
"structure_string": "K4 C4 O12\n1.0\n5.786966 0.000000 0.000000\n0.000000 4.005711 0.000000\n0.000000 2.531296 15.118285\nK C O\n4 4 12\ndirect\n0.473133 0.695857 0.649807 K\n0.973133 0.304143 0.850193 K\n0.526867 0.304143 0.350193 K\n0.026867 0.695857 0.149807 K\n0.970587 0.135214 0.628621 C\n0.470587 0.864786 0.871379 C\n0.029413 0.864786 0.371379 C\n0.529413 0.135214 0.128621 C\n0.961893 0.912600 0.699953 O\n0.461893 0.087400 0.800047 O\n0.038107 0.087400 0.300047 O\n0.538107 0.912600 0.199953 O\n0.781559 0.259768 0.594050 O\n0.281559 0.740232 0.905950 O\n0.218441 0.740232 0.405950 O\n0.718441 0.259768 0.094050 O\n0.167490 0.226376 0.595094 O\n0.667490 0.773624 0.904906 O\n0.832510 0.773624 0.404906 O\n0.332510 0.226376 0.095094 O\n",
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"formula_full": "K4 C4 O12",
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},
{
"id": "mp-1234281",
"created_at": "2022-09-04T14:39:05.533495Z",
"structure_string": "Ca1 Mn6 O5 F7\n1.0\n-4.410763 4.719089 3.070494\n0.858115 5.758449 -3.230321\n-5.161013 -0.838061 -3.037371\nCa Mn O F\n1 6 5 7\ndirect\n0.650718 0.847699 0.359955 Ca\n0.842843 0.590459 0.757339 Mn\n0.672834 0.357577 0.331804 Mn\n0.320494 0.623555 0.746563 Mn\n0.159313 0.312477 0.322926 Mn\n0.496488 0.078677 0.954788 Mn\n0.993248 0.041935 0.943756 Mn\n0.611320 0.584754 0.592975 O\n0.971146 0.246072 0.187608 O\n0.708476 0.102689 0.093139 O\n0.021968 0.764080 0.832074 O\n0.355368 0.046190 0.246179 O\n0.653768 0.066428 0.642561 F\n0.331073 0.392537 0.984441 F\n0.303580 0.966240 0.826459 F\n0.353080 0.407473 0.459752 F\n0.651131 0.616665 0.087268 F\n0.002936 0.271959 0.680828 F\n0.983548 0.609616 0.387084 F\n",
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"formula_full": "Ca1 Mn6 O5 F7",
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"formula_anonymous": "AB5C6D7",
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"spacegroup": 1
},
{
"id": "mp-35264",
"created_at": "2022-09-04T14:39:41.072902Z",
"structure_string": "Pr5 Ag1 Se8\n1.0\n-4.478242 4.478242 4.547089\n4.478242 -4.478242 4.547089\n4.478242 4.478242 -4.547089\nPr Ag Se\n5 1 8\ndirect\n0.378174 0.761569 0.879021 Pr\n0.500847 0.621826 0.383395 Pr\n0.882548 0.499153 0.120979 Pr\n0.238431 0.117452 0.616605 Pr\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.272055 0.883563 0.248194 Se\n0.976140 0.727945 0.611508 Se\n0.609680 0.504717 0.742294 Se\n0.495283 0.237577 0.104963 Se\n0.132614 0.390320 0.895037 Se\n0.116437 0.364632 0.388492 Se\n0.635368 0.023860 0.751806 Se\n0.762423 0.867386 0.257706 Se\n",
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],
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"density": 6.574060960278433,
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"volume": 364.7611393112402,
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"formula_full": "Pr5 Ag1 Se8",
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"energy": -82.04152773,
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"spacegroup": 82
},
{
"id": "mp-1198619",
"created_at": "2022-09-04T14:39:43.092085Z",
"structure_string": "V16 Ag16 I32 O128\n1.0\n0.000000 10.902387 0.000000\n0.000000 0.000000 14.153317\n18.428205 0.000000 0.000000\nV Ag I O\n16 16 32 128\ndirect\n0.731880 0.758730 0.391429 V\n0.768120 0.758730 0.108571 V\n0.268120 0.741270 0.891429 V\n0.231880 0.741270 0.608571 V\n0.268120 0.241270 0.608571 V\n0.231880 0.241270 0.891429 V\n0.731880 0.258730 0.108571 V\n0.768120 0.258730 0.391429 V\n0.736255 0.002546 0.389554 V\n0.763745 0.002546 0.110446 V\n0.263746 0.497454 0.889554 V\n0.236255 0.497454 0.610446 V\n0.263746 0.997454 0.610446 V\n0.236255 0.997454 0.889554 V\n0.736255 0.502546 0.110446 V\n0.763745 0.502546 0.389554 V\n0.254337 0.512290 0.366388 Ag\n0.245663 0.512290 0.133612 Ag\n0.745663 0.987710 0.866388 Ag\n0.754337 0.987710 0.633612 Ag\n0.745663 