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{
"id": "mp-1104428",
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"structure_string": "Hf1 Ni1 O6 F6\n1.0\n4.315549 2.491583 3.174725\n-4.315549 2.491583 3.174725\n0.000000 -4.983167 3.174725\nHf Ni O F\n1 1 6 6\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ni\n0.806392 0.592450 0.434858 O\n0.592450 0.434858 0.806392 O\n0.434858 0.806392 0.592450 O\n0.193608 0.407550 0.565142 O\n0.407550 0.565142 0.193608 O\n0.565142 0.193608 0.407550 O\n0.728706 0.083050 0.809456 F\n0.083050 0.809456 0.728706 F\n0.809456 0.728706 0.083050 F\n0.271294 0.916950 0.190544 F\n0.916950 0.190544 0.271294 F\n0.190544 0.271294 0.916950 F\n",
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{
"id": "mp-1223549",
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"structure_string": "K1 Al1 Si1 O4\n1.0\n-0.000003 -0.000010 5.184065\n2.581429 4.471175 -0.000011\n-2.581434 4.471178 -0.000007\nK Al Si O\n1 1 1 4\ndirect\n0.519084 0.999994 0.999998 K\n0.053892 0.666668 0.666667 Al\n0.935003 0.333335 0.333333 Si\n0.056683 0.613721 0.018029 O\n0.056680 0.018031 0.368252 O\n0.056682 0.368253 0.613720 O\n0.628116 0.333337 0.333331 O\n",
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{
"id": "mp-534953",
"created_at": "2022-09-04T14:46:56.921435Z",
"structure_string": "Ca8 Ti6 Al2 Si8 O38 F2\n1.0\n5.476045 0.000000 0.000000\n-1.769868 -6.887262 0.000000\n-2.180971 0.292444 -19.869875\nCa Ti Al Si O F\n8 6 2 8 38 2\ndirect\n0.419564 0.334696 0.418234 Ca\n0.160815 0.081995 0.664771 Ca\n0.910920 0.830675 0.917248 Ca\n0.661883 0.581923 0.169351 Ca\n0.580436 0.665304 0.581766 Ca\n0.338117 0.418077 0.830649 Ca\n0.089080 0.169325 0.082752 Ca\n0.839185 0.918005 0.335229 Ca\n0.748291 0.249403 0.747387 Ti\n0.749883 0.750186 0.748395 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.251709 0.750597 0.252613 Ti\n0.250117 0.249814 0.251605 Ti\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.397322 0.831192 0.424656 Si\n0.144040 0.576524 0.666200 Si\n0.898602 0.329161 0.919189 Si\n0.602678 0.168808 0.575344 Si\n0.649528 0.080633 0.171476 Si\n0.350472 0.919367 0.828524 Si\n0.101398 0.670839 0.080811 Si\n0.855960 0.423476 0.333800 Si\n0.307705 0.038275 0.558110 O\n0.327689 0.638807 0.473778 O\n0.064288 0.775433 0.811234 O\n0.150056 0.499121 0.589386 O\n0.187761 0.964284 0.426618 O\n0.090988 0.392030 0.718380 O\n0.812239 0.035716 0.573382 O\n0.849944 0.500879 0.410614 O\n0.838285 0.014771 0.731114 O\n0.815118 0.527779 0.063052 O\n0.905998 0.246551 0.843024 O\n0.936763 0.709574 0.668523 O\n0.841860 0.144561 0.971296 O\n0.672311 0.361193 0.526222 O\n0.558623 0.786615 0.826986 O\n0.597345 0.247820 0.652664 O\n0.587929 0.767609 0.982764 O\n0.568744 0.281165 0.315261 O\n0.692295 0.961725 0.441890 O\n0.661749 0.480231 0.765052 O\n0.655918 0.997797 0.095255 O\n0.690108 0.461503 0.920883 O\n0.592917 0.896425 0.223544 O\n0.407083 0.103575 0.776456 O\n0.309892 0.538497 0.079117 O\n0.344082 0.002203 0.904745 O\n0.338251 0.519769 0.234948 O\n0.431256 0.718835 0.684739 O\n0.412071 0.232391 0.017236 O\n0.402655 0.752180 0.347336 O\n0.441377 0.213385 0.173014 O\n0.158140 0.855439 0.028704 O\n0.063237 0.290426 0.331477 O\n0.094002 0.753449 0.156976 O\n0.184882 0.472221 0.936948 O\n0.161715 0.985229 0.268886 O\n0.909012 0.607970 0.281620 O\n0.935712 0.224567 0.188766 O\n0.081164 0.266491 0.482091 F\n0.918836 0.733509 0.517909 F\n",
