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{
"id": "mp-1200682",
"created_at": "2022-09-04T14:39:17.011281Z",
"structure_string": "Ag4 H72 C16 S16 Br4 N32 O4\n1.0\n6.538792 0.000000 0.000000\n0.000000 11.659426 0.000000\n-2.972060 0.000000 25.383312\nAg H C S Br N O\n4 72 16 16 4 32 4\ndirect\n0.621471 0.119981 0.991074 Ag\n0.378529 0.619981 0.508926 Ag\n0.378529 0.880019 0.008926 Ag\n0.621471 0.380020 0.491074 Ag\n0.059630 0.138581 0.870296 H\n0.940370 0.638581 0.629704 H\n0.940370 0.861419 0.129704 H\n0.059630 0.361419 0.370296 H\n0.263002 0.176152 0.919758 H\n0.736998 0.676152 0.580242 H\n0.736998 0.823848 0.080242 H\n0.263002 0.323848 0.419758 H\n0.062774 0.977501 0.824303 H\n0.937226 0.477501 0.675697 H\n0.937226 0.022499 0.175697 H\n0.062774 0.522499 0.324303 H\n0.265838 0.876793 0.836778 H\n0.734162 0.376793 0.663222 H\n0.734162 0.123207 0.163222 H\n0.265838 0.623207 0.336778 H\n0.887041 0.406821 0.910970 H\n0.112959 0.906821 0.589030 H\n0.112959 0.593179 0.089030 H\n0.887041 0.093179 0.410970 H\n0.875236 0.325246 0.968360 H\n0.124764 0.825246 0.531640 H\n0.124764 0.674754 0.031640 H\n0.875236 0.174754 0.468360 H\n0.598304 0.469524 0.861926 H\n0.401696 0.969524 0.638074 H\n0.401696 0.530476 0.138074 H\n0.598304 0.030476 0.361926 H\n0.355294 0.434825 0.879512 H\n0.644706 0.934825 0.620488 H\n0.644706 0.565175 0.120488 H\n0.355294 0.065175 0.379512 H\n0.186162 0.332463 0.134307 H\n0.813838 0.832463 0.365693 H\n0.813838 0.667537 0.865693 H\n0.186162 0.167537 0.634307 H\n0.294501 0.218756 0.101963 H\n0.705499 0.718756 0.398037 H\n0.705499 0.781244 0.898037 H\n0.294501 0.281244 0.601963 H\n0.851062 0.382212 0.110308 H\n0.148938 0.882212 0.389692 H\n0.148938 0.617788 0.889692 H\n0.851062 0.117788 0.610308 H\n0.703937 0.316555 0.055924 H\n0.296063 0.816555 0.444076 H\n0.296063 0.683445 0.944076 H\n0.703937 0.183445 0.555924 H\n0.330426 0.436710 0.770871 H\n0.669574 0.936710 0.729129 H\n0.669574 0.563290 0.229129 H\n0.330426 0.063290 0.270871 H\n0.580007 0.418558 0.753818 H\n0.419993 0.918558 0.746182 H\n0.419993 0.581442 0.246182 H\n0.580007 0.081442 0.253818 H\n0.104846 0.286015 0.764247 H\n0.895154 0.786015 0.735753 H\n0.895154 0.713985 0.235753 H\n0.104846 0.213985 0.264247 H\n0.164967 0.157901 0.733230 H\n0.835033 0.657901 0.766770 H\n0.835033 0.842099 0.266770 H\n0.164967 0.342099 0.233230 H\n0.715441 0.067195 0.845449 H\n0.284559 0.567195 0.654551 H\n0.284559 0.932805 0.154551 H\n0.715441 0.432805 0.345449 H\n0.742862 0.130484 0.792043 H\n0.257138 0.630484 0.707957 H\n0.257138 0.869516 0.207957 H\n0.742862 0.369516 0.292043 H\n0.290622 0.021528 0.882554 C\n0.709378 0.521528 0.617446 C\n0.709378 0.978472 0.117446 C\n0.290622 0.478472 0.382554 C\n0.597637 0.380061 0.931510 C\n0.402363 0.880061 0.568490 C\n0.402363 0.619939 0.068490 C\n0.597637 0.119939 0.431510 C\n0.998116 0.255835 0.073528 C\n0.001884 0.755835 0.426472 C\n0.001884 0.744165 0.926472 C\n0.998116 0.244165 0.573528 C\n0.394985 0.278418 0.740184 C\n0.605015 0.778418 0.759816 C\n0.605015 0.721582 0.259816 C\n0.394985 0.221582 0.240184 C\n0.521846 0.978232 0.917080 S\n0.478154 0.478232 0.582920 S\n0.478154 0.021768 0.082920 S\n0.521846 0.521768 0.417080 S\n0.442798 0.320118 0.974196 S\n0.557202 0.820118 