0.487710 0.633612 Ag\n0.754337 0.487710 0.866388 Ag\n0.254337 0.012290 0.133612 Ag\n0.245663 0.012290 0.366388 Ag\n0.263036 0.742290 0.359914 Ag\n0.236964 0.742290 0.140086 Ag\n0.736964 0.757710 0.859914 Ag\n0.763036 0.757710 0.640086 Ag\n0.736964 0.257710 0.640086 Ag\n0.763036 0.257710 0.859914 Ag\n0.263036 0.242290 0.140086 Ag\n0.236964 0.242290 0.359914 Ag\n0.012153 0.623609 0.287032 I\n0.487847 0.623609 0.212968 I\n0.987847 0.876391 0.787032 I\n0.512153 0.876391 0.712968 I\n0.987847 0.376391 0.712968 I\n0.512153 0.376391 0.787032 I\n0.012153 0.123609 0.212968 I\n0.487847 0.123609 0.287032 I\n0.499143 0.623243 0.487069 I\n0.000857 0.623243 0.012931 I\n0.500857 0.876757 0.987069 I\n-0.000857 0.876757 0.512931 I\n0.500857 0.376757 0.512931 I\n-0.000857 0.376757 0.987069 I\n0.499143 0.123243 0.012931 I\n0.000857 0.123243 0.487069 I\n0.980602 0.877508 0.294742 I\n0.519398 0.877508 0.205258 I\n0.019398 0.622492 0.794742 I\n0.480602 0.622492 0.705258 I\n0.019398 0.122492 0.705258 I\n0.480602 0.122492 0.794742 I\n0.980602 0.377508 0.205258 I\n0.519398 0.377508 0.294742 I\n0.542119 0.125351 0.516550 I\n0.957881 0.125351 0.983450 I\n0.457881 0.374649 0.016550 I\n0.042119 0.374649 0.483450 I\n0.457881 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"formula_full": "V16 Ag16 I32 O128",
"formula_reduced": "VAg(IO4)2",
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"spacegroup": 56
},
{
"id": "mp-3335",
"created_at": "2022-09-04T14:39:49.935313Z",
"structure_string": "Sm4 Ti4 O14\n1.0\n0.000000 5.154984 5.154984\n5.154984 0.000000 5.154984\n5.154984 5.154984 0.000000\nSm Ti O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Sm\n0.125000 0.625000 0.125000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.125000 0.125000 Sm\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.548130 0.951870 0.548130 O\n0.298130 0.701870 0.298130 O\n0.548130 0.548130 0.951870 O\n0.951870 0.548130 0.548130 O\n0.548130 0.951870 0.951870 O\n0.951870 0.951870 0.548130 O\n0.951870 0.548130 0.951870 O\n0.701870 0.298130 0.298130 O\n0.298130 0.701870 0.701870 O\n0.701870 0.298130 0.701870 O\n0.298130 0.298130 0.701870 O\n0.701870 0.701870 0.298130 O\n",
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{
"id": "mp-1046462",
"created_at": "2022-09-04T14:39:23.539358Z",
"structure_string": "Sr2 Mn2 P4 O16\n1.0\n5.745377 0.000000 0.000000\n-1.150661 6.959347 0.000000\n-1.833323 -3.446631 8.163075\nSr Mn P O\n2 2 4 16\ndirect\n0.248902 0.767800 0.038445 Sr\n0.751098 0.232200 0.961555 Sr\n0.678090 0.836264 0.552809 Mn\n0.321910 0.163736 0.447191 Mn\n0.400841 0.434814 0.237570 P\n0.599159 0.565186 0.762430 P\n0.849945 0.024740 0.302736 P\n0.150055 0.975260 0.697264 P\n0.826475 0.561976 0.882524 O\n0.631299 0.465033 0.183734 O\n0.642873 0.782003 0.739385 O\n0.939271 0.093962 0.702842 O\n0.368701 0.534967 0.816266 O\n0.983405 0.755738 0.565685 O\n0.016595 0.244262 0.434315 O\n0.278819 0.987732 0.864632 O\n0.357127 0.217997 0.260615 O\n0.721181 0.012268 0.135368 O\n0.173525 0.438024 0.117476 O\n0.424321 0.607986 0.409422 O\n0.575679 0.392014 0.590578 O\n0.645922 0.946177 0.376746 O\n0.060729 0.906038 0.297158 O\n0.354078 0.053823 0.623254 O\n",
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"formula_full": "Sr2 Mn2 P4 O16",
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{
"id": "mp-1183351",
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"structure_string": "Ba6 Nd2\n1.0\n4.263483 -7.384569 0.000000\n4.263483 7.384569 0.000000\n0.000000 0.000000 6.768577\nBa Nd\n6 2\ndirect\n0.827438 0.172562 0.750000 Ba\n0.345124 0.172562 0.750000 Ba\n0.827438 0.654876 0.750000 Ba\n0.172562 0.827438 0.250000 Ba\n0.654876 0.827438 0.250000 Ba\n0.172562 0.345124 0.250000 Ba\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n",
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],
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