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{
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{
"id": "mp-1235631",
"created_at": "2022-09-04T14:46:42.834909Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.894985 0.000000 0.000000\n0.000000 4.022411 0.133837\n0.000000 0.440627 13.047663\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.428506 0.758995 Ba\n0.500000 0.570140 0.219629 Sr\n0.500000 0.860675 0.928276 Li\n0.500000 0.497391 0.485141 Nd\n0.000000 0.192155 0.024409 Tl\n0.000000 0.971184 0.607745 Cu\n0.000000 0.023597 0.359520 Cu\n0.500000 0.970553 0.613643 O\n0.000000 0.470650 0.609442 O\n0.500000 0.020778 0.376281 O\n0.000000 0.520563 0.369103 O\n0.000000 0.976424 0.863929 O\n0.000000 0.013302 0.185328 O\n0.500000 0.481751 0.015226 O\n",
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],
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"density": 6.665226800481723,
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"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
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},
{
"id": "mp-1201453",
"created_at": "2022-09-04T14:47:59.605739Z",
"structure_string": "Mn2 Zn2 H44 C10 N20 Cl8 O12\n1.0\n7.820631 0.000000 0.000000\n-2.651868 12.245170 0.000000\n-3.086507 -5.430898 12.432448\nMn Zn H C N Cl O\n2 2 44 10 20 8 12\ndirect\n0.972573 0.773999 0.749275 Mn\n0.027427 0.226001 0.250725 Mn\n0.538215 0.277832 0.699424 Zn\n0.461785 0.722168 0.300576 Zn\n0.022252 0.785807 0.383920 H\n0.977748 0.214193 0.616080 H\n0.889572 0.862003 0.449984 H\n0.110428 0.137997 0.550016 H\n0.222238 0.719015 0.601360 H\n0.777762 0.280985 0.398640 H\n0.218833 0.706541 0.471549 H\n0.781167 0.293459 0.528451 H\n0.470922 0.909853 0.810801 H\n0.529078 0.090147 0.189199 H\n0.475494 0.000591 0.741380 H\n0.524506 0.999409 0.258620 H\n0.796377 0.910085 0.623801 H\n0.203623 0.089915 0.376199 H\n0.647629 0.997742 0.633801 H\n0.352371 0.002258 0.366199 H\n0.483025 0.556871 0.768891 H\n0.516975 0.443129 0.231109 H\n0.530040 0.692345 0.754745 H\n0.469960 0.307655 0.245255 H\n0.030841 0.545932 0.775407 H\n0.969159 0.454068 0.224593 H\n0.193733 0.469448 0.773057 H\n0.806267 0.530552 0.226943 H\n0.278079 0.114067 0.062502 H\n0.721921 0.885933 0.937498 H\n0.339227 0.219126 0.012968 H\n0.660773 0.780874 0.987032 H\n0.141022 0.022500 0.739825 H\n0.858978 0.977500 0.260175 H\n0.273827 0.168510 0.830699 H\n0.726173 0.831490 0.169301 H\n0.933634 0.620045 0.054455 H\n0.066366 0.379955 0.945545 H\n0.774424 0.540473 0.924976 H\n0.225576 0.459527 0.075024 H\n0.162521 0.792488 0.090113 H\n0.837479 0.207512 0.909887 H\n0.168631 0.847159 0.989142 H\n0.831369 0.152841 0.010858 H\n0.723243 0.539574 0.611597 H\n0.276757 0.460426 0.388403 H\n0.731143 0.618689 0.544932 H\n0.268857 0.381311 0.455068 H\n0.056422 0.800517 0.539486 C\n0.943578 0.199483 0.460514 C\n0.664288 0.910452 0.734796 C\n0.335712 0.089548 0.265204 C\n0.269785 0.630683 0.760783 C\n0.730215 0.369317 0.239217 C\n0.211931 0.047642 0.898588 C\n0.788069 0.952358 0.101412 C\n0.964608 0.691324 0.942581 C\n0.035392 0.308676 0.057419 C\n0.986528 0.819129 0.451446 N\n0.013472 0.180871 0.548554 N\n0.179068 0.739621 0.537397 