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{
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{
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},
{
"id": "mp-774726",
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"structure_string": "Cu4 H52 C12 S14 N24 O10\n1.0\n11.201073 0.000000 0.000000\n4.540317 10.504296 0.000000\n2.913223 4.494848 11.128183\nCu H C S N O\n4 52 12 14 24 10\ndirect\n0.364163 0.095545 0.252585 Cu\n0.619129 0.218077 0.400444 Cu\n0.380871 0.781923 0.599556 Cu\n0.635837 0.904455 0.747415 Cu\n0.125261 0.022812 0.334614 H\n0.305451 0.117386 0.034599 H\n0.998379 0.359504 0.930663 H\n0.119873 0.334073 0.505670 H\n0.177541 0.403071 0.355369 H\n0.255756 0.147243 0.642706 H\n0.231300 0.555544 0.172411 H\n0.193673 0.182685 0.926020 H\n0.103824 0.537184 0.721213 H\n0.045996 0.593767 0.943791 H\n0.377366 0.322721 0.057613 H\n0.061259 0.900648 0.345435 H\n0.404993 0.049005 0.591729 H\n0.244046 0.329263 0.712276 H\n0.189122 0.673948 0.398236 H\n0.370943 0.443674 0.189945 H\n0.162932 0.667470 0.698591 H\n0.289311 0.894505 0.085254 H\n0.350823 0.716574 0.148225 H\n0.057915 0.990147 0.870227 H\n0.411568 0.303462 0.676840 H\n0.357814 0.623814 0.415026 H\n0.125425 0.849114 0.997255 H\n0.544622 0.597998 0.082095 H\n0.294396 0.654410 0.978351 H\n0.341566 0.648635 0.833351 H\n0.658434 0.351365 0.166649 H\n0.705604 0.345590 0.021649 H\n0.455378 0.402002 0.917905 H\n0.874575 0.150886 0.002745 H\n0.642186 0.376186 0.584974 H\n0.588432 0.696538 0.323160 H\n0.942085 0.009853 0.129773 H\n0.649177 0.283426 0.851775 H\n0.710689 0.105495 0.914746 H\n0.837068 0.332530 0.301409 H\n0.629057 0.556326 0.810055 H\n0.810878 0.326052 0.601764 H\n0.755954 0.670737 0.287724 H\n0.595007 0.950995 0.408271 H\n0.938741 0.099352 0.654565 H\n0.622634 0.677279 0.942387 H\n0.954004 0.406233 0.056209 H\n0.896176 0.462816 0.278787 H\n0.806327 0.817315 0.073980 H\n0.768700 0.444456 0.827589 H\n0.744244 0.852757 0.357294 H\n0.822459 0.596929 0.644631 H\n0.880127 0.665927 0.494330 H\n0.001621 0.640496 0.069337 H\n0.694549 0.882614 0.965401 H\n0.874739 0.977188 0.665386 H\n0.131501 0.256877 0.062389 C\n0.308934 0.227537 0.462235 C\n0.302904 0.488147 0.693073 C\n0.253687 0.826486 0.379661 C\n0.196864 0.823630 0.836077 C\n0.459448 0.805519 0.000568 C\n0.540552 0.194481 0.999432 C\n0.803136 0.176370 0.163923 C\n0.746313 0.173514 0.620339 C\n0.697096 0.511853 0.306927 C\n0.691066 0.772463 0.537765 C\n0.868499 0.743123 0.937611 C\n0.163769 0.252888 0.193749 S\n0.536136 0.046838 0.117732 S\n0.431525 0.208705 0.347445 S\n0.185391 0.892725 0.683069 S\n0.434912 0.539383 0.671905 S\n0.615818 0.132606 0.611822 S\n0.384182 0.867394 0.388178 S\n0.565088 0.460617 0.328095 S\n0.814609 0.107275 0.316931 S\n0.568475 0.791295 0.652555 S\n0.463864 0.953162 0.882268 S\n0.836231 0.747112 0.806251 S\n0.005036 0.715573 0.251863 S\n0.994964 0.284427 0.748137 S\n0.020223 0.347440 0.012157 N\n0.213572 0.173694 0.006834 N\n0.195694 0.331356 0.439487 N\n0.327361 0.138221 0.574606 N\n0.180506 0.566833 0.715113 N\n0.137409 0.923696 0.352300 N\n0.319926 0.366874 0.691324 N\n0.267803 0.697510 0.401137 N\n0.364635 0.806569 0.090565 N\n0.120456 0.891624 0.905955 N\n0.281875 0.698074 0.888128 N\n0.550218 0.683131 0.009248 N\n0.449782 0.316869 0.990752 N\n0.718125 0.301926 0.111872 N\n0.879544 0.108376 0.094045 