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{
"id": "mp-13191",
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"structure_string": "Sc6 Re1 O12\n1.0\n3.979435 -4.671438 0.000000\n3.979435 4.671438 0.000000\n-1.504343 0.000000 5.949386\nSc Re O\n6 1 12\ndirect\n0.608263 0.144261 0.328855 Sc\n0.144261 0.328855 0.608263 Sc\n0.328855 0.608263 0.144261 Sc\n0.391737 0.855739 0.671145 Sc\n0.855739 0.671145 0.391737 Sc\n0.671145 0.391737 0.855739 Sc\n0.000000 0.000000 0.000000 Re\n0.822218 0.413188 0.581990 O\n0.413188 0.581990 0.822218 O\n0.581990 0.822218 0.413188 O\n0.177782 0.586812 0.418010 O\n0.586812 0.418010 0.177782 O\n0.418010 0.177782 0.586812 O\n0.303989 0.955475 0.097984 O\n0.902016 0.696011 0.044525 O\n0.044525 0.902016 0.696011 O\n0.696011 0.044525 0.902016 O\n0.097984 0.303989 0.955475 O\n0.955475 0.097984 0.303989 O\n",
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{
"id": "mp-1233669",
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"structure_string": "Mg1 Mn6 O5 F7\n1.0\n-4.947528 5.169305 2.922395\n-0.062510 5.272510 -3.155380\n-5.072855 0.033826 -3.182607\nMg Mn O F\n1 6 5 7\ndirect\n0.665885 0.812467 0.350874 Mg\n0.894178 0.681652 0.720360 Mn\n0.654745 0.325258 0.324639 Mn\n0.329430 0.691141 0.645890 Mn\n0.139919 0.280589 0.353704 Mn\n0.486261 0.056770 0.980986 Mn\n0.994370 0.028082 0.006886 Mn\n0.604116 0.520884 0.555165 O\n0.936099 0.215921 0.247217 O\n0.706822 0.106033 0.104498 O\n0.054623 0.841509 0.763846 O\n0.369570 0.953247 0.374380 O\n0.648065 0.974485 0.621182 F\n0.300318 0.409141 0.942058 F\n0.283302 0.925483 0.938730 F\n0.365075 0.426246 0.397753 F\n0.683510 0.677740 0.055261 F\n0.013646 0.323913 0.717510 F\n0.953400 0.676520 0.336559 F\n",
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"updated_at": "2021-11-28T01:39:41.021000Z",
"spacegroup": 1
},
{
"id": "mp-1196108",
"created_at": "2022-09-04T14:48:29.847155Z",
"structure_string": "Ba18 Ga18 P30\n1.0\n10.613635 -7.383031 0.000000\n10.613635 7.383031 0.000000\n5.477869 0.000000 11.711164\nBa Ga P\n18 18 30\ndirect\n0.140703 0.226315 0.649068 Ba\n0.649068 0.140703 0.226315 Ba\n0.226315 0.649068 0.140703 Ba\n0.149068 0.726315 0.640703 Ba\n0.640703 0.149068 0.726315 Ba\n0.726315 0.640703 0.149068 Ba\n0.859297 0.773685 0.350932 Ba\n0.350932 0.859297 0.773685 Ba\n0.773685 0.350932 0.859297 Ba\n0.850932 0.273685 0.359297 Ba\n0.359297 0.850932 0.273685 Ba\n0.273685 0.359297 0.850932 Ba\n0.398753 0.398753 0.398753 Ba\n0.898753 0.898753 0.898753 Ba\n0.601247 0.601247 0.601247 Ba\n0.101247 0.101247 0.101247 Ba\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.083607 0.575003 0.488713 Ga\n0.488713 0.083607 0.575003 Ga\n0.575003 0.488713 0.083607 Ga\n0.988713 0.075003 0.583607 Ga\n0.583607 0.988713 0.075003 Ga\n0.075003 0.583607 0.988713 Ga\n0.916393 0.424997 0.511287 Ga\n0.511287 0.916393 0.424997 Ga\n0.424997 0.511287 0.916393 Ga\n0.011287 