0.525804 S\n0.557202 0.679882 0.025804 S\n0.442798 0.179882 0.474196 S\n0.993710 0.155010 0.024644 S\n0.006290 0.655010 0.475356 S\n0.006290 0.844990 0.975356 S\n0.993710 0.344990 0.524644 S\n0.573099 0.197788 0.712706 S\n0.426901 0.697788 0.787294 S\n0.426901 0.802212 0.287294 S\n0.573099 0.302212 0.212706 S\n0.987266 0.476146 0.821864 Br\n0.012734 0.976146 0.678136 Br\n0.012734 0.523854 0.178136 Br\n0.987266 0.023854 0.321864 Br\n0.198063 0.119990 0.891870 N\n0.801937 0.619990 0.608130 N\n0.801937 0.880010 0.108130 N\n0.198063 0.380010 0.391870 N\n0.202021 0.954111 0.843849 N\n0.797979 0.454111 0.656151 N\n0.797979 0.045889 0.156151 N\n0.202021 0.545889 0.343849 N\n0.803388 0.376476 0.939486 N\n0.196612 0.876476 0.560514 N\n0.196612 0.623524 0.060514 N\n0.803388 0.123524 0.439486 N\n0.510514 0.436774 0.888822 N\n0.489486 0.936774 0.611178 N\n0.489486 0.563226 0.111178 N\n0.510514 0.063226 0.388822 N\n0.174492 0.272597 0.105046 N\n0.825508 0.772597 0.394954 N\n0.825508 0.727403 0.894954 N\n0.174492 0.227403 0.605046 N\n0.835011 0.320123 0.081821 N\n0.164989 0.820123 0.418179 N\n0.164989 0.679877 0.918179 N\n0.835011 0.179877 0.581821 N\n0.436868 0.386891 0.755507 N\n0.563132 0.886891 0.744493 N\n0.563132 0.613109 0.244493 N\n0.436868 0.113109 0.255507 N\n0.207758 0.237372 0.746897 N\n0.792242 0.737372 0.753103 N\n0.792242 0.762628 0.253103 N\n0.207758 0.262628 0.246897 N\n0.819540 0.094541 0.823561 O\n0.180460 0.594541 0.676439 O\n0.180460 0.905459 0.176439 O\n0.819540 0.405459 0.323561 O\n",
"nsites": 148,
"nelements": 7,
"elements": [
"Ag",
"H",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Ag-Br-C-H-N-O-S",
"density": 1.7514063772210937,
"density_atomic": 0.07647838959813409,
"volume": 1935.1871918026225,
"volume_molar": 7.874303828367913,
"formula_full": "Ag4 H72 C16 S16 Br4 N32 O4",
"formula_reduced": "AgH18C4S4BrN8O",
"formula_anonymous": "ABCD4E4F8G18",
"energy": -833.02591981,
"energy_per_atom": -5.62855351222973,
"energy_above_hull": null,
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"energy_uncorrected": -808.54191981,
"band_gap": 3.103,
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"total_magnetization": 0.0661085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.602000Z",
"spacegroup": 14
},
{
"id": "mp-510635",
"created_at": "2022-09-04T14:39:18.078520Z",
"structure_string": "K2 Na4 Li2 Ti4 Fe4 Si16 O48\n1.0\n6.404942 8.293112 0.000000\n-6.404942 8.293112 0.000000\n0.000000 4.328299 9.125070\nK Na Li Ti Fe Si O\n2 4 2 4 4 16 48\ndirect\n0.584019 0.418172 0.254871 K\n0.418172 0.584019 0.754871 K\n0.534903 0.938247 0.311954 Na\n0.938247 0.534903 0.811954 Na\n0.463021 0.058922 0.710547 Na\n0.058922 0.463021 0.210547 Na\n0.061454 0.933076 0.265074 Li\n0.933076 0.061454 0.765074 Li\n0.330805 0.983207 0.110374 Ti\n0.983207 0.330805 0.610374 Ti\n0.860198 0.962153 0.122307 Ti\n0.962153 0.860198 0.622307 Ti\n0.656337 0.020967 0.907218 Fe\n0.020967 0.656337 0.407218 Fe\n0.147901 0.029420 0.892753 Fe\n0.029420 0.147901 0.392753 Fe\n0.448257 0.260249 0.066393 Si\n0.260249 0.448257 0.566393 Si\n0.548772 0.740601 0.947583 Si\n0.740601 0.548772 0.447583 Si\n0.248952 0.705162 0.088234 Si\n0.705162 0.248952 0.588234 Si\n0.754126 0.289508 0.921589 Si\n0.289508 