N\n0.820932 0.260379 0.462603 N\n0.545689 0.958651 0.780139 N\n0.454311 0.041349 0.219861 N\n0.716205 0.949115 0.663499 N\n0.283795 0.050885 0.336501 N\n0.443712 0.628704 0.767081 N\n0.556288 0.371296 0.232919 N\n0.149987 0.536502 0.761485 N\n0.850013 0.463498 0.238515 N\n0.304028 0.131473 0.999905 N\n0.695972 0.868527 0.000095 N\n0.206113 0.082964 0.816945 N\n0.793887 0.917036 0.183055 N\n0.879101 0.614359 0.978558 N\n0.120899 0.385641 0.021442 N\n0.116835 0.781335 0.011873 N\n0.883165 0.218665 0.988127 N\n0.510436 0.371173 0.581716 Cl\n0.489564 0.628827 0.418284 Cl\n0.373109 0.080767 0.608181 Cl\n0.626891 0.919233 0.391819 Cl\n0.845603 0.292962 0.759816 Cl\n0.154397 0.707038 0.240184 Cl\n0.441104 0.367911 0.839736 Cl\n0.558896 0.632089 0.160264 Cl\n0.007915 0.841404 0.623515 O\n0.992085 0.158596 0.376485 O\n0.726944 0.836297 0.764395 O\n0.273056 0.163703 0.235605 O\n0.223145 0.720299 0.753698 O\n0.776855 0.279701 0.246302 O\n0.140393 0.939797 0.883506 O\n0.859607 0.060203 0.116494 O\n0.899505 0.677257 0.845025 O\n0.100495 0.322743 0.154975 O\n0.803488 0.608523 0.606821 O\n0.196512 0.391477 0.393179 O\n",
"nsites": 98,
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"elements": [
"Mn",
"Zn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O-Zn",
"density": 1.6191277305227554,
"density_atomic": 0.08231193482561111,
"volume": 1190.5928369637545,
"volume_molar": 7.316242502085164,
"formula_full": "Mn2 Zn2 H44 C10 N20 Cl8 O12",
"formula_reduced": "MnZnH22C5N10(Cl2O3)2",
"formula_anonymous": "ABC4D5E6F10G22",
"energy": -589.02075794,
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"updated_at": "2021-11-28T01:38:28.223000Z",
"spacegroup": 2
},
{
"id": "mp-1210688",
"created_at": "2022-09-04T14:40:54.272850Z",
"structure_string": "Na11 Ti1 Nb2 Si4 P2 O24 F2\n1.0\n5.617235 0.000000 0.000000\n-0.082796 7.285563 0.000000\n-1.439393 -0.736597 14.617508\nNa Ti Nb Si P O F\n11 1 2 4 2 24 2\ndirect\n0.246167 0.735468 0.078534 Na\n0.753833 0.264532 0.921466 Na\n0.289693 0.010850 0.264172 Na\n0.710307 0.989150 0.735828 Na\n0.816032 0.019097 0.100585 Na\n0.183968 0.980903 0.899415 Na\n0.000000 0.500000 0.500000 Na\n0.802164 0.493571 0.133291 Na\n0.197836 0.506429 0.866709 Na\n0.497065 0.243841 0.501509 Na\n0.502935 0.756159 0.498491 Na\n0.000000 0.000000 0.500000 Ti\n0.297660 0.491664 0.283176 Nb\n0.702340 0.508336 0.716824 Nb\n0.186155 0.219689 0.696913 Si\n0.813845 0.780311 0.303087 Si\n0.799230 0.204973 0.315209 Si\n0.200770 0.795027 0.684791 Si\n0.311312 0.255761 0.066371 P\n0.688688 0.744239 0.933629 P\n0.012763 0.312867 0.272293 O\n0.987237 0.687133 0.727707 O\n0.841753 0.195709 0.426211 O\n0.158247 0.804291 0.573789 O\n0.255656 0.430065 0.129791 O\n0.744344 0.569935 0.870209 O\n0.203814 0.006459 0.734508 O\n0.796186 0.993541 0.265492 O\n0.317877 0.515500 0.406573 O\n0.682123 0.484500 0.593427 O\n0.538391 0.286644 0.282667 O\n0.461609 0.713356 0.717333 O\n0.564459 0.676290 0.258481 O\n0.435541 0.323710 0.741519 O\n0.583990 0.256967 0.056436 O\n0.416010 0.743033 0.943564 O\n0.234336 0.074626 0.108431 O\n0.765664 0.925374 0.891569 O\n0.167787 0.273232 0.971189 O\n0.832213 0.726768 0.028811 O\n0.046220 0.696163 0.255311 O\n0.953780 0.303837 0.744689 O\n0.160307 0.206893 0.585600 O\n0.839693 0.793107 0.414400 O\n0.276329 0.002432 0.424373 F\n0.723671 0.997568 0.575627 F\n",
