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{
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{
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"structure_string": "Mo12 N8 Cl44\n1.0\n10.358738 0.000000 0.000000\n0.000000 13.077438 0.000000\n0.000000 0.000000 13.825044\nMo N Cl\n12 8 44\ndirect\n0.379566 0.681136 0.252121 Mo\n0.711093 0.770507 0.182151 Mo\n0.288907 0.229493 0.682151 Mo\n0.174086 0.974298 0.579464 Mo\n0.174086 0.525702 0.079464 Mo\n0.825914 0.474298 0.579464 Mo\n0.379566 0.818864 0.752121 Mo\n0.711093 0.729493 0.682151 Mo\n0.825914 0.025702 0.079464 Mo\n0.620434 0.318864 0.752121 Mo\n0.288907 0.270507 0.182151 Mo\n0.620434 0.181136 0.252121 Mo\n0.759149 0.884662 0.134472 N\n0.714970 0.394100 0.679724 N\n0.759149 0.615338 0.634472 N\n0.240851 0.115338 0.634472 N\n0.285030 0.894100 0.679724 N\n0.285030 0.605900 0.179724 N\n0.240851 0.384662 0.134472 N\n0.714970 0.105900 0.179724 N\n0.767882 0.661004 0.060730 Cl\n0.572333 0.916767 0.745516 Cl\n0.889438 0.182804 0.021195 Cl\n0.878062 0.762558 0.783665 Cl\n0.328624 0.878040 0.901450 Cl\n0.255771 0.825682 0.258439 Cl\n0.640000 0.482854 0.490228 Cl\n0.031409 0.512043 0.206002 Cl\n0.744229 0.325682 0.258439 Cl\n0.427667 0.083233 0.245516 Cl\n0.488860 0.768451 0.107130 Cl\n0.328624 0.621960 0.401450 Cl\n0.121938 0.237442 0.283665 Cl\n0.041320 0.443287 0.971218 Cl\n0.255771 0.674318 0.758439 Cl\n0.878062 0.737442 0.283665 Cl\n0.640000 0.017146 0.990228 Cl\n0.041320 0.056713 0.471218 Cl\n0.572333 0.583233 0.245516 Cl\n0.968591 0.487957 0.706002 Cl\n0.417568 0.175348 0.817264 Cl\n0.671376 0.378040 0.901450 Cl\n0.360000 0.982854 0.490228 Cl\n0.582432 0.675348 0.817264 Cl\n0.767882 0.838996 0.560730 Cl\n0.232118 0.338996 0.560730 Cl\n0.958680 0.556713 0.471218 Cl\n0.889438 0.317196 0.521195 Cl\n0.968591 0.012043 0.206002 Cl\n0.511140 0.268451 0.107130 Cl\n0.232118 0.161004 0.060730 Cl\n0.417568 0.324652 0.317264 Cl\n0.360000 0.517146 0.990228 Cl\n0.671376 0.121960 0.401450 Cl\n0.110562 0.817196 0.521195 Cl\n0.958680 0.943287 0.971218 Cl\n0.121938 0.262558 0.783665 Cl\n0.744229 0.174318 0.758439 Cl\n0.031409 0.987957 0.706002 Cl\n0.427667 0.416767 0.745516 Cl\n0.582432 0.824652 0.317264 Cl\n0.488860 0.731549 0.607130 Cl\n0.511140 0.231549 0.607130 Cl\n0.110562 0.682804 0.021195 Cl\n",
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{
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"structure_string": "Cs2 Tl2 F6\n1.0\n0.000000 4.879712 4.879712\n4.879712 0.000000 4.879712\n4.879712 4.879712 0.000000\nCs Tl F\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.773340 0.226660 0.226660 F\n0.226660 0.226660 0.773340 F\n0.226660 0.773340 0.773340 F\n0.226660 0.773340 0.226660 F\n0.773340 0.226660 0.773340 F\n0.773340 0.773340 0.226660 F\n",
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{
"id": "mp-460",
"created_at": "2022-09-04T14:47:25.116667Z",
"structure_string": "Pr1 Zn1\n1.0\n3.715084 0.000000 0.000000\n0.000000 3.715084 0.000000\n0.000000 0.000000 3.715084\nPr Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Zn\n",
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{