N\n0.635365 0.193431 0.909435 N\n0.732197 0.302490 0.598863 N\n0.680074 0.633126 0.308676 N\n0.862591 0.076304 0.647700 N\n0.819494 0.433167 0.284887 N\n0.672639 0.861779 0.425394 N\n0.804306 0.668644 0.560513 N\n0.786428 0.826306 0.993166 N\n0.979777 0.652560 0.987843 N\n0.061148 0.587623 0.222450 O\n0.024565 0.679768 0.379108 O\n0.138185 0.224912 0.765028 O\n0.070772 0.815916 0.169250 O\n0.324411 0.539882 0.141446 O\n0.675589 0.460118 0.858554 O\n0.929228 0.184084 0.830750 O\n0.861815 0.775088 0.234972 O\n0.975435 0.320232 0.620892 O\n0.938852 0.412377 0.777550 O\n",
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"formula_full": "Cu4 H52 C12 S14 N24 O10",
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{
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"structure_string": "Rb4 Mg1 Fe8 H6 Se16 O50\n1.0\n7.852262 0.000000 0.000000\n0.694527 10.492346 0.000000\n0.380934 3.484892 15.745043\nRb Mg Fe H Se O\n4 1 8 6 16 50\ndirect\n0.517036 0.696879 0.261411 Rb\n0.482964 0.303121 0.738589 Rb\n0.906156 0.696033 0.837304 Rb\n0.093844 0.303967 0.162696 Rb\n0.500000 0.000000 0.500000 Mg\n0.591821 0.259396 0.306991 Fe\n0.408179 0.740604 0.693009 Fe\n0.749609 0.647959 0.519684 Fe\n0.250391 0.352041 0.480316 Fe\n0.548357 0.749277 0.997658 Fe\n0.451643 0.250723 0.002342 Fe\n0.977200 0.097053 0.770272 Fe\n0.022800 0.902947 0.229728 Fe\n0.212965 0.618232 0.097053 H\n0.787035 0.381768 0.902947 H\n0.003223 0.718095 0.613557 H\n0.996777 0.281905 0.386443 H\n0.815906 0.781291 0.638584 H\n0.184094 0.218709 0.361416 H\n0.552063 0.460736 0.118801 Se\n0.447937 0.539264 0.881199 Se\n0.806466 0.944190 0.399591 Se\n0.193534 0.055810 0.600409 Se\n0.688740 0.031475 0.933873 Se\n0.311260 0.968525 0.066127 Se\n0.964490 0.380605 0.636020 Se\n0.035510 0.619395 0.363980 Se\n0.675739 0.375472 0.454297 Se\n0.324261 0.624528 0.545703 Se\n0.715779 0.104086 0.151030 Se\n0.284221 0.895914 0.848970 Se\n0.667011 0.986292 0.682053 Se\n0.332989 0.013708 0.317947 Se\n0.958175 0.750896 0.081492 Se\n0.041825 0.249104 0.918508 Se\n0.510409 0.427147 0.227506 O\n0.489591 0.572853 0.772494 O\n0.445642 0.615424 0.094571 O\n0.554358 0.384576 0.905429 O\n0.402240 0.376695 0.079306 O\n0.597760 0.623305 0.920694 O\n0.663875 0.833385 0.454745 O\n0.336125 0.166615 0.545255 O\n0.655839 0.077511 0.392369 O\n0.344161 0.922489 0.607631 O\n0.800255 0.910205 0.299879 O\n0.199745 0.089795 0.700121 O\n0.488139 0.115320 0.929383 O\n0.511861 0.884680 0.070617 O\n0.642987 0.889922 0.902738 O\n0.357013 0.110078 0.097262 O\n0.769914 0.123347 0.840752 O\n0.230086 0.876653 0.159248 O\n0.862191 0.242362 0.681801 O\n0.137809 0.757638 0.318199 O\n0.026513 0.342989 0.539030 O\n0.973487 0.657011 0.460970 O\n0.785619 0.481768 0.606154 O\n0.214381 0.518232 0.393846 O\n0.657016 0.545165 0.435273 O\n0.342984 0.454835 0.564727 O\n0.783707 0.342695 0.364746 O\n0.216293 0.657305 0.635254 O\n0.481719 0.335402 0.415513 O\n0.518281 0.664598 0.584487 O\n0.740491 0.218139 0.214702 O\n0.259509 0.781861 0.785298 O\n0.689916 0.209399 0.052411 O\n0.310084 0.790601 0.947589 O\n0.926896 0.054022 0.138128 O\n0.073104 0.945978 0.861872 O\n0.691605 0.018461 0.575107 O\n0.308395 0.981539 0.424893 O\n0.877329 0.964406 0.714836 O\n0.122671 0.035594 0.285164 O\n0.628650 0.817645 0.705927 O\n0.371350 0.182355 0.294073 O\n0.787117 0.686060 0.047347 O\n0.212883 0.313940 0.952653 O\n0.894431 0.768687 0.180870 O\n0.105569 0.231313 0.819130 O\n0.089068 0.599574 0.106602 O\n0.910932 0.400426 0.893398 O\n0.883163 0.745001 0.595817 O\n0.116837 0.254999 0.404183 O\n",