0.924997 0.416393 Ga\n0.416393 0.011287 0.924997 Ga\n0.924997 0.416393 0.011287 Ga\n0.979384 0.520616 0.250000 Ga\n0.250000 0.979384 0.520616 Ga\n0.520616 0.250000 0.979384 Ga\n0.750000 0.020616 0.479384 Ga\n0.479384 0.750000 0.020616 Ga\n0.020616 0.479384 0.750000 Ga\n0.109753 0.446868 0.377211 P\n0.377211 0.109753 0.446868 P\n0.446868 0.377211 0.109753 P\n0.877211 0.946868 0.609753 P\n0.609753 0.877211 0.946868 P\n0.946868 0.609753 0.877211 P\n0.890247 0.553132 0.622789 P\n0.622789 0.890247 0.553132 P\n0.553132 0.622789 0.890247 P\n0.122789 0.053132 0.390247 P\n0.390247 0.122789 0.053132 P\n0.053132 0.390247 0.122789 P\n0.205168 0.471606 0.614383 P\n0.614383 0.205168 0.471606 P\n0.471606 0.614383 0.205168 P\n0.114383 0.971606 0.705168 P\n0.705168 0.114383 0.971606 P\n0.971606 0.705168 0.114383 P\n0.794832 0.528394 0.385617 P\n0.385617 0.794832 0.528394 P\n0.528394 0.385617 0.794832 P\n0.885617 0.028394 0.294832 P\n0.294832 0.885617 0.028394 P\n0.028394 0.294832 0.885617 P\n0.624533 0.875467 0.250000 P\n0.250000 0.624533 0.875467 P\n0.875467 0.250000 0.624533 P\n0.750000 0.375467 0.124533 P\n0.124533 0.750000 0.375467 P\n0.375467 0.124533 0.750000 P\n",
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"volume": 1835.3922715860008,
"volume_molar": 16.746955468647037,
"formula_full": "Ba18 Ga18 P30",
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"spacegroup": 167
},
{
"id": "mp-1256333",
"created_at": "2022-09-04T14:48:27.223320Z",
"structure_string": "Al20 Cu12 Si24 O84 F24\n1.0\n14.570602 0.000201 -0.000101\n0.000156 8.924857 -0.000015\n-0.000084 -0.000029 14.059321\nAl Cu Si O F\n20 12 24 84 24\ndirect\n0.197269 0.379391 0.952974 Al\n0.532428 0.365890 0.952562 Al\n0.863685 0.372985 0.952804 Al\n0.300891 0.865936 0.547444 Al\n0.636052 0.879384 0.547037 Al\n0.969641 0.872980 0.547201 Al\n0.037267 0.143085 0.453384 Al\n0.360961 0.140261 0.455692 Al\n0.296053 0.856906 0.953399 Al\n0.972379 0.859754 0.955685 Al\n0.472382 0.640249 0.044301 Al\n0.796063 0.643128 0.046594 Al\n0.136067 0.620616 0.452973 Al\n0.469653 0.627017 0.452814 Al\n0.800906 0.634102 0.452554 Al\n0.032430 0.134086 0.047441 Al\n0.363684 0.127016 0.047209 Al\n0.697284 0.120609 0.047033 Al\n0.537282 0.356868 0.546616 Al\n0.860952 0.359749 0.544293 Al\n0.285267 0.842621 0.748959 Cu\n0.616135 0.845046 0.752407 Cu\n0.953492 0.850066 0.750882 Cu\n0.116198 0.654905 0.247610 Cu\n0.453488 0.649850 0.249132 Cu\n0.785312 0.657426 0.251034 Cu\n0.217137 0.345119 0.747608 Cu\n0.548048 0.342520 0.751051 Cu\n0.879862 0.350140 0.749134 Cu\n0.048044 0.157397 0.248951 Cu\n0.379848 0.149930 0.250879 Cu\n0.717192 0.154926 0.252385 Cu\n0.032091 0.553257 0.849494 Si\n0.367329 0.553169 0.851310 Si\n0.696590 0.559645 0.851223 Si\n0.137152 0.054514 0.851674 Si\n0.468633 0.050592 0.852014 Si\n0.808706 0.056920 0.856682 Si\n0.196164 0.945513 0.351677 Si\n0.524631 0.943079 0.356686 Si\n0.864682 