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{
"id": "jvasp-62413",
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"structure_string": "Au4 C4 S8 Cl12\n1.0\n5.098832 7.514913 0.061753\n-5.098832 7.514913 0.061753\n0.000000 5.644359 9.095171\nAu C S Cl\n4 4 8 12\ndirect\n0.945366 0.710536 0.539312 Au\n0.289464 0.054634 0.960687 Au\n0.054634 0.289464 0.460687 Au\n0.710536 0.945366 0.039312 Au\n0.251650 0.697415 0.550406 C\n0.302585 0.748350 0.949593 C\n0.748350 0.302585 0.449593 C\n0.697415 0.251650 0.050406 C\n0.147413 0.835145 0.074554 S\n0.164855 0.852587 0.425445 S\n0.548465 0.138576 0.168270 S\n0.861424 0.451535 0.331729 S\n0.451535 0.861424 0.831729 S\n0.138576 0.548465 0.668270 S\n0.852587 0.164855 0.925445 S\n0.835145 0.147413 0.574554 S\n0.896876 0.787446 0.885484 Cl\n0.435834 0.692796 0.554695 Cl\n0.307204 0.564166 0.945304 Cl\n0.564166 0.307204 0.445304 Cl\n0.692796 0.435834 0.054695 Cl\n0.787446 0.896876 0.385484 Cl\n0.539022 0.750085 0.176986 Cl\n0.249915 0.460978 0.323014 Cl\n0.460978 0.249915 0.823013 Cl\n0.750085 0.539022 0.676986 Cl\n0.212554 0.103124 0.614515 Cl\n0.103124 0.212554 0.114515 Cl\n",
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{
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"structure_string": "Mn4 Si2 P8 O28\n1.0\n5.029836 0.000068 -0.000005\n-2.515092 8.312516 -2.012869\n0.000052 -0.008855 12.429844\nMn Si P O\n4 2 8 28\ndirect\n0.091843 0.491377 0.631270 Mn\n0.400998 0.491394 0.131270 Mn\n0.599756 0.507272 0.867876 Mn\n0.908908 0.507275 0.367889 Mn\n0.157791 0.999327 0.749585 Si\n0.842949 0.999329 0.249579 Si\n0.692531 0.730317 0.586693 P\n0.039206 0.730318 0.086690 P\n0.487448 0.240207 0.629247 P\n0.754181 0.240221 0.129253 P\n0.513318 0.758451 0.369916 P\n0.246567 0.758449 0.869912 P\n0.308236 0.268325 0.412463 P\n0.961516 0.268334 0.912466 P\n0.484000 0.274575 0.113791 O\n0.129992 0.819983 0.987611 O\n0.309348 0.178667 0.511547 O\n0.610487 0.621953 0.299730 O\n-0.012153 0.376726 0.199431 O\n0.390288 0.376713 0.699424 O\n0.012902 0.621946 0.799729 O\n0.032831 0.131109 0.825833 O\n0.791985 0.274564 0.613787 O\n0.901090 0.867518 0.673331 O\n0.967839 0.867524 0.173320 O\n0.099700 0.131105 0.325826 O\n0.779762 0.590861 0.046431 O\n0.188229 0.407774 0.452717 O\n0.220977 0.407784 0.952716 O\n0.812521 0.590862 0.546436 O\n0.284422 0.695525 0.132661 O\n0.588256 0.303122 0.366499 O\n0.716300 0.303132 0.866498 O\n0.412511 0.695519 0.632655 O\n0.870748 0.178684 0.011553 O\n0.691436 0.819987 0.487615 O\n0.387639 0.080459 0.671814 O\n0.306531 0.918204 0.827353 O\n0.613105 0.918206 0.327356 O\n0.694227 0.080469 0.171816 O\n0.516743 0.724090 0.885377 O\n0.208785 0.724085 0.385385 O\n",
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"formula_full": "Mn4 Si2 P8 O28",
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{
