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{
"id": "mp-1200298",
"created_at": "2022-09-04T14:40:21.016673Z",
"structure_string": "Rb4 Au4 C16 S16 O48 F48\n1.0\n21.921700 0.000000 0.000000\n0.000000 9.628125 0.000000\n0.000000 9.584563 11.227788\nRb Au C S O F\n4 4 16 16 48 48\ndirect\n0.751356 0.097413 0.888445 Rb\n0.748644 0.097413 0.388445 Rb\n0.248644 0.902587 0.111555 Rb\n0.251356 0.902587 0.611555 Rb\n0.750130 0.598587 0.387145 Au\n0.749870 0.598587 0.887145 Au\n0.249870 0.401413 0.612855 Au\n0.250130 0.401413 0.112855 Au\n0.583269 0.580700 0.248700 C\n0.916731 0.580700 0.748700 C\n0.416731 0.419300 0.751300 C\n0.083269 0.419300 0.251300 C\n0.916066 0.891781 0.253106 C\n0.583934 0.891781 0.753106 C\n0.083934 0.108219 0.746894 C\n0.416066 0.108219 0.246894 C\n0.914983 0.296835 0.526352 C\n0.585017 0.296835 0.026352 C\n0.085017 0.703165 0.473648 C\n0.414983 0.703165 0.973648 C\n0.585245 0.610451 0.534328 C\n0.914755 0.610451 0.034328 C\n0.414755 0.389549 0.465672 C\n0.085245 0.389549 0.965672 C\n0.667370 0.547302 0.577635 S\n0.832630 0.547302 0.077635 S\n0.332630 0.452698 0.422365 S\n0.167370 0.452698 0.922365 S\n0.835270 0.923678 0.200335 S\n0.664730 0.923678 0.700335 S\n0.164730 0.076322 0.799665 S\n0.335270 0.076322 0.299665 S\n0.664682 0.649350 0.199292 S\n0.835318 0.649350 0.699292 S\n0.335318 0.350650 0.800708 S\n0.164682 0.350650 0.300708 S\n0.833763 0.270438 0.575261 S\n0.666237 0.270438 0.075261 S\n0.166237 0.729562 0.424739 S\n0.333763 0.729562 0.924739 S\n0.815838 0.727133 0.256782 O\n0.684162 0.727133 0.756782 O\n0.184162 0.272867 0.743218 O\n0.315838 0.272867 0.243218 O\n0.815922 0.468600 0.517293 O\n0.684078 0.468600 0.017293 O\n0.184078 0.531400 0.482707 O\n0.315922 0.531400 0.982707 O\n0.684052 0.730724 0.257524 O\n0.815948 0.730724 0.757524 O\n0.315948 0.269276 0.742476 O\n0.184052 0.269276 0.242476 O\n0.684738 0.466785 0.518054 O\n0.815262 0.466785 0.018054 O\n0.315262 0.533215 0.481946 O\n0.184738 0.533215 0.981946 O\n0.839797 0.032618 0.073282 O\n0.660203 0.032618 0.573282 O\n0.160203 0.967382 0.926718 O\n0.339797 0.967382 0.426718 O\n0.661461 0.794769 0.072165 O\n0.838539 0.794769 0.572165 O\n0.338539 0.205231 0.927835 O\n0.161461 0.205231 0.427835 O\n0.837140 0.161859 0.702493 O\n0.662860 0.161859 0.202493 O\n0.162860 0.838141 0.297507 O\n0.337140 0.838141 0.797507 O\n0.666168 0.402430 0.704965 O\n0.833832 0.402430 0.204965 O\n0.333832 0.597570 0.295035 O\n0.166168 0.597570 0.795035 O\n0.800689 0.206654 0.524129 O\n0.699311 0.206654 0.024129 O\n0.199311 0.793346 0.475871 O\n0.300689 0.793346 0.975871 O\n0.699102 0.715646 0.524573 O\n0.800898 0.715646 0.024573 O\n0.300898 0.284354 0.475427 O\n0.199102 0.284354 0.975427 O\n0.802278 0.989078 0.250630 O\n0.697722 0.989078 0.750630 O\n0.197722 0.010922 0.749370 O\n0.302278 0.010922 0.249370 O\n0.696669 0.482204 0.250149 O\n0.803331 0.482204 0.750149 O\n0.303331 0.517796 0.749851 O\n0.196669 0.517796 0.249851 O\n0.580795 0.451269 0.368374 F\n0.919205 0.451269 0.868374 F\n0.419205 0.548731 0.631626 F\n0.080795 0.548731 0.131626 F\n0.917980 0.406868 0.406722 F\n0.582020 0.406868 0.906722 F\n0.082020 0.593132 0.593278 F\n0.417980 0.593132 0.093278 F\n0.917043 0.782564 0.372844 F\n0.582957 0.782564 0.872844 F\n0.082957 