"nsites": 64,
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"elements": [
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"volume": 749.3914740431775,
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"formula_full": "Ca8 Ti6 Al2 Si8 O38 F2",
"formula_reduced": "Ca4Ti3AlSi4O19F",
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"spacegroup": 2
},
{
"id": "mp-1518902",
"created_at": "2022-09-04T14:46:56.923592Z",
"structure_string": "K1 La1 Sn4 O12\n1.0\n0.000000 -4.086043 -4.068624\n0.000000 -4.086043 4.068624\n-8.244211 0.000000 0.000000\nK La Sn O\n1 1 4 12\ndirect\n0.998528 0.001472 0.500000 K\n0.500728 0.499272 0.000000 La\n0.497907 0.000407 0.256792 Sn\n0.497907 0.000407 0.743208 Sn\n0.999593 0.502093 0.743208 Sn\n0.999593 0.502093 0.256792 Sn\n0.276771 0.280028 0.221066 O\n0.719972 0.723229 0.221066 O\n0.719972 0.723229 0.778934 O\n0.276771 0.280028 0.778934 O\n0.253399 0.746601 0.204045 O\n0.765162 0.234838 0.255707 O\n0.765162 0.234838 0.744293 O\n0.253399 0.746601 0.795955 O\n0.518370 0.049692 0.000000 O\n0.477993 0.981635 0.500000 O\n0.950308 0.481630 0.000000 O\n0.018365 0.522007 0.500000 O\n",
"nsites": 18,
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"density": 5.117904983842227,
"density_atomic": 0.06566635674326685,
"volume": 274.1129688429935,
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"formula_full": "K1 La1 Sn4 O12",
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"spacegroup": 38
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{
"id": "mp-756051",
"created_at": "2022-09-04T14:46:56.932143Z",
"structure_string": "Fe6 O4 F8\n1.0\n4.801963 0.000000 0.000000\n0.000000 4.824195 0.000000\n0.000000 0.000000 9.376892\nFe O F\n6 4 8\ndirect\n0.780611 0.012701 0.822818 Fe\n0.780611 0.012701 0.177182 Fe\n0.768039 0.968523 0.500000 Fe\n0.231961 0.468523 0.000000 Fe\n0.219389 0.512701 0.677182 Fe\n0.219389 0.512701 0.322818 Fe\n0.942899 0.804622 0.335185 O\n0.942899 0.804622 0.664815 O\n0.057101 0.304622 0.835185 O\n0.057101 0.304622 0.164815 O\n0.947340 0.803293 0.000000 F\n0.052660 0.303293 0.500000 F\n0.452983 0.703098 0.835848 F\n0.452983 0.703098 0.164152 F\n0.438882 0.687371 0.500000 F\n0.561118 0.187371 0.000000 F\n0.547017 0.203098 0.664152 F\n0.547017 0.203098 0.335848 F\n",
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"formula_full": "Fe6 O4 F8",
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{
"id": "mp-1207835",
"created_at": "2022-09-04T14:46:56.933169Z",
"structure_string": "Tm6 Sb2 O14\n1.0\n3.712869 -5.219939 0.000000\n3.712869 5.219939 0.000000\n0.000000 0.000000 7.423681\nTm Sb O\n6 2 14\ndirect\n0.999415 0.468286 0.747229 Tm\n0.000585 0.531714 0.247229 Tm\n0.531714 0.000585 0.752771 Tm\n0.468286 0.999415 0.252771 Tm\n0.514827 0.514827 0.500000 Tm\n0.485173 0.485173 0.000000 Tm\n0.999988 0.999988 0.500000 Sb\n0.000012 0.000012 0.000000 Sb\n0.638563 0.361437 0.750000 O\n0.361437 0.638563 0.250000 O\n0.926023 0.073977 0.750000 O\n0.073977 0.926023 0.250000 O\n0.920973 0.672562 0.527889 O\n0.079027 0.327438 0.027889 O\n0.327438 0.079027 0.972111 O\n0.672562 0.920973 0.472111 O\n0.369898 0.630102 0.750000 O\n0.630102 0.369898 0.250000 O\n0.934624 0.678659 0.965940 O\n0.065376 0.321341 0.465940 O\n0.321341 0.065376 0.534060 O\n0.678659 0.934624 0.034060 O\n",
