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{
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{
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{
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"structure_string": "Ta1 In1 Se2\n1.0\n1.721572 -2.981850 0.000000\n1.721572 2.981850 0.000000\n0.000000 0.000000 9.486184\nTa In Se\n1 1 2\ndirect\n0.333333 0.666667 0.500000 Ta\n0.666667 0.333333 0.000000 In\n0.666667 0.333333 0.677506 Se\n0.666667 0.333333 0.322494 Se\n",
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{
"id": "mp-1041250",
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"structure_string": "Be12 Si12 Sb8 O48\n1.0\n8.264293 0.000000 0.000000\n0.000000 8.281207 0.000000\n0.000000 8.061887 14.366208\nBe Si Sb O\n12 12 8 48\ndirect\n0.151521 0.328509 0.242749 Be\n0.336385 0.985841 0.596562 Be\n0.836385 0.014159 0.903438 Be\n0.663615 0.014159 0.403438 Be\n0.163615 0.985841 0.096562 Be\n0.835284 0.307628 0.579324 Be\n0.335284 0.692372 0.920676 Be\n0.164716 0.692372 0.420676 Be\n0.664716 0.307628 0.079324 Be\n0.348479 0.328509 0.742749 Be\n0.848479 0.671491 0.757251 Be\n0.651521 0.671491 0.257251 Be\n0.772336 0.326265 0.240563 Si\n0.272336 0.673735 0.259437 Si\n0.227664 0.673735 0.759437 Si\n0.727664 0.326265 0.740563 Si\n0.282898 0.307448 0.084871 Si\n0.782898 0.692552 0.415129 Si\n0.717102 0.692552 0.915129 Si\n0.217102 0.307448 0.584871 Si\n0.789682 0.976355 0.093508 Si\n0.289682 0.023645 0.406492 Si\n0.210318 0.023645 0.906492 Si\n0.710318 0.976355 0.593508 Si\n0.503880 0.353088 0.907707 Sb\n0.996120 0.353088 0.407707 Sb\n0.496120 0.646912 0.092293 Sb\n0.003880 0.646912 0.592293 Sb\n0.447393 0.671402 0.582328 Sb\n0.947393 0.328598 0.917672 Sb\n0.552607 0.328598 0.417672 Sb\n0.052607 0.671402 0.082328 Sb\n0.836626 0.792631 0.956277 O\n0.959898 0.391035 0.207618 O\n0.459898 0.608965 0.292382 O\n0.040102 0.608965 0.792382 O\n0.540102 0.391035 0.707618 O\n0.469537 0.278317 0.049080 O\n0.969537 0.721683 0.450920 O\n0.530463 0.721683 0.950920 O\n0.030463 0.278317 0.549080 O\n0.975753 0.887537 0.111200 O\n0.475753 0.112463 0.388800 O\n0.024247 0.112463 0.888800 O\n0.832880 0.791730 0.640791 O\n0.332880 0.208270 0.859209 O\n0.167120 0.208270 0.359209 O\n0.667120 0.791730 0.140791 O\n0.336626 0.207369 0.543723 O\n0.524247 0.887537 0.611200 O\n0.663374 0.792631 0.456277 O\n0.163374 0.207369 0.043723 O\n0.264384 0.908685 0.523223 O\n0.344346 0.585165 0.857449 O\n0.155654 0.585165 0.357449 O\n0.655654 0.414835 0.142551 O\n0.258618 0.887447 0.188656 O\n0.758618 0.112553 0.311344 O\n0.741382 0.112553 0.811344 O\n0.241382 0.887447 0.688656 O\n0.263054 0.257313 0.190876 O\n0.763054 0.742687 0.309124 O\n0.736946 0.742687 0.809124 O\n0.236946 0.257313 0.690876 O\n0.765211 0.128230 0.124775 O\n0.265211 0.871770 0.375225 O\n0.234789 0.871770 0.875225 O\n0.734789 0.128230 0.624775 O\n0.206329 0.557314 0.205732 O\n0.706329 0.442686 0.294268 O\n0.793671 0.442686 0.794268 O\n0.293671 0.557314 0.705732 O\n0.269389 0.540086 0.025645 O\n0.769389 0.459914 0.474355 O\n0.730611 0.459914 0.974355 O\n0.230611 0.540086 0.525645 O\n0.235616 0.908685 0.023223 O\n0.735616 0.091315 0.476777 O\n0.764384 0.091315 0.976777 O\n0.844346 0.414835 0.642551 O\n",
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"formula_full": "Be12 Si12 Sb8 O48",
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"spacegroup": 14
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{