"id": "mp-662558",
"created_at": "2022-09-04T14:47:25.118161Z",
"structure_string": "Ce6 Sb10 Pd12\n1.0\n4.488782 0.000000 0.000000\n0.000000 10.137974 0.000000\n0.000000 0.000000 13.598629\nCe Sb Pd\n6 10 12\ndirect\n0.000000 0.245750 0.325353 Ce\n0.500000 0.754250 0.825353 Ce\n0.500000 0.754250 0.174647 Ce\n0.000000 0.242976 0.000000 Ce\n0.500000 0.757024 0.500000 Ce\n0.000000 0.245750 0.674647 Ce\n0.000000 0.523566 0.126345 Sb\n0.000000 0.861870 0.336536 Sb\n0.000000 0.829117 0.000000 Sb\n0.500000 0.476434 0.373655 Sb\n0.500000 0.170883 0.500000 Sb\n0.000000 0.523566 0.873655 Sb\n0.500000 0.476434 0.626345 Sb\n0.000000 0.861870 0.663464 Sb\n0.500000 0.138130 0.163464 Sb\n0.500000 0.138130 0.836536 Sb\n0.000000 0.991602 0.161052 Pd\n0.500000 0.008398 0.338948 Pd\n0.500000 0.396444 0.182453 Pd\n0.500000 0.523199 0.000000 Pd\n0.000000 0.476801 0.500000 Pd\n0.000000 0.603556 0.317547 Pd\n0.000000 0.603556 0.682453 Pd\n0.500000 0.984536 0.000000 Pd\n0.000000 0.991602 0.838948 Pd\n0.500000 0.396444 0.817547 Pd\n0.000000 0.015464 0.500000 Pd\n0.500000 0.008398 0.661052 Pd\n",
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{
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"structure_string": "Li8 H6 Br2 O6\n1.0\n7.730563 0.000000 0.000000\n0.000000 5.540693 0.000000\n0.000000 0.464701 6.608364\nLi H Br O\n8 6 2 6\ndirect\n0.750000 0.922436 0.919097 Li\n0.478375 0.649217 0.132242 Li\n0.021625 0.649217 0.132242 Li\n0.750000 0.598098 0.693249 Li\n0.250000 0.401902 0.306751 Li\n0.978375 0.350783 0.867758 Li\n0.521625 0.350783 0.867758 Li\n0.250000 0.077564 0.080903 Li\n0.471548 0.798863 0.776470 H\n0.028452 0.798863 0.776470 H\n0.250000 0.824638 0.358978 H\n0.750000 0.175362 0.641022 H\n0.971548 0.201137 0.223530 H\n0.528452 0.201137 0.223530 H\n0.750000 0.827647 0.331639 Br\n0.250000 0.172353 0.668361 Br\n0.941974 0.706747 0.854626 O\n0.558026 0.706747 0.854626 O\n0.250000 0.753361 0.227221 O\n0.750000 0.246639 0.772779 O\n0.441974 0.293253 0.145374 O\n0.058026 0.293253 0.145374 O\n",
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{
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"formula_full": "Hg1 P1 Pd5",
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{
"id": "mp-671913",
"created_at": "2022-09-04T14:47:25.144406Z",
"structure_string": "Mo8 Se16 Cl32 O8\n1.0\n7.934818 0.000000 0.000000\n0.000000 14.510945 0.000000\n0.000000 5.807647 15.152511\nMo Se Cl O\n8 16 32 8\ndirect\n0.285112 0.457772 0.090558 Mo\n0.894681 0.883388 0.963568 Mo\n0.714888 0.542228 0.909442 Mo\n0.394681 0.116612 0.536432 Mo\n0.214888 0.457772 0.590558 Mo\n0.105319 0.116612 0.036432 Mo\n0.605319 0.883388 0.463568 Mo\n0.785112 0.542228 0.409442 Mo\n0.226192 0.683090 0.235835 Se\n0.962300 0.841636 0.714438 Se\n0.726192 0.316910 0.264165 Se\n0.220052 0.808151 0.789719 Se\n0.982088 0.282217 0.342173 Se\n0.779948 0.191849 0.210281 Se\n0.720052 0.191849 0.710281 Se\n0.017912 0.717783 0.657827 Se\n0.279948 0.808151 0.289719 Se\n0.462300 0.158364 0.785562 Se\n0.273808 0.683090 0.735835 Se\n0.773808 0.316910 0.764165 Se\n0.537700 