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{
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{
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"structure_string": "Sr4 Y2 Ga2 Sn4 O14\n1.0\n5.737270 -0.100821 -1.325628\n-0.438045 5.918115 -1.466902\n-0.092273 -0.279932 12.792014\nSr Y Ga Sn O\n4 2 2 4 14\ndirect\n0.112652 0.180229 0.346219 Sr\n0.841313 0.800477 0.682059 Sr\n0.613942 0.611723 0.351062 Sr\n0.353205 0.372851 0.677166 Sr\n0.473949 0.523664 0.997650 Y\n0.980101 0.023236 0.996381 Y\n0.236706 0.812931 0.523314 Ga\n0.748580 0.204349 0.517908 Ga\n0.422883 0.939364 0.847454 Sn\n0.061460 0.609427 0.174692 Sn\n0.918989 0.430309 0.856968 Sn\n0.550388 0.078131 0.116234 Sn\n0.774797 0.359157 0.074325 O\n0.918012 0.873901 0.505700 O\n0.257620 0.303191 0.105883 O\n0.807695 0.377369 0.684083 O\n0.744086 0.076426 0.838588 O\n0.279608 0.242535 0.839832 O\n0.408351 0.063648 0.504577 O\n0.116720 0.786133 0.861295 O\n0.591108 0.639793 0.862053 O\n0.328714 0.786527 0.673053 O\n0.318230 0.544358 0.444096 O\n0.686756 0.220132 0.279245 O\n0.848716 0.849228 0.106745 O\n0.338329 0.778445 0.123782 O\n",
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"formula_full": "Sr4 Y2 Ga2 Sn4 O14",
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{
"id": "mp-705379",
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"structure_string": "Li5 Co9 P16 O56\n1.0\n9.752754 -0.045857 4.427393\n-3.846339 8.750302 1.116307\n0.035172 0.007707 12.626727\nLi Co P O\n5 9 16 56\ndirect\n0.796911 0.142684 0.683782 Li\n0.492597 0.051233 0.914019 Li\n0.468372 0.072496 0.424819 Li\n0.985711 0.558181 0.412011 Li\n0.329905 0.649408 0.166531 Li\n0.000997 0.998825 0.002367 Co\n0.294221 0.692174 0.922752 Co\n0.807336 0.202233 0.415710 Co\n0.444777 0.446327 0.317715 Co\n0.556284 0.555926 0.689522 Co\n0.939665 0.933659 0.802065 Co\n0.191254 0.788119 0.581702 Co\n0.705703 0.305132 0.073141 Co\n0.062029 0.060668 0.201205 Co\n0.408691 0.209195 0.131208 P\n0.082393 0.291846 0.373310 P\n0.233555 0.534076 0.727295 P\n0.448578 0.768010 0.338245 P\n0.588396 0.788690 0.869676 P\n0.727886 0.037111 0.228139 P\n0.954668 0.259839 0.841591 P\n0.772454 0.456596 0.268948 P\n0.315268 0.368771 0.984007 P\n0.902247 0.710889 0.630111 P\n0.182577 0.130004 0.515387 P\n0.046282 0.730281 0.157689 P\n0.682443 0.633459 0.021155 P\n0.562204 0.230270 0.649113 P\n0.812752 0.877672 0.485826 P\n0.276773 0.965670 0.770633 P\n0.630930 0.855784 0.278221 O\n0.890281 0.051908 0.154610 O\n0.699584 0.100713 0.338160 O\n0.200904 0.602493 0.833350 O\n0.975683 0.774088 0.709085 O\n0.176711 0.595544 0.645797 O\n0.018599 0.668167 0.535374 O\n0.519491 0.723687 0.790489 O\n0.680416 0.726093 0.531621 O\n0.562015 0.600542 0.151143 O\n0.608395 0.651512 0.934964 O\n0.807528 0.391338 0.161174 O\n0.010651 0.226101 0.293884 O\n0.612901 0.177927 0.736192 O\n0.901593 0.861421 0.560262 O\n0.864319 0.640137 0.221433 O\n0.893582 0.331415 0.942014 O\n0.741763 0.591957 0.704340 O\n0.819414 0.790223 0.972296 O\n0.334991 0.908118 0.851032 O\n0.178376 0.212134 0.033567 O\n0.743018 0.923467 0.800020 O\n0.608159 0.428510 0.342403 O\n0.397240 0.786661 0.246195 O\n0.900680 0.266206 0.750139 O\n0.315470 0.281596 0.472943 O\n0.067875 0.898607 0.109264 O\n0.135972 0.352718 0.777815 O\n0.107729 0.668218 0.049993 O\n0.273389 0.502331 0.015913 O\n0.777364 0.015788 0.514175 O\n0.419427 0.599741 0.390580 O\n0.232881 0.000917 0.485944 O\n0.115523 0.955950 0.846711 O\n0.474266 0.271106 0.213874 O\n0.233289 0.426488 0.303589 O\n0.396225 0.353359 0.064862 O\n0.933952 0.094381 0.896330 