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"structure_string": "Mg1 In1 Ni2\n1.0\n0.000000 3.089546 3.089546\n3.089546 0.000000 3.089546\n3.089546 3.089546 0.000000\nMg In Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
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{
"id": "mp-1101844",
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"structure_string": "Dy2 Ga8 Ni2\n1.0\n-4.124811 0.000000 0.000000\n0.000000 0.000000 -6.579036\n2.062405 -7.636486 0.000000\nDy Ga Ni\n2 8 2\ndirect\n0.381733 0.750000 0.763466 Dy\n0.618267 0.250000 0.236534 Dy\n0.000000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.572299 0.750000 0.144599 Ga\n0.427701 0.250000 0.855401 Ga\n0.186409 0.551035 0.372818 Ga\n0.813591 0.448965 0.627182 Ga\n0.186409 0.948965 0.372818 Ga\n0.813591 0.051035 0.627182 Ga\n0.724620 0.750000 0.449241 Ni\n0.275380 0.250000 0.550759 Ni\n",
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{
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"structure_string": "Li24 Zn12 P16 S64\n1.0\n0.000562 -0.000498 -9.333983\n-0.016918 -11.595284 -0.011483\n-23.113739 0.000469 0.009653\nLi Zn P S\n24 12 16 64\ndirect\n0.747767 0.994350 0.627925 Li\n0.749284 0.991850 0.873873 Li\n0.250613 0.752323 0.748713 Li\n0.248352 0.739999 0.998266 Li\n0.505281 0.498814 0.251042 Li\n0.501578 0.999957 0.250354 Li\n0.501958 0.501462 0.501390 Li\n0.498076 0.000182 0.496529 Li\n0.005719 0.751525 0.373759 Li\n0.001848 0.250390 0.374964 Li\n0.505408 0.500184 0.749716 Li\n0.493312 0.001296 0.749560 Li\n0.005627 0.749463 0.621807 Li\n0.000574 0.252247 0.625398 Li\n0.508172 0.497867 0.998897 Li\n0.496243 0.000953 0.002718 Li\n0.994543 0.746258 0.874816 Li\n0.003375 0.253404 0.875689 Li\n0.998492 0.748437 0.126969 Li\n0.000175 0.251229 0.124888 Li\n0.499675 0.747818 0.623532 Li\n0.508316 0.747809 0.875807 Li\n0.007884 0.001154 0.749312 Li\n0.991075 0.498799 0.000297 Li\n0.498509 0.251636 0.123988 Zn\n0.507116 0.748074 0.127004 Zn\n0.499392 0.249789 0.374324 Zn\n0.499210 0.750507 0.375768 Zn\n0.000345 0.499645 0.249949 Zn\n0.997968 0.000502 0.250004 Zn\n0.490395 0.249873 0.625767 Zn\n0.999663 0.500295 0.500042 Zn\n0.005361 0.001141 0.498904 Zn\n0.491986 0.252674 0.875545 Zn\n0.991645 0.500455 0.749638 Zn\n0.999189 0.999937 0.001684 Zn\n0.750175 0.249673 0.249837 P\n0.750605 0.750174 0.250751 P\n0.751548 0.248764 0.500164 P\n0.749514 0.746444 0.499195 P\n0.250526 0.499963 0.375208 P\n0.250220 0.000628 0.374182 P\n0.747691 0.248860 0.747536 P\n0.750779 0.752826 0.751478 P\n0.245605 0.498823 0.627991 P\n0.253424 0.996368 0.621965 P\n0.745819 0.246152 0.001439 P\n0.752580 0.759013 0.999253 P\n0.248944 0.496729 0.876873 P\n0.249702 0.002110 0.874026 P\n0.254195 0.505784 0.125592 P\n0.247518 0.999788 0.124922 P\n0.862452 0.352363 0.051756 S\n0.868255 0.864086 0.054865 S\n0.864423 0.361136 0.302025 S\n0.865760 0.861453 0.302577 S\n0.371328 0.612200 0.179316 S\n0.366203 0.108862 0.176149 S\n0.863884 0.360283 0.552244 S\n0.869203 0.861737 0.550836 S\n0.364450 0.611110 0.427524 S\n0.362168 0.113247 0.426357 S\n0.860338 0.358146 0.800949 S\n0.874470 0.859690 0.802801 S\n0.366499 0.606983 0.678331 S\n0.360205 0.109750 0.676740 S\n0.369600 0.606836 0.927011 S\n0.371493 0.106100 0.927316 S\n0.635604 0.646868 0.306566 S\n0.636755 0.145353 0.306028 S\n0.641130 0.644197 0.554221 S\n0.629225 0.144984 0.555599 S\n0.137562 0.895937 0.430145 S\n0.136441 0.395570 0.431038 S\n0.632073 0.647492 0.802005 S\n0.627740 0.145985 0.804514 S\n0.132635 0.894002 0.676481 S\n0.128969 0.393651 0.682176 S\n0.632706 0.652735 0.053347 S\n0.628273 0.141334 0.055747 