0.754126 0.421589 Si\n0.756909 0.703450 0.116442 Si\n0.703450 0.756909 0.616442 Si\n0.248928 0.294454 0.895193 Si\n0.294454 0.248928 0.395193 Si\n0.958978 0.253854 0.084637 Si\n0.253854 0.958978 0.584637 Si\n0.040566 0.748866 0.922880 Si\n0.748866 0.040566 0.422880 Si\n0.992747 0.093040 0.077200 O\n0.093040 0.992747 0.577200 O\n0.992665 0.906404 0.935308 O\n0.906404 0.992665 0.435308 O\n0.222286 0.870801 0.075539 O\n0.870801 0.222286 0.575539 O\n0.787182 0.125529 0.938850 O\n0.125529 0.787182 0.438850 O\n0.728318 0.055248 0.264775 O\n0.055248 0.728318 0.764775 O\n0.279330 0.945215 0.736564 O\n0.945215 0.279330 0.236564 O\n0.197448 0.060436 0.229281 O\n0.060436 0.197448 0.729281 O\n0.826347 0.928836 0.747057 O\n0.928836 0.826347 0.247057 O\n0.722309 0.866404 0.106488 O\n0.866404 0.722309 0.606488 O\n0.290408 0.130858 0.914226 O\n0.130858 0.290408 0.414226 O\n0.921482 0.653308 0.044278 O\n0.653308 0.921482 0.544278 O\n0.082112 0.340095 0.956597 O\n0.340095 0.082112 0.456597 O\n0.475489 0.095842 0.084238 O\n0.095842 0.475489 0.584238 O\n0.510960 0.901428 0.939526 O\n0.901428 0.510960 0.439526 O\n0.670466 0.662459 0.031334 O\n0.662459 0.670466 0.531334 O\n0.328898 0.343017 0.981473 O\n0.343017 0.328898 0.481473 O\n0.392528 0.292116 0.226671 O\n0.292116 0.392528 0.726671 O\n0.607298 0.713144 0.784673 O\n0.713144 0.607298 0.284673 O\n0.387104 0.820697 0.257926 O\n0.820697 0.387104 0.757926 O\n0.606581 0.185819 0.745699 O\n0.185819 0.606581 0.245699 O\n0.417662 0.656768 0.027975 O\n0.656768 0.417662 0.527975 O\n0.585207 0.336063 0.980231 O\n0.336063 0.585207 0.480231 O\n0.818272 0.329953 0.030291 O\n0.329953 0.818272 0.530291 O\n0.184592 0.679997 0.968905 O\n0.679997 0.184592 0.468905 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Fe-K-Li-Na-O-Si-Ti",
"density": 3.111141651106303,
"density_atomic": 0.0825260492343658,
"volume": 969.3908861771383,
"volume_molar": 7.297260460024831,
"formula_full": "K2 Na4 Li2 Ti4 Fe4 Si16 O48",
"formula_reduced": "KNa2LiTi2Fe2(SiO3)8",
"formula_anonymous": "ABC2D2E2F8G24",
"energy": -641.33223616,
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"updated_at": "2021-11-28T01:34:25.126000Z",
"spacegroup": 9
},
{
"id": "mp-1181934",
"created_at": "2022-09-04T14:39:18.569626Z",
"structure_string": "Mg2 H32 C8 S8 N4 O32 F24\n1.0\n16.034117 0.000000 0.000000\n0.000000 6.872094 0.000000\n0.000000 4.588869 16.105878\nMg H C S N O F\n2 32 8 8 4 32 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.053367 0.100713 0.226627 H\n0.237102 0.561168 0.658691 H\n0.178072 0.469419 0.387088 H\n0.446633 0.100713 0.726627 H\n0.608064 0.984496 0.367813 H\n0.821928 0.530581 0.612912 H\n0.133721 0.245943 0.196714 H\n0.762898 0.438832 0.341309 H\n0.391936 0.015504 0.632187 H\n0.325851 0.623502 0.630060 H\n0.825851 0.376498 0.869940 H\n0.904264 0.115908 0.204006 H\n0.553367 0.899287 0.273373 H\n0.866279 0.754057 0.803286 H\n0.737102 0.438832 0.841309 H\n0.108064 0.015504 0.132187 H\n0.816643 0.150016 0.659187 H\n0.404264 0.884092 0.295994 H\n0.183357 0.849984 0.340813 H\n0.262898 0.561168 0.158691 H\n0.946633 0.899287 0.773373 H\n0.678072 0.530581 0.112912 H\n0.316643 0.849984 0.840813 H\n0.674149 0.376498 0.369940 H\n0.321928 0.469419 0.887088 H\n0.095736 