O\n0.064958 0.088226 0.650417 O\n0.100685 0.706331 0.247538 O\n0.839577 0.405335 0.346099 O\n0.291036 0.896395 0.666699 O\n0.949205 0.316740 0.471480 O\n0.600989 0.400811 0.610453 O\n0.922482 0.910507 0.349963 O\n0.248489 0.084580 0.200980 O\n0.423272 0.397296 0.851365 O\n0.612890 0.173882 0.533799 O\n0.392033 0.841850 0.440509 O\n0.728001 0.501394 0.995899 O\n0.464570 0.821971 0.968113 O\n0.667048 0.100672 0.153299 O\n0.098651 0.150643 0.437437 O\n0.525480 0.170555 0.033413 O\n0.379912 0.146854 0.712503 O\n0.395798 0.552104 0.658794 O\n",
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"formula_full": "Li5 Co9 P16 O56",
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{
"id": "mp-761242",
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"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.287988 0.000000 0.000000\n-0.023720 -9.034206 0.000000\n2.388285 4.479276 10.152943\nLi Fe B O\n5 8 8 24\ndirect\n0.832981 0.177714 0.345116 Li\n0.638052 0.294642 0.589025 Li\n0.385564 0.044060 0.091830 Li\n0.890520 0.545026 0.094431 Li\n0.574045 0.906950 0.838215 Li\n0.600945 0.589776 0.872676 Fe\n0.902226 0.888428 0.116556 Fe\n0.152761 0.485610 0.624726 Fe\n0.335753 0.004719 0.364031 Fe\n0.656679 0.977776 0.622323 Fe\n0.844550 0.519887 0.361771 Fe\n0.089976 0.108182 0.873907 Fe\n0.392343 0.400736 0.120473 Fe\n0.364362 0.352289 0.374352 B\n0.103528 0.775298 0.871704 B\n0.844535 0.855661 0.369756 B\n0.600633 0.260776 0.874243 B\n0.145963 0.148799 0.620428 B\n0.393108 0.729879 0.119845 B\n0.652943 0.636730 0.618072 B\n0.900214 0.231214 0.131210 B\n0.865472 0.785151 0.907945 O\n0.532723 0.520489 0.646946 O\n0.763267 0.110539 0.142224 O\n0.493017 0.227850 0.389952 O\n0.118197 0.381803 0.407711 O\n0.198964 0.624002 0.812415 O\n0.738166 0.390962 0.879021 O\n0.945455 0.963984 0.327895 O\n0.304368 0.885553 0.159938 O\n0.387937 0.122204 0.589373 O\n0.019849 0.279769 0.608643 O\n0.628800 0.708592 0.079887 O\n0.382165 0.275214 0.924189 O\n0.638805 0.898933 0.431604 O\n0.688121 0.103750 0.821349 O\n0.027846 0.045880 0.659505 O\n0.249138 0.604214 0.118126 O\n0.806270 0.386669 0.166053 O\n0.869700 0.592469 0.562544 O\n0.569708 0.785389 0.646378 O\n0.943728 0.710291 0.350504 O\n0.252068 0.912101 0.893735 O\n0.474144 0.457537 0.332884 O\n0.131512 0.209093 0.090920 O\n",
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{
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{
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"structure_string": "Sb4 Cl13 F7\n1.0\n7.854180 0.000000 0.000000\n-3.892196 -9.514530 0.000000\n-3.889521 0.018172 -9.516518\nSb Cl F\n4 13 7\ndirect\n0.043048 0.263959 0.829976 Sb\n0.950616 0.736683 0.171194 Sb\n0.218908 0.172657 0.267656 Sb\n0.781258 0.829062 0.736649 Sb\n0.927917 0.296289 0.587676 Cl\n0.042312 0.702638 0.412478 Cl\n0.748044 0.230832 0.857457 Cl\n0.657800 0.767566 0.138875 Cl\n0.300691 0.098086 0.499594 Cl\n0.720501 0.901562 0.504461 Cl\n0.331290 0.414526 0.300109 Cl\n0.633355 0.587486 0.702940 Cl\n0.211564 0.496571 0.901524 Cl\n0.815499 0.504602 0.096608 Cl\n0.493974 0.167785 0.235372 Cl\n0.892812 0.138213 0.229713 Cl\n0.521532 0.860662 0.768103 Cl\n0.129232 0.199173 0.039342 F\n0.894698 0.801984 0.957941 F\n0.937358 0.041122 0.802419 F\n0.087735 0.955783 0.198031 F\n0.273024 0.238841 0.833689 F\n0.200744 0.760879 0.166636 F\n0.037086 0.833040 0.761557 F\n",
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{
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{
