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{
"id": "mp-695648",
"created_at": "2022-09-04T14:39:24.114483Z",
"structure_string": "K1 Na6 Al7 Si9 O32\n1.0\n8.529456 0.000000 0.000000\n-0.108395 10.126351 0.000000\n-0.129887 -5.024688 8.813677\nK Na Al Si O\n1 6 7 9 32\ndirect\n0.468001 0.011074 0.008141 K\n0.501580 0.439757 0.427878 Na\n0.487658 0.579203 0.040542 Na\n0.009704 0.461787 0.022632 Na\n0.986247 0.984979 0.452868 Na\n0.508707 0.975051 0.546383 Na\n0.999984 0.580214 0.555132 Na\n0.688114 0.108240 0.346966 Al\n0.152645 0.337427 0.667523 Al\n0.182432 0.771190 0.089370 Al\n0.728435 0.652669 0.329209 Al\n0.183041 0.316624 0.225126 Al\n0.183784 0.917746 0.675724 Al\n0.804343 0.905458 0.678802 Al\n0.309454 0.111083 0.352257 Si\n0.316310 0.655414 0.760202 Si\n0.687433 0.645978 0.764412 Si\n0.857858 0.329761 0.670861 Si\n0.810707 0.767173 0.092462 Si\n0.321664 0.245628 0.888154 Si\n0.688791 0.239333 0.894416 Si\n0.246180 0.669353 0.337364 Si\n0.821191 0.320387 0.229307 Si\n0.317350 0.244182 0.304429 O\n0.685899 0.241297 0.281616 O\n0.491478 0.072353 0.374505 O\n0.502478 0.617437 0.702098 O\n0.213185 0.500326 0.657869 O\n0.772111 0.480181 0.674232 O\n0.787851 0.176890 0.522089 O\n0.214387 0.168332 0.509823 O\n0.318365 0.710243 0.941249 O\n0.680560 0.712051 0.948805 O\n0.790631 0.329153 0.825437 O\n0.986864 0.730526 0.025639 O\n0.230046 0.355230 0.838705 O\n0.222253 0.960139 0.217170 O\n0.782202 0.942678 0.215405 O\n0.324906 0.068419 0.755420 O\n0.674963 0.057239 0.788438 O\n0.771868 0.654057 0.160612 O\n0.509113 0.308550 0.924628 O\n0.218929 0.652323 0.170204 O\n0.246467 0.265231 0.042732 O\n0.775692 0.292107 0.057973 O\n0.530404 0.570942 0.289260 O\n0.435762 0.705038 0.393485 O\n0.746323 0.830074 0.487634 O\n0.182088 0.827463 0.472310 O\n0.182801 0.518258 0.337714 O\n0.825415 0.505754 0.342204 O\n0.992708 0.254842 0.229295 O\n0.993621 0.975749 0.707989 O\n0.780987 0.758730 0.724345 O\n0.250029 0.787675 0.730960 O\n",
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"spacegroup": 1
},
{
"id": "mp-1228099",
"created_at": "2022-09-04T14:39:28.501650Z",
"structure_string": "Ba6 Al6 F30\n1.0\n5.294875 0.000000 0.000000\n0.244997 7.501764 0.000000\n0.401422 2.771113 14.889883\nBa Al F\n6 6 30\ndirect\n0.738921 0.597282 0.128454 Ba\n0.256620 0.401837 0.871079 Ba\n0.241141 0.070989 0.197105 Ba\n0.756175 0.929243 0.802770 Ba\n0.710638 0.754347 0.444365 Ba\n0.289585 0.245726 0.555615 Ba\n0.770505 0.203651 0.358047 Al\n0.229605 0.796510 0.641817 Al\n0.733162 0.154844 0.026812 Al\n0.242287 0.845670 0.973175 Al\n0.253531 0.530881 0.321659 Al\n0.746101 0.469401 0.678353 Al\n0.975815 0.658299 0.281834 F\n0.023754 0.341818 0.718397 F\n0.737337 0.250956 0.908743 F\n0.238301 0.751288 0.091356 F\n0.990482 0.286665 0.049081 F\n0.032598 0.680142 0.945933 F\n0.455867 0.717547 0.278020 F\n0.544292 0.282270 0.721728 F\n0.509476 0.319737 0.056288 F\n0.510987 0.712710 0.949449 F\n0.551082 0.397695 0.372980 F\n0.449101 0.602319 0.626901 F\n0.737865 