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"structure_string": "Na4 P4 Pd2 O14\n1.0\n5.928572 0.000000 -0.000000\n-2.964287 6.713423 -2.915520\n-0.000000 0.057030 7.822671\nNa P Pd O\n4 4 2 14\ndirect\n0.354314 0.448836 0.801495 Na\n0.905476 0.551164 0.698505 Na\n0.645685 0.551164 0.198505 Na\n0.094523 0.448836 0.301495 Na\n0.755397 0.212210 0.840161 P\n0.543187 0.787790 0.659838 P\n0.244602 0.787790 0.159839 P\n0.456812 0.212210 0.340161 P\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.332314 0.622764 0.107676 O\n0.709550 0.377236 0.392323 O\n0.879290 0.211465 0.013384 O\n0.521174 0.000000 0.750000 O\n0.478826 0.000000 0.250000 O\n0.701907 0.774429 0.809186 O\n0.927478 0.225571 0.690814 O\n0.298092 0.225571 0.190814 O\n0.072521 0.774429 0.309186 O\n0.332175 0.211465 0.513384 O\n0.120709 0.788534 0.986616 O\n0.667824 0.788534 0.486616 O\n0.290449 0.622764 0.607676 O\n0.667685 0.377236 0.892323 O\n",
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{
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"structure_string": "Fe8 P4 O16 F4\n1.0\n6.108023 0.000000 2.251324\n2.569174 6.386762 2.441065\n-0.008245 0.004985 9.433811\nFe P O F\n8 4 16 4\ndirect\n0.844437 0.387231 0.988016 Fe\n0.155563 0.612769 0.011982 Fe\n0.280313 0.887232 0.488017 Fe\n0.762752 0.543420 0.639565 Fe\n0.554260 0.043422 0.139565 Fe\n0.237248 0.456580 0.360434 Fe\n0.445741 0.956578 0.860433 Fe\n0.719686 0.112767 0.511982 Fe\n0.270382 0.461352 0.692742 P\n0.924476 0.038647 0.807258 P\n0.729619 0.538648 0.307257 P\n0.075525 0.961352 0.192743 P\n0.890722 0.463887 0.420489 O\n0.433401 0.228055 0.698278 O\n0.109279 0.536112 0.579511 O\n0.566598 0.771944 0.301722 O\n0.859735 0.271944 0.801722 O\n0.140265 0.728056 0.198277 O\n0.847035 0.100910 0.133039 O\n0.580986 0.399090 0.366960 O\n0.152965 0.899089 0.866959 O\n0.419014 0.600910 0.633039 O\n0.035391 0.988997 0.357042 O\n0.275096 0.036113 0.079511 O\n0.964610 0.011001 0.642958 O\n0.118572 0.488998 0.857042 O\n0.724904 0.963885 0.920487 O\n0.881429 0.511000 0.142958 O\n0.374853 0.137968 0.394493 F\n0.407315 0.362032 0.105506 F\n0.625146 0.862031 0.605506 F\n0.592686 0.637966 0.894494 F\n",
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{
"id": "jvasp-90670",
"created_at": "2022-09-04T14:35:48.994596Z",
"updated_at": "2022-09-04T14:35:48.994615Z",
"structure_string": "N4 O4\n1.0\n2.603770 2.582048 -1.190235\n2.603770 -2.582048 -1.190235\n-0.597845 0.000000 -7.480262\nN O\n4 4\ndirect\n0.839778 0.160221 0.249999 N\n0.160221 0.839777 0.749999 N\n0.586936 0.413063 0.249999 N\n0.413063 0.586936 0.749999 N\n0.632089 0.687410 0.114227 O\n0.312589 0.367911 0.385772 O\n0.367910 0.312589 0.885772 O\n0.687410 0.632088 0.614227 O\n",
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{
"id": "jvasp-88389",
"created_at": "2022-09-04T14:35:48.963344Z",
"updated_at": "2022-09-04T14:35:48.963365Z",
"structure_string": "Na2 Ga2 Si4 O12\n1.0\n5.190564 -0.002452 1.190269\n1.353708 6.347134 0.620754\n-0.001952 0.008093 6.519502\nNa Ga Si O\n2 2 4 12\ndirect\n0.250000 0.700015 0.299984 Na\n0.750000 0.299984 0.700015 Na\n0.250000 0.097517 0.902483 Ga\n0.750000 0.902482 0.097517 Ga\n0.733412 0.800091 0.616989 Si\n0.266588 0.199908 0.383010 Si\n0.766588 0.383010 0.199908 Si\n0.233413 0.616989 0.800091 Si\n0.365118 0.032919 0.191398 O\n0.134883 0.808601 0.967081 O\n0.492461 0.342201 0.364051 O\n0.694149 0.618625 0.098854 O\n0.805851 0.901145 0.381374 O\n0.305851 0.381374 0.901145 O\n0.194149 0.098854 0.618625 O\n0.992461 0.364051 0.342201 O\n0.507539 0.657798 0.635948 O\n0.007539 0.635948 0.657798 O\n0.865117 0.191398 0.032919 O\n0.634883 0.967081 0.808601 O\n",