0.949392 0.352002 Si\n0.301249 0.446750 0.349503 Si\n0.636752 0.440308 0.351226 Si\n0.966001 0.446832 0.351306 Si\n0.308722 0.443108 0.143317 Si\n0.637184 0.445538 0.148312 Si\n0.968669 0.449386 0.147988 Si\n0.136718 0.059770 0.648765 Si\n0.465972 0.053167 0.648694 Si\n0.801224 0.053280 0.650516 Si\n0.196597 0.940259 0.148773 Si\n0.532116 0.946718 0.150512 Si\n0.867359 0.946829 0.148684 Si\n0.024619 0.556893 0.643309 Si\n0.364661 0.550630 0.647989 Si\n0.696152 0.554452 0.648311 Si\n0.257676 0.481508 0.243793 O\n0.586561 0.490585 0.249365 O\n0.912486 0.479155 0.249622 O\n0.172435 0.763543 0.348017 O\n0.504306 0.757146 0.350586 O\n0.844306 0.761290 0.352072 O\n0.009394 0.738330 0.850108 O\n0.343076 0.736445 0.849951 O\n0.675664 0.738297 0.845191 O\n0.329060 0.257169 0.149428 O\n0.660926 0.263571 0.151987 O\n0.989048 0.261272 0.147934 O\n0.096918 0.038647 0.349877 O\n0.425264 0.036663 0.354178 O\n0.763222 0.022057 0.340349 O\n0.062032 0.546500 0.350157 O\n0.403643 0.534662 0.350652 O\n0.733854 0.542367 0.352364 O\n0.233824 0.957706 0.647631 O\n0.561997 0.953474 0.649860 O\n0.903607 0.965338 0.649363 O\n0.070132 0.522037 0.159639 O\n0.408092 0.536682 0.145819 O\n0.736414 0.538698 0.150088 O\n0.099490 0.042331 0.147633 O\n0.429725 0.034645 0.149363 O\n0.771330 0.046509 0.149847 O\n0.157614 0.238387 0.654782 O\n0.490207 0.236427 0.650045 O\n0.823934 0.238336 0.649873 O\n0.323957 0.261679 0.350118 O\n0.657664 0.261691 0.345190 O\n0.990242 0.263546 0.349934 O\n0.263099 0.985793 0.442290 O\n0.580062 0.974792 0.450810 O\n0.932626 0.992665 0.441586 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F\n0.038385 0.766377 0.465937 F\n0.369879 0.750741 0.469604 F\n0.702020 0.754644 0.469137 F\n0.294949 0.233626 0.965939 F\n0.631315 0.245347 0.969142 F\n0.963459 0.249281 0.969593 F\n",
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{
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{
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"structure_string": "Ni12 W12 C2\n1.0\n0.000000 5.462266 5.462266\n5.462266 0.000000 5.462266\n5.462266 5.462266 0.000000\nNi W C\n12 12 2\ndirect\n0.416658 0.416658 0.750026 Ni\n0.416658 0.750026 0.416658 Ni\n0.750026 0.416658 0.416658 Ni\n0.416658 0.416658 0.416658 Ni\n0.833342 0.833342 0.499974 Ni\n0.833342 0.499974 0.833342 Ni\n0.499974 0.833342 0.833342 Ni\n0.833342 0.833342 0.833342 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n0.051534 0.051534 0.448466 W\n0.448466 0.051534 0.448466 W\n0.051534 0.448466 0.448466 W\n0.448466 0.448466 0.051534 W\n0.051534 0.448466 0.051534 W\n0.448466 0.051534 0.051534 W\n0.198466 0.198466 0.801534 W\n0.801534 0.198466 0.801534 W\n0.198466 0.801534 0.801534 W\n0.801534 0.801534 0.198466 W\n0.198466 0.801534 0.198466 W\n0.801534 0.198466 0.198466 W\n0.250000 0.250000 0.250000 C\n0.000000 0.000000 0.000000 C\n",
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