0.841636 0.214438 Se\n0.517912 0.282217 0.842173 Se\n0.037700 0.158364 0.285562 Se\n0.482088 0.717783 0.157827 Se\n0.656162 0.528067 0.059299 Cl\n0.833523 0.073110 0.993691 Cl\n0.343838 0.471933 0.940701 Cl\n0.466333 0.010398 0.686613 Cl\n0.839058 0.810316 0.120919 Cl\n0.156162 0.471933 0.440701 Cl\n0.533667 0.989602 0.313387 Cl\n0.252350 0.632274 0.539550 Cl\n0.966333 0.989602 0.813387 Cl\n0.894487 0.909245 0.435999 Cl\n0.394487 0.090755 0.064001 Cl\n0.843838 0.528067 0.559299 Cl\n0.333523 0.926890 0.506309 Cl\n0.160942 0.189684 0.879081 Cl\n0.572901 0.700451 0.860024 Cl\n0.660942 0.810316 0.620919 Cl\n0.105513 0.090755 0.564001 Cl\n0.166477 0.926890 0.006309 Cl\n0.747650 0.367726 0.460450 Cl\n0.352472 0.466306 0.231050 Cl\n0.033667 0.010398 0.186613 Cl\n0.605513 0.909245 0.935999 Cl\n0.427099 0.299549 0.139976 Cl\n0.927099 0.700451 0.360024 Cl\n0.339058 0.189684 0.379081 Cl\n0.072901 0.299549 0.639976 Cl\n0.666477 0.073110 0.493691 Cl\n0.247650 0.632274 0.039550 Cl\n0.647528 0.533694 0.768950 Cl\n0.752350 0.367726 0.960450 Cl\n0.147528 0.466306 0.731050 Cl\n0.852472 0.533694 0.268950 Cl\n0.917134 0.581787 0.894952 O\n0.082866 0.418213 0.105048 O\n0.069500 0.223965 0.052916 O\n0.569500 0.776035 0.447084 O\n0.417134 0.418213 0.605048 O\n0.930500 0.776035 0.947084 O\n0.582866 0.581787 0.394952 O\n0.430500 0.223965 0.552916 O\n",
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{
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"structure_string": "Ca8 Ga16 O32\n1.0\n8.937869 0.000000 0.000000\n0.000000 8.073871 0.000000\n0.000000 0.910410 10.689911\nCa Ga O\n8 16 32\ndirect\n0.714738 0.000634 0.871827 Ca\n0.214738 0.999366 0.628173 Ca\n0.285262 0.999366 0.128173 Ca\n0.785262 0.000634 0.371827 Ca\n0.738978 0.462592 0.855520 Ca\n0.238978 0.537408 0.644480 Ca\n0.261022 0.537408 0.144480 Ca\n0.761022 0.462592 0.355520 Ca\n0.058160 0.765133 0.869848 Ga\n0.558160 0.234867 0.630152 Ga\n0.941840 0.234867 0.130152 Ga\n0.441840 0.765133 0.369848 Ga\n0.055924 0.175356 0.861825 Ga\n0.555924 0.824644 0.638175 Ga\n0.944076 0.824644 0.138175 Ga\n0.444076 0.175356 0.361825 Ga\n0.904499 0.300611 0.610197 Ga\n0.404499 0.699389 0.889803 Ga\n0.095501 0.699389 0.389803 Ga\n0.595501 0.300611 0.110197 Ga\n0.891704 0.709069 0.616837 Ga\n0.391704 0.290931 0.883163 Ga\n0.108296 0.290931 0.383163 Ga\n0.608296 0.709069 0.116837 Ga\n0.970805 0.972264 0.828642 O\n0.470805 0.027736 0.671358 O\n0.029195 0.027736 0.171358 O\n0.529195 0.972264 0.328642 O\n0.744021 0.232720 0.714663 O\n0.244021 0.767280 0.785337 O\n0.255979 0.767280 0.285337 O\n0.755979 0.232720 0.214663 O\n0.086272 0.274098 0.697321 O\n0.586272 0.725902 0.802679 O\n0.913728 0.725902 0.302679 O\n0.413728 0.274098 0.197321 O\n0.071595 0.791060 0.543768 O\n0.571595 0.208940 0.956232 O\n0.928405 0.208940 0.456232 O\n0.428405 0.791060 0.043768 O\n0.836798 0.512197 0.552272 O\n0.336798 0.487803 0.947728 O\n0.163202 0.487803 0.447728 O\n0.663202 0.512197 0.052272 O\n0.744045 0.862171 0.569249 O\n0.244045 0.137829 0.930751 O\n0.255955 0.137829 0.430751 O\n0.755955 0.862171 0.069249 O\n0.565844 0.630613 0.282238 O\n0.065844 0.369387 0.217762 O\n0.434156 0.369387 0.717762 O\n0.934156 0.630613 0.782238 O\n0.582575 0.277786 0.459008 O\n0.082575 0.722214 0.040992 O\n0.417425 0.722214 0.540992 O\n0.917425 0.277786 0.959008 O\n",