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"elements": [
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"Si",
"P",
"O",
"F"
],
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"density": 3.0057578939340193,
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"formula_full": "Na11 Ti1 Nb2 Si4 P2 O24 F2",
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"updated_at": "2021-11-28T01:34:59.623000Z",
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},
{
"id": "mp-556621",
"created_at": "2022-09-04T14:40:33.508983Z",
"structure_string": "Rb1 Bi1 As6 H24 C8 S12 N2\n1.0\n9.987413 -5.022015 0.000000\n9.987413 5.022015 0.000000\n7.462171 0.000000 8.323765\nRb Bi As H C S N\n1 1 6 24 8 12 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.578209 0.195047 0.307424 As\n0.421791 0.804953 0.692576 As\n0.195047 0.307424 0.578209 As\n0.804953 0.692576 0.421791 As\n0.692576 0.421791 0.804953 As\n0.307424 0.578209 0.195047 As\n0.868788 0.988497 0.579020 H\n0.715272 0.668665 0.053888 H\n0.743957 0.832148 0.016591 H\n0.011503 0.420980 0.131212 H\n0.946112 0.284728 0.331335 H\n0.284728 0.331335 0.946112 H\n0.832194 0.768739 0.630023 H\n0.832148 0.016591 0.743957 H\n0.988497 0.579020 0.868788 H\n0.167806 0.231261 0.369977 H\n0.983409 0.256043 0.167852 H\n0.579020 0.868788 0.988497 H\n0.331335 0.946112 0.284728 H\n0.231261 0.369977 0.167806 H\n0.053888 0.715272 0.668665 H\n0.768739 0.630023 0.832194 H\n0.668665 0.053888 0.715272 H\n0.420980 0.131212 0.011503 H\n0.369977 0.167806 0.231261 H\n0.131212 0.011503 0.420980 H\n0.167852 0.983409 0.256043 H\n0.630023 0.832194 0.768739 H\n0.016591 0.743957 0.832148 H\n0.256043 0.167852 0.983409 H\n0.296012 0.205651 0.020388 C\n0.020388 0.296012 0.205651 C\n0.979612 0.703988 0.794349 C\n0.755878 0.755878 0.755878 C\n0.205651 0.020388 0.296012 C\n0.244122 0.244122 0.244122 C\n0.703988 0.794349 0.979612 C\n0.794349 0.979612 0.703988 C\n0.456328 0.173164 0.575283 S\n0.173164 0.575283 0.456328 S\n0.826836 0.424717 0.543672 S\n0.705894 0.169900 0.948817 S\n0.830100 0.051183 0.294106 S\n0.169900 0.948817 0.705894 S\n0.948817 0.705894 0.169900 S\n0.051183 0.294106 0.830100 S\n0.575283 0.456328 0.173164 S\n0.294106 0.830100 0.051183 S\n0.543672 0.826836 0.424717 S\n0.424717 0.543672 0.826836 S\n0.191658 0.191658 0.191658 N\n0.808342 0.808342 0.808342 N\n",
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"elements": [
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],
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"density": 2.539658253233232,
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"volume": 834.9891283516906,
"volume_molar": 9.311892711117755,
"formula_full": "Rb1 Bi1 As6 H24 C8 S12 N2",
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"energy": -271.97819306,
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"spacegroup": 148
},
{
"id": "mp-743972",
"created_at": "2022-09-04T14:48:19.525717Z",