"nsites": 85,
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},
{
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"structure_string": "Li4 Ti1 Fe3 Sn2 P6 O24\n1.0\n8.531176 0.000000 0.000000\n-4.216105 7.555735 0.000000\n-0.208938 -4.855125 7.920522\nLi Ti Fe Sn P O\n4 1 3 2 6 24\ndirect\n0.532166 0.130470 0.671558 Li\n0.541242 0.914327 0.165485 Li\n0.191038 0.293846 0.164164 Li\n0.946527 0.642321 0.163644 Li\n0.695743 0.839225 0.453564 Ti\n0.307398 0.152481 0.523465 Fe\n0.665472 0.352061 0.003406 Fe\n0.316379 0.653813 0.038092 Fe\n0.035297 0.021323 0.923615 Sn\n0.972023 0.502260 0.572885 Sn\n0.205209 0.749284 0.759272 P\n0.789885 0.037345 0.747593 P\n0.506739 0.552759 0.262198 P\n0.189368 0.952228 0.264561 P\n0.780033 0.236424 0.270531 P\n0.489826 0.447497 0.760787 P\n0.701477 0.189106 0.144371 O\n0.701924 0.554921 0.130169 O\n0.171300 0.907950 0.732227 O\n0.324937 0.152944 0.137490 O\n0.413365 0.803333 0.600707 O\n0.016966 0.556120 0.782538 O\n0.013164 0.122441 0.719919 O\n0.749849 0.195819 0.736274 O\n0.369419 0.396865 0.428101 O\n0.673811 0.466495 0.778031 O\n0.594928 0.747576 0.297059 O\n0.181223 0.952050 0.431434 O\n0.778828 0.956615 0.604354 O\n0.373794 0.249884 0.740476 O\n0.368786 0.537864 0.191935 O\n0.588058 0.598745 0.597420 O\n0.262523 0.827723 0.191307 O\n0.955293 0.855393 0.301822 O\n0.978503 0.434860 0.200609 O\n0.606478 0.210489 0.442769 O\n0.631689 0.891755 0.924150 O\n0.839938 0.096165 0.299882 O\n0.330355 0.450238 0.920384 O\n0.209047 0.743984 0.921754 O\n",
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"formula_full": "Li4 Ti1 Fe3 Sn2 P6 O24",
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{
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"nsites": 332,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si-U",
"density": 1.2846942018335714,
"density_atomic": 0.0869892209271243,
"volume": 3816.564816440129,
"volume_molar": 6.922858597670488,
"formula_full": "U4 Si24 H216 C72 N12 F4",
"formula_reduced": "USi6H54C18N3F",
"formula_anonymous": "ABC3D6E18F54",
"energy": -1787.11864211,
"energy_per_atom": -5.38288747623494,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1780.93864211,
"band_gap": 0.2791,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0129413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:20.719000Z",
"spacegroup": 14
},
{
"id": "mp-557494",
"created_at": "2022-09-04T14:48:27.750333Z",
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"elements": [
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],
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"formula_full": "Ag4 B4 Te16 C8 O24 F80",
"formula_reduced": "AgBTe4C2(O3F10)2",
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"energy": -718.56846328,
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"updated_at": "2021-11-28T01:39:16.873000Z",
"spacegroup": 2
},
{
"id": "mp-1340838",
"created_at": "2022-09-04T14:39:17.222815Z",