0.118028 0.476114 F\n0.262221 0.881943 0.523821 F\n0.978577 0.012106 0.346570 F\n0.021452 0.987902 0.653306 F\n0.302869 0.429774 0.224620 F\n0.696238 0.570625 0.775521 F\n0.054664 0.333886 0.378805 F\n0.945241 0.666028 0.621239 F\n0.506936 0.069933 0.340006 F\n0.493301 0.930273 0.659931 F\n0.229818 0.595658 0.431550 F\n0.770396 0.404370 0.568467 F\n0.733336 0.011780 0.136953 F\n0.246246 0.988168 0.862896 F\n0.811717 0.292115 0.240332 F\n0.189345 0.707901 0.759223 F\n0.453081 0.023589 0.004157 F\n0.952838 0.977193 0.994927 F\n",
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"formula_full": "Ba6 Al6 F30",
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"updated_at": "2021-11-28T01:34:42.657000Z",
"spacegroup": 1
},
{
"id": "mp-699457",
"created_at": "2022-09-04T14:39:31.614376Z",
"structure_string": "Na16 Zn8 Ge16 H32 O64\n1.0\n8.838708 0.000000 0.000000\n0.000000 13.144533 0.000000\n0.000000 0.000000 13.263048\nNa Zn Ge H O\n16 8 16 32 64\ndirect\n0.744332 0.874441 0.147228 Na\n0.755668 0.374441 0.352772 Na\n0.755668 0.125559 0.647228 Na\n0.744332 0.625559 0.852772 Na\n0.255668 0.125559 0.852772 Na\n0.244332 0.625559 0.647228 Na\n0.244332 0.874441 0.352772 Na\n0.255668 0.374441 0.147228 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.494402 0.750000 0.000000 Na\n0.005598 0.250000 0.500000 Na\n0.505598 0.250000 0.000000 Na\n0.994402 0.750000 0.500000 Na\n0.876206 0.627072 0.251328 Zn\n0.623794 0.127072 0.248672 Zn\n0.623794 0.372928 0.751328 Zn\n0.876206 0.872928 0.748672 Zn\n0.123794 0.372928 0.748672 Zn\n0.376206 0.872928 0.751328 Zn\n0.376206 0.627072 0.248672 Zn\n0.123794 0.127072 0.251328 Zn\n0.874039 0.000664 0.377535 Ge\n0.625961 0.500664 0.122465 Ge\n0.625961 0.999336 0.877535 Ge\n0.874039 0.499336 0.622465 Ge\n0.125961 0.999336 0.622465 Ge\n0.374039 0.499336 0.877535 Ge\n0.374039 0.000664 0.122465 Ge\n0.125961 0.500664 0.377535 Ge\n0.120382 0.752268 0.120692 Ge\n0.379618 0.252268 0.379308 Ge\n0.379618 0.247732 0.620692 Ge\n0.120382 0.747732 0.879308 Ge\n0.879618 0.247732 0.879308 Ge\n0.620382 0.747732 0.620692 Ge\n0.620382 0.752268 0.379308 Ge\n0.879618 0.252268 0.120692 Ge\n0.090533 0.920495 0.169238 H\n0.409467 0.420495 0.330762 H\n0.409467 0.079505 0.669238 H\n0.090533 0.579505 0.830762 H\n0.909467 0.079505 0.830762 H\n0.590533 0.579505 0.669238 H\n0.590533 0.920495 0.330762 H\n0.909467 0.420495 0.169238 H\n0.902838 0.832722 0.329490 H\n0.597162 0.332722 0.170510 H\n0.597162 0.167278 0.829490 H\n0.902838 0.667278 0.670510 H\n0.097162 0.167278 0.670510 H\n0.402838 0.667278 0.829490 H\n0.402838 0.832722 0.170510 H\n0.097162 0.332722 0.329490 H\n0.849509 0.957938 0.545964 H\n0.650491 0.457938 0.954036 H\n0.650491 0.042062 0.045964 H\n0.849509 0.542062 0.454036 H\n0.150491 0.042062 0.454036 H\n0.349509 0.542062 0.045964 H\n0.349509 0.957938 0.954036 H\n0.150491 0.457938 0.545964 H\n0.846182 0.709175 0.044828 H\n0.653818 0.209175 0.455172 H\n0.653818 0.290825 0.544828 H\n0.846182 0.790825 0.955172 H\n0.153818 0.290825 