"structure_string": "K2 Na1 Nb2 Fe7 Si8 H4 O31\n1.0\n5.505184 0.000000 0.000000\n-0.989266 11.803127 0.000000\n-2.649842 -4.937908 10.725574\nK Na Nb Fe Si H O\n2 1 2 7 8 4 31\ndirect\n0.627399 0.491109 0.757732 K\n0.372601 0.508891 0.242268 K\n0.000000 0.500000 0.500000 Na\n0.569964 0.683610 0.582757 Nb\n0.430036 0.316390 0.417243 Nb\n0.500000 0.000000 0.000000 Fe\n0.916634 0.981262 0.848363 Fe\n0.083366 0.018738 0.151637 Fe\n0.356822 0.977379 0.704750 Fe\n0.643178 0.022621 0.295250 Fe\n0.774852 0.984598 0.568243 Fe\n0.225148 0.015402 0.431757 Fe\n0.679817 0.241050 0.947468 Si\n0.320183 0.758950 0.052532 Si\n0.120612 0.236452 0.821764 Si\n0.879388 0.763548 0.178236 Si\n0.992000 0.256893 0.566772 Si\n0.008000 0.743107 0.433228 Si\n0.823977 0.265919 0.220158 Si\n0.176023 0.734081 0.779842 Si\n0.240658 0.185768 0.078002 H\n0.759342 0.814232 0.921998 H\n0.539078 0.178499 0.652995 H\n0.460922 0.821501 0.347005 H\n0.355032 0.122530 0.335540 O\n0.644968 0.877470 0.664460 O\n0.770254 0.115127 0.178333 O\n0.229746 0.884873 0.821667 O\n0.196120 0.095413 0.035344 O\n0.803880 0.904587 0.964656 O\n0.621818 0.090104 0.888838 O\n0.378182 0.909896 0.111162 O\n0.066115 0.084432 0.757142 O\n0.933885 0.915568 0.242858 O\n0.486230 0.088456 0.613413 O\n0.513770 0.911544 0.386587 O\n0.924382 0.106085 0.483020 O\n0.075618 0.893915 0.516980 O\n0.637252 0.332820 0.303426 O\n0.362748 0.667180 0.696574 O\n0.116378 0.330609 0.296371 O\n0.883622 0.669391 0.703629 O\n0.763096 0.304344 0.099658 O\n0.236904 0.695656 0.900342 O\n0.918926 0.292081 0.904813 O\n0.081074 0.707919 0.095187 O\n0.420138 0.294513 0.906650 O\n0.579862 0.705487 0.093350 O\n0.081050 0.294753 0.718763 O\n0.918950 0.705247 0.281237 O\n0.231130 0.323346 0.540420 O\n0.768870 0.676654 0.459580 O\n0.754254 0.325279 0.546048 O\n0.245746 0.674721 0.453952 O\n0.500000 0.500000 0.500000 O\n",
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],
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"volume": 696.9304864822094,
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"formula_full": "K2 Na1 Nb2 Fe7 Si8 H4 O31",
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},
{
"id": "mp-1236476",
"created_at": "2022-09-04T14:47:15.579295Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.891150 0.000000 0.000000\n0.000000 3.907205 0.015722\n0.000000 0.053419 14.924579\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.505297 0.786964 Ba\n0.500000 0.535886 0.125346 Sr\n0.500000 0.518586 0.361128 Li\n0.500000 0.512781 0.537339 Nd\n0.000000 0.062726 0.969825 Tl\n0.000000 0.009677 0.640739 Cu\n0.000000 0.016559 0.409384 Cu\n0.500000 0.010496 0.631741 O\n0.000000 0.509916 0.632451 O\n0.500000 0.016463 0.416020 O\n0.000000 0.516263 0.416339 O\n0.000000 0.990985 0.825341 O\n0.000000 0.976342 0.122678 O\n0.500000 0.415691 0.973664 O\n",
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],
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"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
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},
{
"id": "mp-641919",
"created_at": "2022-09-04T14:46:29.256550Z",