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"structure_string": "Li16 Mn18 O36\n1.0\n6.545379 0.000000 0.000000\n0.850565 6.491627 0.000000\n1.266377 1.131779 16.294549\nLi Mn O\n16 18 36\ndirect\n0.087822 0.415954 0.247868 Li\n0.084387 0.424300 0.580671 Li\n0.080532 0.408953 0.922151 Li\n0.265232 0.246609 0.413758 Li\n0.247826 0.247736 0.747367 Li\n0.418417 0.081555 0.253134 Li\n0.427978 0.087547 0.574683 Li\n0.407870 0.080449 0.923461 Li\n0.567935 0.929046 0.086370 Li\n0.745675 0.752179 0.251461 Li\n0.576545 0.910586 0.757673 Li\n0.756999 0.762735 0.571552 Li\n0.928009 0.568083 0.086384 Li\n0.908952 0.602878 0.408394 Li\n0.745916 0.745663 0.924046 Li\n0.910670 0.579771 0.755847 Li\n0.507548 0.511873 0.498982 Mn\n0.830687 0.162163 0.834800 Mn\n0.998926 0.999912 0.665441 Mn\n0.996818 0.996759 0.003032 Mn\n0.998540 0.999878 0.333297 Mn\n0.169267 0.836509 0.167754 Mn\n0.327705 0.660350 0.000919 Mn\n0.183286 0.844272 0.496040 Mn\n0.338046 0.668799 0.333278 Mn\n0.162125 0.830192 0.834668 Mn\n0.500872 0.499785 0.165659 Mn\n0.327692 0.666396 0.667660 Mn\n0.661121 0.327754 0.000925 Mn\n0.664450 0.327806 0.333383 Mn\n0.496481 0.496073 0.833935 Mn\n0.664688 0.329732 0.667579 Mn\n0.835965 0.168543 0.168033 Mn\n0.839598 0.178153 0.496381 Mn\n0.102592 0.100376 0.223160 O\n0.050678 0.719469 0.299597 O\n0.120695 0.122723 0.534394 O\n0.218559 0.558890 0.131046 O\n0.044362 0.720679 0.628901 O\n0.112477 0.111822 0.870220 O\n0.281109 0.939889 0.035476 O\n0.047142 0.713188 0.964911 O\n0.225079 0.561176 0.463629 O\n0.276236 0.953514 0.366739 O\n0.382688 0.385100 0.296838 O\n0.215794 0.546987 0.798969 O\n0.277529 0.944296 0.705352 O\n0.451212 0.784318 0.202460 O\n0.383002 0.384306 0.633492 O\n0.559311 0.219492 0.129650 O\n0.610330 0.610680 0.034554 O\n0.449391 0.780179 0.546745 O\n0.396479 0.395871 0.944153 O\n0.556550 0.232168 0.465481 O\n0.619295 0.606745 0.367533 O\n0.447748 0.776417 0.867905 O\n0.724422 0.053247 0.292865 O\n0.548060 0.215953 0.798213 O\n0.785797 0.452079 0.200892 O\n0.597906 0.597572 0.722030 O\n0.720963 0.051968 0.625847 O\n0.941560 0.281069 0.034438 O\n0.785986 0.458249 0.538770 O\n0.713228 0.047329 0.964671 O\n0.889233 0.888157 0.130952 O\n0.950176 0.280107 0.368311 O\n0.777357 0.447625 0.867520 O\n0.910510 0.902429 0.448588 O\n0.944845 0.280605 0.703213 O\n0.880374 0.881781 0.797947 O\n",
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{
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{
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{
"id": "mp-1223069",
"created_at": "2022-09-04T14:39:43.352812Z",
"structure_string": "La4 Se7 S1\n1.0\n4.254027 0.000000 0.000000\n0.015807 8.518955 0.000000\n0.002064 0.032558 8.603085\nLa Se S\n4 7 1\ndirect\n0.275380 0.627021 0.717909 La\n0.780559 0.866758 0.279028 La\n0.718780 0.378803 0.278742 La\n0.223178 0.126849 0.723850 La\n0.319558 0.881865 0.002226 Se\n0.818958 0.618223 0.997280 Se\n0.681004 0.117528 0.998875 Se\n0.181506 0.382321 0.002533 Se\n0.757523 0.874498 0.634444 Se\n0.742478 0.375085 0.634399 Se\n0.241884 0.125229 0.365000 Se\n0.259192 0.625820 0.365714 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"Se",
"S"
],
"chemical_system": "La-S-Se",
"density": 6.073907114725372,
"density_atomic": 0.03848934017726958,
"volume": 311.7746353855858,
"volume_molar": 15.646256164080622,
"formula_full": "La4 Se7 S1",
"formula_reduced": "La4Se7S",
"formula_anonymous": "AB4C7",
"energy": -73.42691133,
"energy_per_atom": -6.118909277499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.61991133,
"band_gap": 0.1580999999999992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.012000Z",
"spacegroup": 1
}
]
}