"structure_string": "Li2 Mg1 Zr2 H4 O4 F12\n1.0\n-6.908169 0.000000 0.000000\n1.928194 6.658494 0.000000\n-0.019979 -3.384237 -6.734674\nLi Mg Zr H O F\n2 1 2 4 4 12\ndirect\n0.927806 0.798118 0.675221 Li\n0.072194 0.201882 0.324779 Li\n0.500000 0.000000 0.000000 Mg\n0.001059 0.741381 0.249577 Zr\n0.998941 0.258619 0.750423 Zr\n0.751833 0.312480 0.138058 H\n0.248167 0.687520 0.861942 H\n0.535789 0.236973 0.202454 H\n0.464211 0.763027 0.797546 H\n0.618172 0.216583 0.128149 O\n0.381828 0.783417 0.871851 O\n0.602135 0.677972 0.669201 O\n0.397865 0.322028 0.330799 O\n0.964899 0.470715 0.188053 F\n0.035101 0.529285 0.811947 F\n0.708272 0.803033 0.167851 F\n0.291728 0.196967 0.832149 F\n0.957161 0.874902 0.917648 F\n0.042839 0.125098 0.082352 F\n0.300898 0.838650 0.196133 F\n0.699102 0.161350 0.803867 F\n0.822285 0.486506 0.485378 F\n0.177715 0.513494 0.514622 F\n0.062353 0.883195 0.445720 F\n0.937647 0.116805 0.554280 F\n",
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"density": 2.7694016759497178,
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"formula_full": "Li2 Mg1 Zr2 H4 O4 F12",
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{
"id": "mp-720332",
"created_at": "2022-09-04T14:47:10.333937Z",
"structure_string": "Na5 Ca1 Al5 Fe1 Si12 O36\n1.0\n4.360039 4.803154 0.000000\n-4.360039 4.803154 0.000000\n0.000000 4.710959 15.178322\nNa Ca Al Fe Si O\n5 1 5 1 12 36\ndirect\n0.301272 0.700009 0.666647 Na\n0.696147 0.301613 0.834626 Na\n0.302758 0.697242 0.000000 Na\n0.698387 0.303853 0.165374 Na\n0.299991 0.698728 0.333353 Na\n0.698490 0.301510 0.500000 Ca\n0.905249 0.090010 0.670633 Al\n0.096019 0.902730 0.834876 Al\n0.903290 0.096710 0.000000 Al\n0.097270 0.903981 0.165124 Al\n0.909990 0.094751 0.329367 Al\n0.104125 0.895875 0.500000 Fe\n0.378562 0.197393 0.676474 Si\n0.804097 0.613980 0.663135 Si\n0.194457 0.382921 0.842616 Si\n0.614613 0.802363 0.826020 Si\n0.382413 0.195476 0.008474 Si\n0.804524 0.617587 0.991526 Si\n0.197637 0.385387 0.173980 Si\n0.617079 0.805543 0.157384 Si\n0.386020 0.195903 0.336865 Si\n0.802607 0.621438 0.323526 Si\n0.193965 0.374033 0.507309 Si\n0.625967 0.806035 0.492691 Si\n0.675910 0.630268 0.581188 O\n0.621996 0.110445 0.650170 O\n0.184293 0.033968 0.709732 O\n0.959567 0.809902 0.638945 O\n0.895586 0.372712 0.687898 O\n0.357864 0.344492 0.749833 O\n0.626220 0.656248 0.751845 O\n0.101197 0.623255 0.820147 O\n0.033475 0.184550 0.875158 O\n0.811501 0.965261 0.794028 O\n0.375850 0.899961 0.849268 O\n0.342354 0.359552 0.916510 O\n0.657112 0.638562 0.917360 O\n0.622928 0.101740 0.985339 O\n0.184559 0.034069 0.040959 O\n0.965931 0.815441 0.959041 O\n0.898260 0.377072 0.014661 O\n0.361438 0.342888 0.082640 O\n0.640448 0.657646 0.083490 O\n0.100039 0.624150 0.150732 O\n0.034739 0.188499 0.205972 O\n0.815450 0.966525 0.124842 O\n0.376745 0.898803 0.179853 O\n0.343752 0.373780 0.248155 O\n0.655508 0.642136 0.250167 O\n0.627288 0.104414 0.312102 O\n0.190098 0.040433 0.361055 O\n0.966032 0.815707 0.290268 O\n0.889555 0.378004 0.349830 O\n0.369732 0.324090 0.418812 O\n0.640333 0.656775 0.417959 O\n0.092224 0.603319 0.476865 O\n0.019871 0.192689 0.547381 O\n0.807311 0.980129 0.452619 O\n0.396681 0.907776 0.523135 O\n0.343225 0.359667 0.582041 O\n",
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"volume": 635.7269796983736,
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"formula_full": "Na5 Ca1 Al5 Fe1 Si12 O36",
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"updated_at": "2021-11-28T01:37:56.148000Z",
"spacegroup": 5
}
]
}