0.217436 0.627156 F\n0.417043 0.217436 0.127156 F\n0.579837 0.736908 0.414985 F\n0.920163 0.736908 0.914985 F\n0.420163 0.263092 0.585015 F\n0.079837 0.263092 0.085015 F\n0.560868 0.511387 0.200097 F\n0.939132 0.511387 0.700097 F\n0.439132 0.488613 0.799903 F\n0.060868 0.488613 0.299903 F\n0.938778 0.057027 0.205683 F\n0.561222 0.057027 0.705683 F\n0.061222 0.942973 0.794317 F\n0.438778 0.942973 0.294317 F\n0.936634 0.130202 0.574579 F\n0.563366 0.130202 0.074579 F\n0.063366 0.869798 0.425421 F\n0.436634 0.869798 0.925421 F\n0.563976 0.680372 0.583248 F\n0.936024 0.680372 0.083248 F\n0.436024 0.319628 0.416752 F\n0.063976 0.319628 0.916752 F\n0.950413 0.818351 0.217993 F\n0.549587 0.818351 0.717993 F\n0.049587 0.181649 0.782007 F\n0.450413 0.181649 0.282007 F\n0.549597 0.725944 0.212105 F\n0.950403 0.725944 0.712105 F\n0.450403 0.274056 0.787895 F\n0.049597 0.274056 0.287895 F\n0.552672 0.460927 0.575833 F\n0.947328 0.460927 0.075833 F\n0.447328 0.539073 0.424167 F\n0.052672 0.539073 0.924167 F\n0.948933 0.366895 0.564255 F\n0.551067 0.366895 0.064255 F\n0.051067 0.633105 0.435745 F\n0.448933 0.633105 0.935745 F\n",
"nsites": 136,
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"elements": [
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"Au",
"C",
"S",
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"F"
],
"chemical_system": "Au-C-F-O-Rb-S",
"density": 2.462889361342578,
"density_atomic": 0.057389012844507425,
"volume": 2369.791590046774,
"volume_molar": 10.49354303465139,
"formula_full": "Rb4 Au4 C16 S16 O48 F48",
"formula_reduced": "RbAuC4S4(OF)12",
"formula_anonymous": "ABC4D4E12F12",
"energy": -797.0073135800001,
"energy_per_atom": -5.860347893970589,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -741.85531358,
"band_gap": 1.8291,
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"updated_at": "2021-11-28T01:34:47.308000Z",
"spacegroup": 14
},
{
"id": "mp-695608",
"created_at": "2022-09-04T14:41:11.569099Z",
"structure_string": "Rb8 Ba1 Na1 Al11 Si13 O48\n1.0\n12.241645 0.000000 0.000000\n-0.012246 12.270855 0.000000\n-0.084821 -0.061849 12.611525\nRb Ba Na Al Si O\n8 1 1 11 13 48\ndirect\n0.473054 0.479736 0.983923 Rb\n0.026139 0.462322 0.442560 Rb\n0.463847 0.026570 0.443671 Rb\n0.717904 0.708029 0.274346 Rb\n0.238404 0.759254 0.258212 Rb\n0.757493 0.236797 0.262775 Rb\n0.673605 0.664470 0.747888 Rb\n0.113133 0.133595 0.998332 Rb\n0.899890 0.897049 0.175222 Ba\n0.838824 0.837481 0.847241 Na\n0.190925 0.380701 0.001117 Al\n0.995055 0.806903 0.393431 Al\n0.808307 0.990581 0.393564 Al\n0.005642 0.187441 0.382141 Al\n0.187235 0.008662 0.381943 Al\n0.993138 0.632020 0.175425 Al\n0.999333 0.364826 0.181979 Al\n0.634926 0.991657 0.174690 Al\n0.367190 0.002599 0.181342 Al\n0.622522 0.808615 0.994293 Al\n0.810092 0.623921 0.994966 Al\n0.182724 0.631902 0.993928 Si\n0.633126 0.179553 0.993282 Si\n0.379144 0.189252 0.998697 Si\n0.001077 0.621038 0.813715 Si\n0.001162 0.373282 0.816089 Si\n0.622633 0.000400 0.813002 Si\n0.374694 0.004430 0.815987 Si\n0.001167 0.813999 0.636790 Si\n0.999885 0.184806 0.632479 Si\n0.814453 0.997115 0.635227 Si\n0.184467 0.003357 0.632966 Si\n0.364904 0.821873 0.995411 Si\n0.818271 0.365453 0.996349 Si\n0.485668 0.768379 0.004456 O\n0.278572 