"structure_string": "K2 Li6 Ca14 Ti4 Si24 O72 F4\n1.0\n4.925684 8.554195 0.000000\n-4.925684 8.554195 0.000000\n0.000000 8.093198 19.484208\nK Li Ca Ti Si O F\n2 6 14 4 24 72 4\ndirect\n0.929130 0.070870 0.250000 K\n0.070870 0.929130 0.750000 K\n0.435559 0.071764 0.248744 Li\n0.928236 0.564441 0.251256 Li\n0.417506 0.582494 0.250000 Li\n0.071764 0.435559 0.748744 Li\n0.564441 0.928236 0.751256 Li\n0.582494 0.417506 0.750000 Li\n0.434349 0.711212 0.999947 Ca\n0.711212 0.434349 0.499947 Ca\n0.861906 0.428151 0.993374 Ca\n0.147503 0.292531 0.487372 Ca\n0.707469 0.852497 0.012628 Ca\n0.565651 0.288788 0.000053 Ca\n0.000000 0.000000 0.000000 Ca\n0.138094 0.571849 0.006626 Ca\n0.428151 0.861906 0.493374 Ca\n0.288788 0.565651 0.500053 Ca\n0.292531 0.147503 0.987372 Ca\n0.852497 0.707469 0.512628 Ca\n0.000000 0.000000 0.500000 Ca\n0.571849 0.138094 0.506626 Ca\n0.404791 0.264128 0.748351 Ti\n0.735872 0.595209 0.751649 Ti\n0.595209 0.735872 0.251649 Ti\n0.264128 0.404791 0.248351 Ti\n0.120431 0.651052 0.360719 Si\n0.107563 0.754637 0.139734 Si\n0.733899 0.004383 0.140118 Si\n0.246738 0.230513 0.637606 Si\n0.266101 0.995617 0.859882 Si\n0.892437 0.245363 0.860266 Si\n0.879569 0.348948 0.639281 Si\n0.995617 0.266101 0.359882 Si\n0.141123 0.510681 0.859522 Si\n0.611644 0.370965 0.139271 Si\n0.753262 0.769487 0.362394 Si\n0.769487 0.753262 0.862394 Si\n0.489319 0.858877 0.640478 Si\n0.629035 0.388356 0.360729 Si\n0.510681 0.141123 0.359522 Si\n0.245363 0.892437 0.360266 Si\n0.230513 0.246738 0.137606 Si\n0.348948 0.879569 0.139281 Si\n0.004383 0.733899 0.640118 Si\n0.754637 0.107563 0.639734 Si\n0.388356 0.629035 0.860729 Si\n0.370965 0.611644 0.639271 Si\n0.858877 0.489319 0.140478 Si\n0.651052 0.120431 0.860719 Si\n0.678041 0.175692 0.159120 O\n0.407466 0.886618 0.305730 O\n0.939026 0.743411 0.345314 O\n0.301799 0.300517 0.056511 O\n0.728553 0.029674 0.060488 O\n0.116235 0.563499 0.441677 O\n0.743411 0.939026 0.845314 O\n0.262478 0.308833 0.689675 O\n0.830021 0.263276 0.940300 O\n0.698201 0.699483 0.943489 O\n0.563499 0.116235 0.941677 O\n0.555619 0.547352 0.808724 O\n0.247914 0.606507 0.845538 O\n0.242611 0.531823 0.308164 O\n0.113382 0.592534 0.194270 O\n0.970326 0.271447 0.439512 O\n0.922321 0.898878 0.148204 O\n0.398142 0.559414 0.942035 O\n0.263276 0.830021 0.440300 O\n0.898878 0.922321 0.648204 O\n0.211630 0.398302 0.804285 O\n0.559414 0.398142 0.442035 O\n0.452648 0.444381 0.691276 O\n0.256589 0.060974 0.154686 O\n0.393493 0.752086 0.654462 O\n0.175692 0.678041 0.659120 O\n0.926512 0.620714 0.695661 O\n0.547352 0.555619 0.308724 O\n0.620714 0.926512 0.195661 O\n0.964714 0.650168 0.844671 O\n0.752086 0.393493 0.154462 O\n0.029674 0.728553 0.560488 O\n0.883765 0.436501 0.558323 O\n0.788370 0.601698 0.195715 O\n0.601858 0.440586 0.057965 O\n0.736724 0.169979 0.559700 O\n0.123992 0.417767 0.939528 O\n0.417767 0.123992 0.439528 O\n0.379286 0.073488 0.804339 O\n0.699483 0.698201 0.443489 O\n0.308833 0.262478 0.189675 O\n0.737522 0.691167 0.310325 O\n0.691167 0.737522 0.810325 O\n0.169979 0.736724 0.059700 O\n0.757389 0.468177 0.691836 O\n0.794514 0.175639 0.840803 O\n0.436501 0.883765 0.058323 O\n0.205486 0.824361 0.159197 O\n0.060974 0.256589 0.654686 O\n0.101122 0.077679 0.351796 O\n0.582233 0.876008 0.560472 O\n0.349832 0.035286 0.655329 O\n0.876008 0.582233 