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{
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"structure_string": "Dy2 O2 F2\n1.0\n6.465904 -1.910681 0.000000\n6.465904 1.910681 0.000000\n5.901296 0.000000 3.260877\nDy O F\n2 2 2\ndirect\n0.259143 0.259143 0.259143 Dy\n0.740857 0.740857 0.740857 Dy\n0.378096 0.378096 0.378096 O\n0.621904 0.621904 0.621904 O\n0.129968 0.129968 0.129968 F\n0.870032 0.870032 0.870032 F\n",
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{
"id": "mp-677349",
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"structure_string": "Li22 Mn2 As12\n1.0\n0.000000 6.005582 12.839120\n4.264549 0.000000 12.839120\n4.264549 6.005582 0.000000\nLi Mn As\n22 2 12\ndirect\n0.720424 0.447238 0.036090 Li\n0.202281 0.964960 0.546629 Li\n0.966413 0.203585 0.285661 Li\n0.285040 0.047719 0.963870 Li\n0.046415 0.283587 0.705660 Li\n0.367083 0.132917 0.367083 Li\n0.454961 0.714992 0.794427 Li\n0.132091 0.367909 0.132091 Li\n0.802762 0.529576 0.453752 Li\n0.453752 0.213910 0.802762 Li\n0.535008 0.795039 0.214379 Li\n0.214379 0.455573 0.535008 Li\n0.546629 0.286130 0.202281 Li\n0.618685 0.881315 0.618685 Li\n0.963870 0.703371 0.285040 Li\n0.705660 0.964339 0.046415 Li\n0.036090 0.796248 0.720424 Li\n0.794427 0.035621 0.454961 Li\n0.117083 0.882917 0.117083 Li\n0.882091 0.117909 0.882091 Li\n0.285661 0.544340 0.966413 Li\n0.368685 0.631315 0.368685 Li\n0.876234 0.623766 0.876234 Mn\n0.626234 0.373766 0.626234 Mn\n0.512694 0.487507 0.958276 As\n0.958276 0.041523 0.512694 As\n0.088584 0.079690 0.916035 As\n0.170310 0.161416 0.334309 As\n0.585133 0.563112 0.438292 As\n0.208477 0.291724 0.762493 As\n0.334309 0.333965 0.170310 As\n0.686888 0.664867 0.836536 As\n0.762493 0.737306 0.208477 As\n0.438292 0.413464 0.585133 As\n0.836536 0.811708 0.686888 As\n0.916035 0.915691 0.088584 As\n",
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{
"id": "mp-21545",
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"structure_string": "Yb2 Fe2 Ge4 O14\n1.0\n4.246672 5.452987 0.000000\n-4.246672 5.452987 0.000000\n0.000000 3.132105 6.001668\nYb Fe Ge O\n2 2 4 14\ndirect\n0.209856 0.790144 0.000000 Yb\n0.790144 0.209856 0.000000 Yb\n0.303532 0.696468 0.500000 Fe\n0.696468 0.303532 0.500000 Fe\n0.224588 0.224588 0.463601 Ge\n0.775412 0.775412 0.536399 Ge\n0.299382 0.299382 0.917119 Ge\n0.700618 0.700618 0.082881 Ge\n0.049643 0.717526 0.421986 O\n0.282474 0.950357 0.578014 O\n0.950357 0.282474 0.578014 O\n0.717526 0.049643 0.421986 O\n0.628477 0.628477 0.478749 O\n0.371523 0.371523 0.521251 O\n0.867449 0.867449 0.041011 O\n0.132551 0.132551 0.958989 O\n0.790102 0.428087 0.187582 O\n0.571913 0.209898 0.812418 O\n0.428087 0.790102 0.187582 O\n0.209898 0.571913 0.812418 O\n0.675678 0.675678 0.833961 O\n0.324322 0.324322 0.166039 O\n",
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{
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{
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}