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"structure_string": "Pr2 Al6 B8 O24\n1.0\n4.720697 3.660493 -0.007885\n-4.720697 3.660493 -0.007885\n0.000000 2.608644 10.905806\nPr Al B O\n2 6 8 24\ndirect\n0.962379 0.037619 0.750001 Pr\n0.037619 0.962379 0.250001 Pr\n0.693752 0.195096 0.028547 Al\n0.804902 0.306247 0.471454 Al\n0.589590 0.410409 0.250001 Al\n0.195096 0.693751 0.528547 Al\n0.306247 0.804902 0.971454 Al\n0.410408 0.589589 0.750001 Al\n0.122562 0.491714 0.222107 B\n0.508285 0.877437 0.277894 B\n0.877436 0.508284 0.777894 B\n0.491714 0.122562 0.722108 B\n0.776904 0.718988 0.006039 B\n0.281010 0.223095 0.493962 B\n0.223094 0.281010 0.993962 B\n0.718988 0.776903 0.506040 B\n0.492970 0.696628 0.574466 O\n0.897895 0.422801 0.294531 O\n0.577197 0.102104 0.205470 O\n0.102103 0.577197 0.705471 O\n0.002841 0.804531 0.939722 O\n0.997157 0.195468 0.060279 O\n0.804531 0.002841 0.439722 O\n0.303370 0.507027 0.925536 O\n0.195467 0.997157 0.560280 O\n0.422801 0.897894 0.794531 O\n0.507028 0.303371 0.425536 O\n0.182576 0.693729 0.136797 O\n0.693729 0.182576 0.636798 O\n0.817422 0.306269 0.863204 O\n0.306270 0.817422 0.363204 O\n0.631965 0.869687 0.996104 O\n0.130311 0.368033 0.503897 O\n0.869687 0.631965 0.496104 O\n0.271291 0.355525 0.242824 O\n0.644474 0.728708 0.257177 O\n0.728707 0.644473 0.757177 O\n0.355525 0.271291 0.742824 O\n0.696628 0.492971 0.074466 O\n0.368034 0.130311 0.003897 O\n",
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"structure_string": "Li2 Y2 P8 O24\n1.0\n6.451361 -0.000000 2.786838\n2.222067 7.728367 3.716724\n-0.010537 0.013118 8.885066\nLi Y P O\n2 2 8 24\ndirect\n0.205712 0.750000 0.250000 Li\n0.794287 0.250000 0.750000 Li\n0.701941 0.750000 0.250000 Y\n0.298058 0.250000 0.750000 Y\n0.495725 0.802847 0.903514 P\n0.504274 0.197153 0.096486 P\n0.191472 0.385752 0.340281 P\n0.808528 0.614249 0.659719 P\n0.082496 0.885752 0.840281 P\n0.917504 0.114248 0.159719 P\n0.202086 0.697154 0.596486 P\n0.797914 0.302847 0.403514 P\n0.334174 0.317304 0.456057 O\n0.892464 0.817305 0.956057 O\n0.254051 0.527077 0.731809 O\n0.665825 0.682696 0.543943 O\n0.343907 0.724765 0.414948 O\n0.034773 0.263904 0.420900 O\n0.939567 0.925621 0.200944 O\n0.323642 0.356190 0.155549 O\n0.512937 0.972924 0.768191 O\n0.965226 0.736097 0.579100 O\n0.280423 0.763905 0.920900 O\n0.066132 0.574380 0.299056 O\n0.487063 0.027077 0.231809 O\n0.745949 0.472923 0.268191 O\n0.060433 0.074380 0.799056 O\n0.719577 0.236096 0.079100 O\n0.835380 0.143810 0.344452 O\n0.516379 0.224765 0.914949 O\n0.164619 0.856191 0.655549 O\n0.483620 0.775236 0.085051 O\n0.676358 0.643810 0.844451 O\n0.933868 0.425621 0.700944 O\n0.107536 0.182696 0.043943 O\n0.656092 0.275236 0.585052 O\n",
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{
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"created_at": "2022-09-04T14:35:49.610721Z",
"updated_at": "2022-09-04T14:35:49.610748Z",