0.722099 0.978142 O\n0.709935 0.286281 0.980711 O\n0.243532 0.515134 0.009780 O\n0.311110 0.300957 0.982033 O\n0.648561 0.889696 0.878294 O\n0.890429 0.652046 0.878926 O\n0.358893 0.896380 0.886929 O\n0.891529 0.355915 0.887864 O\n0.112506 0.629470 0.882549 O\n0.636307 0.112009 0.881243 O\n0.112498 0.359711 0.883096 O\n0.363523 0.115146 0.887960 O\n0.498267 0.999799 0.761254 O\n0.992369 0.497701 0.761492 O\n0.005201 0.716669 0.724270 O\n0.282124 0.003292 0.724002 O\n0.993580 0.281740 0.722068 O\n0.717054 0.001338 0.723137 O\n0.887727 0.885587 0.669845 O\n0.106418 0.894145 0.651561 O\n0.892657 0.103559 0.648978 O\n0.107266 0.109355 0.661152 O\n0.753256 0.984779 0.522823 O\n0.991431 0.754046 0.523300 O\n0.240392 0.004619 0.518291 O\n0.002324 0.240357 0.517811 O\n0.863121 0.859758 0.368052 O\n0.099313 0.896889 0.370537 O\n0.896456 0.096316 0.373088 O\n0.130587 0.132536 0.353570 O\n0.299780 0.982307 0.300421 O\n0.002532 0.718263 0.285015 O\n0.973990 0.299204 0.302257 O\n0.721333 0.998446 0.283784 O\n0.987835 0.501265 0.220076 O\n0.503443 0.995360 0.218945 O\n0.681598 0.871643 0.106629 O\n0.329691 0.890269 0.098872 O\n0.873340 0.682619 0.107463 O\n0.105020 0.667271 0.091827 O\n0.884008 0.326050 0.099874 O\n0.114590 0.333256 0.105729 O\n0.670389 0.104628 0.091433 O\n0.338496 0.118268 0.098476 O\n0.691416 0.691240 0.956222 O\n0.769254 0.487896 0.005044 O\n0.508613 0.228917 0.007707 O\n",
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"elements": [
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"O"
],
"chemical_system": "Al-Ba-Na-O-Rb-Si",
"density": 1.9931760401170133,
"density_atomic": 0.04328442393343037,
"volume": 1894.4459126015531,
"volume_molar": 13.912951155967331,
"formula_full": "Rb8 Ba1 Na1 Al11 Si13 O48",
"formula_reduced": "Rb8BaNaAl11Si13O48",
"formula_anonymous": "ABC8D11E13F48",
"energy": -613.73125818,
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"updated_at": "2021-11-28T01:35:22.790000Z",
"spacegroup": 1
},
{
"id": "mp-559029",
"created_at": "2022-09-04T14:48:21.589291Z",
"structure_string": "Rb8 C16 S16 N8 O32 F32\n1.0\n18.575914 0.000000 0.000000\n0.000000 5.573846 0.000000\n0.000000 0.232783 17.658512\nRb C S N O F\n8 16 16 8 32 32\ndirect\n0.251327 0.494323 0.761693 Rb\n0.748673 0.505677 0.238307 Rb\n0.877580 0.508363 0.466075 Rb\n0.248673 0.494323 0.261693 Rb\n0.622420 0.508363 0.966075 Rb\n0.377580 0.491637 0.033925 Rb\n0.751327 0.505677 0.738307 Rb\n0.122420 0.491637 0.533925 Rb\n0.351367 0.043838 0.447404 C\n0.939655 0.989740 0.706953 C\n0.996144 0.053134 0.236496 C\n0.627354 0.974270 0.466661 C\n0.503856 0.053134 0.736496 C\n0.003856 0.946866 0.763504 C\n0.372646 0.025730 0.533339 C\n0.648633 0.956162 0.552596 C\n0.872646 0.974270 0.966661 C\n0.560345 0.989740 0.206953 C\n0.148633 0.043838 0.947404 C\n0.496144 0.946866 0.263504 C\n0.439655 0.010260 0.793047 C\n0.127354 0.025730 0.033339 C\n0.851367 0.956162 0.052596 C\n0.060345 0.010260 0.293047 C\n0.410074 0.955523 0.204302 S\n0.522274 0.953387 0.109112 S\n0.977726 0.953387 0.609112 S\n0.749810 0.997735 0.058139 S\n0.785588 0.958205 0.911530 S\n0.477726 0.046613 0.890888 S\n0.249810 0.002265 0.441861 S\n0.089926 0.955523 0.704302 S\n0.910074 0.044477 0.295698 S\n0.250190 0.002265 0.941861 S\n0.022274 0.046613 