0.955172 H\n0.346182 0.790825 0.544828 H\n0.346182 0.709175 0.455172 H\n0.153818 0.209175 0.044828 H\n0.021305 0.873292 0.131550 O\n0.478695 0.373292 0.368450 O\n0.478695 0.126708 0.631550 O\n0.021305 0.626708 0.868450 O\n0.978695 0.126708 0.868450 O\n0.521305 0.626708 0.631550 O\n0.521305 0.873292 0.368450 O\n0.978695 0.373292 0.131550 O\n0.972179 0.879300 0.367581 O\n0.527821 0.379300 0.132419 O\n0.527821 0.120700 0.867581 O\n0.972179 0.620700 0.632419 O\n0.027821 0.120700 0.632419 O\n0.472179 0.620700 0.867581 O\n0.472179 0.879300 0.132419 O\n0.027821 0.379300 0.367581 O\n0.783706 0.000555 0.500565 O\n0.716294 0.500555 0.999435 O\n0.716294 0.999445 0.000565 O\n0.783706 0.499445 0.499435 O\n0.216294 0.999445 0.499435 O\n0.283706 0.499445 0.000565 O\n0.283706 0.000555 0.999435 O\n0.216294 0.500555 0.500565 O\n0.982953 0.656227 0.122789 O\n0.517047 0.156227 0.377211 O\n0.517047 0.343773 0.622789 O\n0.982953 0.843773 0.877211 O\n0.017047 0.343773 0.877211 O\n0.482953 0.843773 0.622789 O\n0.482953 0.656227 0.377211 O\n0.017047 0.156227 0.122789 O\n0.214812 0.750000 0.000000 O\n0.285188 0.250000 0.500000 O\n0.785188 0.250000 0.000000 O\n0.714812 0.750000 0.500000 O\n0.011286 0.097023 0.377000 O\n0.488714 0.597023 0.123000 O\n0.488714 0.902977 0.877000 O\n0.011286 0.402977 0.623000 O\n0.988714 0.902977 0.623000 O\n0.511286 0.402977 0.877000 O\n0.511286 0.097023 0.123000 O\n0.988714 0.597023 0.377000 O\n0.733201 0.000379 0.284345 O\n0.766799 0.500379 0.215655 O\n0.766799 0.999621 0.784345 O\n0.733201 0.499621 0.715655 O\n0.266799 0.999621 0.715655 O\n0.233201 0.499621 0.784345 O\n0.233201 0.000379 0.215655 O\n0.266799 0.500379 0.284345 O\n0.760594 0.751807 0.285692 O\n0.739406 0.251807 0.214308 O\n0.739406 0.248193 0.785692 O\n0.760594 0.748193 0.714308 O\n0.239406 0.248193 0.714308 O\n0.260594 0.748193 0.785692 O\n0.260594 0.751807 0.214308 O\n0.239406 0.251807 0.285692 O\n0.777209 0.750000 0.000000 O\n0.722791 0.250000 0.500000 O\n0.222791 0.250000 0.000000 O\n0.277209 0.750000 0.500000 O\n",
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"elements": [
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{
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"structure_string": "Mn4 Re8 O32\n1.0\n5.961656 0.000568 0.000103\n2.980564 -5.162575 13.154547\n-0.000981 -10.324305 0.000555\nMn Re O\n4 8 32\ndirect\n0.500002 0.000001 0.499999 Mn\n0.250001 0.499999 0.250002 Mn\n0.749997 0.500000 0.749998 Mn\n0.000000 0.000000 0.000000 Mn\n0.681145 0.637644 0.347876 Re\n0.431159 0.137630 0.097847 Re\n0.181157 0.637631 0.847853 Re\n0.931155 0.137643 0.597884 Re\n0.068851 0.862362 0.402119 Re\n0.818848 0.362362 0.152116 Re\n0.568849 0.862361 0.902150 Re\n0.318844 0.362360 0.652156 Re\n0.134724 0.730570 0.468027 O\n0.884723 0.230571 0.218019 O\n0.634722 0.730574 0.968030 O\n0.384721 0.230572 0.718036 O\n0.615275 0.769433 0.281972 O\n0.365280 0.269427 0.031965 O\n0.115281 0.769427 0.781971 O\n0.865279 0.269430 0.531982 O\n0.286433 0.906440 0.462264 