0.060472 O\n0.444381 0.452648 0.191276 O\n0.073488 0.379286 0.304339 O\n0.824308 0.321959 0.340880 O\n0.175639 0.794514 0.340803 O\n0.601698 0.788370 0.695715 O\n0.606507 0.247914 0.345538 O\n0.300517 0.301799 0.556511 O\n0.824361 0.205486 0.659197 O\n0.440586 0.601858 0.557965 O\n0.531823 0.242611 0.808164 O\n0.468177 0.757389 0.191836 O\n0.077679 0.101122 0.851796 O\n0.592534 0.113382 0.694270 O\n0.321959 0.824308 0.840880 O\n0.886618 0.407466 0.805730 O\n0.271447 0.970326 0.939512 O\n0.035286 0.349832 0.155329 O\n0.398302 0.211630 0.304285 O\n0.650168 0.964714 0.344671 O\n0.173412 0.034723 0.536471 F\n0.965277 0.826588 0.963529 F\n0.034723 0.173412 0.036471 F\n0.826588 0.965277 0.463529 F\n",
"nsites": 126,
"nelements": 7,
"elements": [
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"Li",
"Ca",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-K-Li-O-Si-Ti",
"density": 2.805824558306482,
"density_atomic": 0.07673828680742505,
"volume": 1641.9443962333607,
"volume_molar": 7.847635138262311,
"formula_full": "K2 Li6 Ca14 Ti4 Si24 O72 F4",
"formula_reduced": "KLi3Ca7Ti2Si12(O18F)2",
"formula_anonymous": "AB2C2D3E7F12G36",
"energy": -990.87641495,
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"band_gap": 3.5221,
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"total_magnetization": 0.0008459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.128000Z",
"spacegroup": 15
},
{
"id": "mp-1229326",
"created_at": "2022-09-04T14:46:03.597379Z",
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0.821065 0.514064 P\n0.178935 0.939340 0.985936 P\n0.151475 0.373104 0.437808 P\n0.626896 0.848525 0.062192 P\n0.848525 0.626896 0.562192 P\n0.373104 0.151475 0.937808 P\n0.249672 0.415745 0.734643 H\n0.584255 0.750328 0.765357 H\n0.750328 0.584255 0.265357 H\n0.415745 0.249672 0.234643 H\n0.564234 0.235877 0.696621 H\n0.764123 0.435766 0.803379 H\n0.435766 0.764123 0.303379 H\n0.235877 0.564234 0.196621 H\n0.262315 0.581289 0.647564 H\n0.418711 0.737685 0.852436 H\n0.737685 0.418711 0.352436 H\n0.581289 0.262315 0.147564 H\n0.457934 0.187532 0.687708 H\n0.812468 0.542066 0.812292 H\n0.542066 0.812468 0.312292 H\n0.187532 0.457934 0.187708 H\n0.662886 0.522969 0.597954 H\n0.477031 0.337114 0.902046 H\n0.337114 0.477031 0.402046 H\n0.522969 0.662886 0.097954 H\n0.510622 0.707374 0.597644 H\n0.292626 0.489378 0.902356 H\n0.489378 0.292626 0.402356 H\n0.707374 0.510622 0.097644 H\n0.622278 0.353184 0.622452 H\n0.646816 0.377722 0.877548 H\n0.377722 0.646816 0.377548 H\n0.353184 0.622278 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],
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"formula_full": "Al16 P16 H44 C28 N8 O66 F4",
"formula_reduced": "Al8P8H22C14N4O33F2",
"formula_anonymous": "A2B4C8D8E14F22G33",
"energy": -1272.33528819,
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"updated_at": "2021-11-28T01:37:20.270000Z",
"spacegroup": 15
},
{
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"id": "mp-559704",
"created_at": "2022-09-04T14:42:20.322440Z",