0.390888 S\n0.714412 0.958205 0.411530 S\n0.214412 0.041795 0.088470 S\n0.285588 0.041795 0.588470 S\n0.589926 0.044477 0.795698 S\n0.750190 0.997735 0.558139 S\n0.265256 0.915345 0.027383 N\n0.556297 0.941638 0.873471 N\n0.443703 0.058362 0.126529 N\n0.056297 0.058362 0.626529 N\n0.234744 0.915345 0.527383 N\n0.734744 0.084655 0.972617 N\n0.765256 0.084655 0.472617 N\n0.943703 0.941638 0.373471 N\n0.208600 0.891156 0.155446 O\n0.791400 0.108844 0.844554 O\n0.270846 0.295486 0.599680 O\n0.720314 0.763447 0.078107 O\n0.265513 0.807122 0.891122 O\n0.220314 0.236553 0.421893 O\n0.059600 0.887435 0.442741 O\n0.779686 0.763447 0.578107 O\n0.734487 0.192878 0.108878 O\n0.729154 0.704514 0.400320 O\n0.138449 0.131201 0.735511 O\n0.475036 0.302461 0.905702 O\n0.115639 0.709497 0.700134 O\n0.765513 0.192878 0.608878 O\n0.361551 0.131201 0.235511 O\n0.024964 0.302461 0.405702 O\n0.291400 0.891156 0.655446 O\n0.638449 0.868799 0.764489 O\n0.940400 0.112565 0.557259 O\n0.861551 0.868799 0.264489 O\n0.524964 0.697539 0.094298 O\n0.975036 0.697539 0.594298 O\n0.884361 0.290503 0.299866 O\n0.234487 0.807122 0.391122 O\n0.770846 0.704514 0.900320 O\n0.279686 0.236553 0.921893 O\n0.384361 0.709497 0.200134 O\n0.615639 0.290503 0.799866 O\n0.440400 0.887435 0.942741 O\n0.229154 0.295486 0.099680 O\n0.708600 0.108844 0.344554 O\n0.559600 0.112565 0.057259 O\n0.497210 0.269403 0.701199 F\n0.081427 0.203548 0.052993 F\n0.130178 0.261210 0.917908 F\n0.502790 0.730597 0.298801 F\n0.494056 0.122261 0.315842 F\n0.005944 0.122261 0.815842 F\n0.505944 0.877739 0.684158 F\n0.596016 0.189771 0.451596 F\n0.414002 0.783048 0.786592 F\n0.403984 0.810229 0.548404 F\n0.884838 0.832456 0.720761 F\n0.914002 0.216952 0.713408 F\n0.116048 0.868558 0.907134 F\n0.585998 0.216952 0.213408 F\n0.369822 0.261210 0.417908 F\n0.997210 0.730597 0.798801 F\n0.918573 0.796452 0.947007 F\n0.616048 0.131442 0.592866 F\n0.903984 0.189771 0.951596 F\n0.994056 0.877739 0.184158 F\n0.418573 0.203548 0.552993 F\n0.096016 0.810229 0.048404 F\n0.630178 0.738790 0.582092 F\n0.384838 0.167544 0.779239 F\n0.383952 0.868558 0.407134 F\n0.002790 0.269403 0.201199 F\n0.581427 0.796452 0.447007 F\n0.115162 0.167544 0.279239 F\n0.869822 0.738790 0.082092 F\n0.615162 0.832456 0.220761 F\n0.883952 0.131442 0.092866 F\n0.085998 0.783048 0.286592 F\n",
"nsites": 112,
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"elements": [
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],
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"density": 2.3803805946145444,
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"volume": 1828.3496880184987,
"volume_molar": 9.830874267633467,
"formula_full": "Rb8 C16 S16 N8 O32 F32",
"formula_reduced": "RbC2S2N(OF)4",
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"energy": -674.78040153,
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"updated_at": "2021-11-28T01:39:33.076000Z",
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},
{
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{
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{
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{
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{
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}
]
}