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"formation_energy": null,
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"updated_at": "2021-11-28T01:38:12.089000Z",
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},
{
"id": "mp-4930",
"created_at": "2022-09-04T14:47:25.122339Z",
"structure_string": "Ti2 Al4 O10\n1.0\n1.809722 -4.727595 0.000000\n1.809722 4.727595 0.000000\n0.000000 0.000000 9.776637\nTi Al O\n2 4 10\ndirect\n0.817255 0.182745 0.750000 Ti\n0.182745 0.817255 0.250000 Ti\n0.859236 0.140764 0.444368 Al\n0.140763 0.859236 0.555632 Al\n0.859236 0.140764 0.055632 Al\n0.140763 0.859236 0.944368 Al\n0.688081 0.311919 0.566516 O\n0.311919 0.688081 0.433484 O\n0.311919 0.688081 0.066516 O\n0.688081 0.311919 0.933484 O\n0.956015 0.043985 0.616987 O\n0.043985 0.956015 0.383013 O\n0.236555 0.763445 0.750000 O\n0.763445 0.236555 0.250000 O\n0.956015 0.043985 0.883013 O\n0.043985 0.956015 0.116987 O\n",
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"elements": [
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],
"chemical_system": "Al-O-Ti",
"density": 3.609657815768556,
"density_atomic": 0.09564193762227854,
"volume": 167.29063000782418,
"volume_molar": 6.296548260851232,
"formula_full": "Ti2 Al4 O10",
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"updated_at": "2021-11-28T01:38:08.549000Z",
"spacegroup": 63
},
{
"id": "mp-30157",
"created_at": "2022-09-04T14:47:25.140622Z",
"structure_string": "Dy12 S8 Cl20\n1.0\n6.387042 0.000000 0.000000\n0.000000 6.816236 0.000000\n0.000000 0.000000 21.814458\nDy S Cl\n12 8 20\ndirect\n0.049112 0.380015 0.401901 Dy\n0.549112 0.119985 0.598099 Dy\n0.450888 0.880015 0.098099 Dy\n0.950888 0.619985 0.901901 Dy\n0.950888 0.619985 0.598099 Dy\n0.450888 0.880015 0.401901 Dy\n0.549112 0.119985 0.901901 Dy\n0.049112 0.380015 0.098099 Dy\n0.550408 0.537464 0.750000 Dy\n0.050408 0.962536 0.250000 Dy\n0.949592 0.037464 0.750000 Dy\n0.449592 0.462536 0.250000 Dy\n0.808294 0.328569 0.672330 S\n0.308294 0.171431 0.172330 S\n0.808294 0.328569 0.827670 S\n0.191706 0.671431 0.327670 S\n0.691706 0.828569 0.672330 S\n0.691706 0.828569 0.827670 S\n0.191706 0.671431 0.172330 S\n0.308294 0.171431 0.327670 S\n0.154544 0.682385 0.750000 Cl\n0.654544 0.817615 0.250000 Cl\n0.345456 0.182386 0.750000 Cl\n0.845456 0.317615 0.250000 Cl\n0.834891 0.038733 0.117387 Cl\n0.834891 0.038733 0.382613 Cl\n0.334891 0.461267 0.882613 Cl\n0.665109 0.538733 0.382613 Cl\n0.165109 0.961267 0.617387 Cl\n0.165109 0.961267 0.882613 Cl\n0.665109 0.538733 0.117387 Cl\n0.334891 0.461267 0.617387 Cl\n0.323329 0.167627 0.020185 Cl\n0.823329 0.332373 0.979815 Cl\n0.176671 0.667627 0.479815 Cl\n0.676671 0.832373 0.520185 Cl\n0.676671 0.832373 0.979815 Cl\n0.176671 0.667627 0.020185 Cl\n0.823329 0.332373 0.520185 Cl\n0.323329 0.167627 0.479815 Cl\n",
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}
]
}