S\n0.131676 0.894729 0.930858 S\n0.129684 0.396487 0.929075 S\n0.133870 0.896034 0.180693 S\n0.137385 0.399693 0.179983 S\n0.864245 0.138524 0.197487 S\n0.862240 0.637613 0.198383 S\n0.863346 0.137327 0.447545 S\n0.875041 0.643161 0.447020 S\n0.364931 0.388845 0.322773 S\n0.364823 0.888789 0.322473 S\n0.866908 0.140351 0.696920 S\n0.874767 0.648721 0.697970 S\n0.361137 0.390097 0.574406 S\n0.374286 0.894825 0.570457 S\n0.866164 0.135698 0.947592 S\n0.865680 0.649052 0.949013 S\n0.367883 0.392751 0.822331 S\n0.368583 0.891283 0.823644 S\n0.366621 0.393542 0.072885 S\n0.366907 0.886032 0.073911 S\n0.634782 0.353170 0.194131 S\n0.638781 0.856114 0.194750 S\n0.632450 0.351552 0.445608 S\n0.638906 0.853987 0.443221 S\n0.136585 0.603715 0.318942 S\n0.135159 0.104564 0.318385 S\n0.628730 0.353013 0.693935 S\n0.629970 0.855900 0.696621 S\n0.135108 0.601946 0.570091 S\n0.128644 0.103942 0.570539 S\n0.636294 0.350093 0.943698 S\n0.626847 0.862904 0.947534 S\n0.130766 0.602875 0.819671 S\n0.127574 0.104382 0.823558 S\n0.131603 0.606210 0.071535 S\n0.138812 0.105596 0.068459 S\n",
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{
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"structure_string": "Ru2 S6 Cl16\n1.0\n8.183145 0.000000 0.000000\n-2.694176 7.961991 0.000000\n-1.729756 -3.500010 10.511676\nRu S Cl\n2 6 16\ndirect\n0.885494 0.846376 0.832466 Ru\n0.114506 0.153624 0.167534 Ru\n0.031484 0.361774 0.281482 S\n0.675082 0.808465 0.663728 S\n0.324918 0.191535 0.336272 S\n0.968516 0.638226 0.718518 S\n0.683879 0.669262 0.908808 S\n0.316121 0.330738 0.091192 S\n0.891997 0.124205 0.973508 Cl\n0.108003 0.875795 0.026492 Cl\n0.505251 0.231651 0.040296 Cl\n0.494749 0.768349 0.959704 Cl\n0.489370 0.555660 0.237992 Cl\n0.510630 0.444340 0.762008 Cl\n0.527780 0.959813 0.714229 Cl\n0.131812 0.029047 0.773219 Cl\n0.214948 0.524540 0.454429 Cl\n0.785052 0.475460 0.545571 Cl\n0.034054 0.550612 0.192707 Cl\n0.965946 0.449388 0.807293 Cl\n0.868188 0.970953 0.226781 Cl\n0.472220 0.040187 0.285771 Cl\n0.226013 0.087209 0.472227 Cl\n0.773987 0.912791 0.527773 Cl\n",
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0.288808 0.340950 Te\n0.788808 0.052142 0.340950 Te\n0.581754 0.081754 0.163508 Br\n0.081754 0.581754 0.163508 Br\n0.418246 0.918246 0.836492 Br\n0.918246 0.418246 0.836492 Br\n0.572493 0.835311 0.156630 Br\n0.584137 0.321319 0.156630 Br\n0.084137 0.335311 0.156630 Br\n0.072493 0.821319 0.156630 Br\n0.321319 0.572493 0.156630 Br\n0.835311 0.584137 0.156630 Br\n0.821319 0.084137 0.156630 Br\n0.335311 0.072493 0.156630 Br\n0.427507 0.164689 0.843370 Br\n0.415863 0.678681 0.843370 Br\n0.915863 0.664689 0.843370 Br\n0.927507 0.178681 0.843370 Br\n0.678681 0.427507 0.843370 Br\n0.164689 0.415863 0.843370 Br\n0.178681 0.915863 0.843370 Br\n0.664689 0.927507 0.843370 Br\n0.579023 0.579023 0.158046 Br\n0.079023 0.079023 0.158046 Br\n0.420977 0.420977 0.841954 Br\n0.920977 0.920977 0.841954 Br\n0.334582 0.834582 0.160904 Br\n0.826321 0.326321 0.160904 Br\n0.326321 0.334582 0.160904 Br\n0.834582 0.826321 0.160904 Br\n0.665418 0.165418 0.839096 Br\n0.173679 0.673679 0.839096 Br\n0.673679 0.665418 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O\n0.901132 0.401132 0.522583 O\n0.401132 0.621452 0.522583 O\n0.121452 0.901132 0.522583 O\n0.378548 0.878548 0.477417 O\n0.098868 0.598868 0.477417 O\n0.598868 0.378548 0.477417 O\n0.878548 0.098868 0.477417 O\n",
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{
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}