0.884092 0.795994 H\n0.633721 0.754057 0.303286 H\n0.891936 0.984496 0.867813 H\n0.595736 0.115908 0.704006 H\n0.683357 0.150016 0.159187 H\n0.174149 0.623502 0.130060 H\n0.366279 0.245943 0.696714 H\n0.880335 0.544073 0.577427 C\n0.641454 0.165368 0.894574 C\n0.858546 0.165368 0.394574 C\n0.358546 0.834632 0.105426 C\n0.380335 0.455927 0.922573 C\n0.119665 0.455927 0.422573 C\n0.141454 0.834632 0.605426 C\n0.619665 0.544073 0.077427 C\n0.667062 0.888876 0.502291 S\n0.755677 0.049135 0.710413 S\n0.332938 0.111124 0.497709 S\n0.832938 0.888876 0.002291 S\n0.255677 0.950865 0.789587 S\n0.244323 0.950865 0.289587 S\n0.167062 0.111124 0.997709 S\n0.744323 0.049135 0.210413 S\n0.826686 0.189325 0.163424 N\n0.173314 0.810675 0.836576 N\n0.673314 0.189325 0.663424 N\n0.326686 0.810675 0.336576 N\n0.204861 0.514161 0.168143 O\n0.978233 0.520949 0.228104 O\n0.613480 0.894257 0.289915 O\n0.795139 0.485839 0.831857 O\n0.266902 0.968673 0.491580 O\n0.503605 0.496601 0.660139 O\n0.003605 0.503399 0.839861 O\n0.099451 0.968876 0.079607 O\n0.680768 0.338053 0.603680 O\n0.766902 0.031327 0.008420 O\n0.733098 0.031327 0.508420 O\n0.233098 0.968673 0.991580 O\n0.704861 0.485839 0.331857 O\n0.496395 0.503399 0.339861 O\n0.113480 0.105743 0.210085 O\n0.021767 0.479051 0.771896 O\n0.901053 0.881951 0.067673 O\n0.319232 0.661947 0.396320 O\n0.598947 0.881951 0.567673 O\n0.295139 0.514161 0.668143 O\n0.401053 0.118049 0.432327 O\n0.400549 0.968876 0.579607 O\n0.819232 0.338053 0.103680 O\n0.521767 0.520949 0.728104 O\n0.098947 0.118049 0.932327 O\n0.886520 0.894257 0.789915 O\n0.996395 0.496601 0.160139 O\n0.599451 0.031124 0.420393 O\n0.900549 0.031124 0.920393 O\n0.478233 0.479051 0.271896 O\n0.386520 0.105743 0.710085 O\n0.180768 0.661947 0.896320 O\n0.571714 0.375128 0.106938 F\n0.956665 0.055377 0.238789 F\n0.575060 0.706433 0.084095 F\n0.135455 0.435741 0.503956 F\n0.642560 0.982644 0.882453 F\n0.075060 0.293567 0.415905 F\n0.357440 0.017356 0.117547 F\n0.456665 0.944623 0.261211 F\n0.635455 0.564259 0.996044 F\n0.428286 0.624872 0.893062 F\n0.043335 0.944623 0.761211 F\n0.071714 0.624872 0.393062 F\n0.911339 0.151355 0.456101 F\n0.088661 0.848645 0.543899 F\n0.424940 0.293567 0.915905 F\n0.142560 0.017356 0.617547 F\n0.857440 0.982644 0.382453 F\n0.543335 0.055377 0.738789 F\n0.928286 0.375128 0.606938 F\n0.364545 0.435741 0.003956 F\n0.411339 0.848645 0.043899 F\n0.864545 0.564259 0.496044 F\n0.588661 0.151355 0.956101 F\n0.924940 0.706433 0.584095 F\n",
"nsites": 110,
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"elements": [
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],
"chemical_system": "C-F-H-Mg-N-O-S",
"density": 1.3637065505574382,
"density_atomic": 0.061983220937270135,
"volume": 1774.6738284434275,
"volume_molar": 9.715759634522195,
"formula_full": "Mg2 H32 C8 S8 N4 O32 F24",
"formula_reduced": "MgH16C4S4N2(O4F3)4",
"formula_anonymous": "AB2C4D4E12F16G16",
"energy": -585.59986671,
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"updated_at": "2021-11-28T01:34:31.371000Z",
"spacegroup": 14
},
{
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.64113483,
"band_gap": 3.5435000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.450000Z",
"spacegroup": 4
}
]
}