O\n0.036428 0.406441 0.212262 O\n0.786446 0.906449 0.962277 O\n0.536441 0.406447 0.712280 O\n0.699829 0.593532 0.530841 O\n0.449829 0.093541 0.280792 O\n0.199828 0.593539 0.030803 O\n0.949833 0.093530 0.780851 O\n0.946205 0.593562 0.291200 O\n0.696241 0.093553 0.041180 O\n0.446238 0.593550 0.791185 O\n0.196214 0.093559 0.541200 O\n0.803795 0.906439 0.458800 O\n0.553792 0.406441 0.208799 O\n0.303767 0.906449 0.958814 O\n0.053762 0.406448 0.708819 O\n0.050172 0.906470 0.219156 O\n0.800171 0.406469 0.969153 O\n0.550175 0.906462 0.719197 O\n0.300174 0.406461 0.469206 O\n0.463562 0.593560 0.287735 O\n0.213552 0.093553 0.037719 O\n0.963554 0.593551 0.787722 O\n0.713578 0.093560 0.537740 O\n",
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{
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"id": "mp-774823",
"created_at": "2022-09-04T14:43:37.753343Z",
"structure_string": "Ti4 Mn4 P8 O32\n1.0\n0.030866 -0.000021 5.017476\n10.105883 6.047255 0.067929\n-10.106161 6.047719 -0.067974\nTi Mn P O\n4 4 8 32\ndirect\n0.469577 0.485399 0.264564 Ti\n0.469580 0.985404 0.764574 Ti\n0.530420 0.514600 0.735433 Ti\n0.530423 0.014594 0.235426 Ti\n0.968611 0.761072 0.488934 Mn\n0.031325 0.238932 0.511065 Mn\n0.968735 0.261101 0.988957 Mn\n0.031347 0.738911 0.011068 Mn\n0.446624 0.172499 0.077416 P\n0.446574 0.672500 0.577425 P\n0.553412 0.827500 0.922579 P\n0.553401 0.327498 0.422576 P\n0.889070 0.571677 0.178362 P\n0.889073 0.071682 0.678378 P\n0.110927 0.428325 0.821630 P\n0.110914 0.928317 0.321629 P\n0.642208 0.401524 0.348519 O\n0.642223 0.901527 0.848526 O\n0.357775 0.598473 0.651481 O\n0.357823 0.098474 0.151472 O\n0.745807 0.176037 0.073852 O\n0.745764 0.676027 0.573871 O\n0.254226 0.823977 0.926132 O\n0.254214 0.323969 0.426131 O\n0.185625 0.548709 0.201242 O\n0.185630 0.048719 0.701260 O\n0.814366 0.451286 0.798754 O\n0.814352 0.951277 0.298747 O\n0.135906 0.354331 0.895555 O\n0.135869 0.854314 0.395549 O\n0.864116 0.645674 0.104437 O\n0.864123 0.145684 0.604455 O\n0.310868 0.106928 0.939702 O\n0.310844 0.606925 0.439700 O\n0.310909 0.310234 0.142994 O\n0.310878 0.810234 0.643000 O\n0.689106 0.689762 0.857006 O\n0.689102 0.189763 0.357004 O\n0.689147 0.893068 0.060303 O\n0.689137 0.393070 0.560297 O\n0.735316 0.633369 0.310714 O\n0.735320 0.133378 0.810729 O\n0.735342 0.439301 0.116649 O\n0.735346 0.939304 0.616663 O\n0.264675 0.366631 0.689277 O\n0.264674 0.866623 0.189277 O\n0.264661 0.560702 0.883345 O\n0.264632 0.060695 0.383339 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Ti",
"density": 3.1706635864589217,
"density_atomic": 0.07826880795881562,
"volume": 613.271126158676,
"volume_molar": 7.694177178690136,
"formula_full": "Ti4 Mn4 P8 O32",
"formula_reduced": "TiMn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -406.28138245,
"energy_per_atom": -8.464195467708334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.62538245,
"band_gap": 1.7391,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.052000Z",
"spacegroup": 11
}
]
}