"structure_string": "P4 H36 C12 S8 N4 Cl4 O16\n1.0\n22.593440 0.000000 0.000000\n0.000000 5.752495 0.000000\n0.000000 5.276174 8.196510\nP H C S N Cl O\n4 36 12 8 4 4 16\ndirect\n0.424787 0.726454 0.795858 P\n0.075213 0.726454 0.295858 P\n0.575213 0.273546 0.204142 P\n0.924787 0.273546 0.704142 P\n0.911292 0.382767 0.434195 H\n0.568240 0.036479 0.750070 H\n0.289164 0.631571 0.225854 H\n0.931760 0.036479 0.250070 H\n0.848597 0.513216 0.485529 H\n0.258921 0.807692 0.786974 H\n0.643629 0.146828 0.068001 H\n0.151403 0.486784 0.514471 H\n0.752696 0.050640 0.428422 H\n0.466473 0.742001 0.445224 H\n0.252696 0.949360 0.071578 H\n0.789164 0.368429 0.274146 H\n0.247304 0.949360 0.571578 H\n0.604164 0.355264 0.597763 H\n0.411292 0.617233 0.065805 H\n0.241079 0.807692 0.286974 H\n0.033527 0.742001 0.945224 H\n0.356371 0.853172 0.931999 H\n0.966473 0.257999 0.054776 H\n0.104164 0.644736 0.902237 H\n0.758921 0.192308 0.713026 H\n0.710836 0.368429 0.774146 H\n0.210836 0.631571 0.725854 H\n0.651403 0.513216 0.985529 H\n0.588708 0.382767 0.934195 H\n0.395836 0.644736 0.402237 H\n0.741079 0.192308 0.213026 H\n0.431760 0.963521 0.249930 H\n0.143629 0.853172 0.431999 H\n0.747304 0.050640 0.928422 H\n0.533527 0.257999 0.554776 H\n0.856371 0.146828 0.568001 H\n0.088708 0.617233 0.565805 H\n0.895836 0.355264 0.097763 H\n0.348597 0.486784 0.014471 H\n0.068240 0.963521 0.749930 H\n0.879613 0.340649 0.530687 C\n0.075883 0.815775 0.880849 C\n0.120387 0.659351 0.469313 C\n0.249439 0.761087 0.193690 C\n0.250561 0.761087 0.693690 C\n0.424117 0.815775 0.380849 C\n0.620387 0.340649 0.030687 C\n0.749439 0.238913 0.306310 C\n0.924117 0.184225 0.119151 C\n0.575883 0.184225 0.619151 C\n0.379613 0.659351 0.969313 C\n0.750561 0.238913 0.806310 C\n0.112468 0.003525 0.951896 S\n0.808942 0.446203 0.804199 S\n0.191058 0.553797 0.195801 S\n0.887532 0.996475 0.048104 S\n0.308942 0.553797 0.695801 S\n0.691058 0.446203 0.304199 S\n0.612468 0.996475 0.548104 S\n0.387532 0.003525 0.451896 S\n0.128408 0.759318 0.154929 N\n0.371592 0.759318 0.654929 N\n0.628408 0.240682 0.345071 N\n0.871592 0.240682 0.845071 N\n0.459394 0.327049 0.890027 Cl\n0.540606 0.672951 0.109973 Cl\n0.959394 0.672951 0.609973 Cl\n0.040606 0.327049 0.390027 Cl\n0.301887 0.511713 0.563654 O\n0.683134 0.683853 0.140729 O\n0.929062 0.806992 0.046751 O\n0.668367 0.893420 0.631064 O\n0.429062 0.193008 0.453249 O\n0.570938 0.806992 0.546751 O\n0.183134 0.316147 0.359271 O\n0.070938 0.193008 0.953249 O\n0.316866 0.316147 0.859271 O\n0.801887 0.488287 0.936346 O\n0.331633 0.106580 0.368936 O\n0.698113 0.488287 0.436346 O\n0.198113 0.511713 0.063654 O\n0.831633 0.893420 0.131064 O\n0.816866 0.683853 0.640729 O\n0.168367 0.106580 0.868936 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"P",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P-S",
"density": 1.5816173015573523,
"density_atomic": 0.07885181657540993,
"volume": 1065.2893445982515,
"volume_molar": 7.63728855154621,
"formula_full": "P4 H36 C12 S8 N4 Cl4 O16",
"formula_reduced": "PH9C3S2NClO4",
"formula_anonymous": "ABCD2E3F4G9",
"energy": -459.48058203,
"energy_per_atom": -5.470006928928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.58858203000005,
"band_gap": 4.0199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.972000Z",
"spacegroup": 14
}
]
}