"structure_string": "Li6 Ti2 P4 O16\n1.0\n4.593781 -0.005009 0.006257\n-2.291812 4.586888 -0.066746\n-0.020631 -2.050132 13.585653\nLi Ti P O\n6 2 4 16\ndirect\n0.362060 0.657786 0.335397 Li\n0.297859 0.657628 0.835394 Li\n0.702708 0.339123 0.164195 Li\n0.638637 0.339148 0.664201 Li\n0.044875 -0.001523 0.249789 Li\n0.955767 0.998374 0.749799 Li\n0.000363 0.998482 0.499800 Ti\n0.000267 0.998347 -0.000209 Ti\n0.632605 0.308391 0.881903 P\n0.678069 0.308530 0.381906 P\n0.322642 0.688418 0.617694 P\n0.367936 0.688325 0.117684 P\n0.789529 0.223448 0.963550 O\n0.436190 0.223590 0.463553 O\n0.828808 0.320227 0.789794 O\n0.023474 0.384695 0.587065 O\n0.493695 0.320335 0.289793 O\n0.363333 0.384574 0.087074 O\n0.637164 0.612116 0.912526 O\n0.206653 0.935954 0.635568 O\n0.977223 0.612268 0.412527 O\n0.171780 0.676565 0.209802 O\n0.564544 0.773381 0.536054 O\n0.210983 0.773228 0.036032 O\n0.794070 0.061005 0.364035 O\n0.731468 0.935848 0.135550 O\n0.506980 0.676554 0.709805 O\n0.269081 0.060859 0.864030 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Li-O-P-Ti",
"density": 3.008430017239335,
"density_atomic": 0.09806981985527703,
"volume": 285.5108742049285,
"volume_molar": 6.140666689188329,
"formula_full": "Li6 Ti2 P4 O16",
"formula_reduced": "Li3Ti(PO4)2",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 15
},
{
"id": "jvasp-50007",
"created_at": "2022-09-04T14:35:49.828075Z",
"updated_at": "2022-09-04T14:35:49.828101Z",
"structure_string": "Sr2 Ca4 I12\n1.0\n0.000000 7.186382 0.000000\n-12.454717 3.593191 -1.379834\n0.657333 0.000000 8.679060\nSr Ca I\n2 4 12\ndirect\n0.702616 0.000000 0.750000 Sr\n0.297384 0.000000 0.250000 Sr\n0.404239 0.657733 0.895947 Ca\n0.938027 0.657733 0.395947 Ca\n0.061972 0.342268 0.604053 Ca\n0.595760 0.342267 0.104053 Ca\n0.898676 0.211632 0.317135 I\n0.889692 0.211632 0.817135 I\n0.274292 0.450925 0.380181 I\n0.274782 0.450926 0.880181 I\n0.725217 0.549075 0.119820 I\n0.101324 0.788368 0.682866 I\n0.110307 0.788368 0.182866 I\n0.436250 0.158501 0.532781 I\n0.563750 0.841499 0.467219 I\n0.594749 0.841500 0.967219 I\n0.725707 0.549075 0.619820 I\n0.405250 0.158501 0.032781 I\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ca-I-Sr",
"density": 4.006196353689506,
"density_atomic": 0.023367654573205998,
"volume": 770.2955358061181,
"volume_molar": 25.77126746346702,
"formula_full": "Sr2 Ca4 I12",
"formula_reduced": "SrCa2I6",
"formula_anonymous": "AB2C6",
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"spacegroup": 15
},
{
"id": "jvasp-79651",
"created_at": "2022-09-04T14:37:17.297965Z",
"updated_at": "2022-09-04T14:37:17.297990Z",
"structure_string": "F4\n1.0\n2.858122 0.423584 1.641773\n2.858122 0.423584 -1.641773\n1.663905 5.756560 0.000000\nF\n4\ndirect\n0.812309 0.658413 0.292386 F\n0.341586 0.187690 0.207613 F\n0.187690 0.341586 0.707613 F\n0.658413 0.812309 0.792386 F\n",
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"elements": [
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"chemical_system": "F",
"density": 2.4403584252810466,
"density_atomic": 0.07735482709922219,
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"formula_full": "F4",
"formula_reduced": "F",
"formula_anonymous": "A",
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"spacegroup": 15
}
]
}