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{
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"results": [
{
"id": "mp-772636",
"created_at": "2022-09-04T14:48:20.515621Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.535819 0.000000 0.000000\n0.123896 8.568154 0.000000\n0.014720 0.735574 10.088602\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.500071 0.744053 0.371718 Na\n0.499929 0.255947 0.628282 Na\n0.765627 0.908471 0.121773 Li\n0.770560 0.913181 0.625969 Li\n0.977274 0.723025 0.377752 Li\n0.976070 0.723459 0.877439 Li\n0.517363 0.728451 0.874379 Li\n0.482637 0.271549 0.125621 Li\n0.023930 0.276541 0.122561 Li\n0.022726 0.276975 0.622248 Li\n0.229440 0.086819 0.374031 Li\n0.234373 0.091529 0.878227 Li\n0.246839 0.663581 0.103800 Fe\n0.244664 0.658461 0.608691 Fe\n0.755336 0.341539 0.391309 Fe\n0.753161 0.336419 0.896200 Fe\n0.752687 0.588827 0.141918 P\n0.755178 0.589779 0.645796 P\n0.244822 0.410221 0.354204 P\n0.247313 0.411173 0.858082 P\n0.247011 0.966470 0.141588 C\n0.239787 0.959000 0.647079 C\n0.760213 0.041000 0.352921 C\n0.752989 0.033530 0.858412 C\n0.778533 0.897733 0.321581 O\n0.745767 0.888107 0.830762 O\n0.247178 0.925565 0.020579 O\n0.250794 0.923834 0.524323 O\n0.238488 0.857592 0.238678 O\n0.246440 0.846519 0.741926 O\n0.933243 0.689579 0.082814 O\n0.560282 0.690671 0.099394 O\n0.930361 0.701497 0.594664 O\n0.556761 0.679710 0.600111 O\n0.770742 0.571563 0.295798 O\n0.225122 0.572168 0.410940 O\n0.758493 0.569668 0.800961 O\n0.253719 0.576338 0.910053 O\n0.746281 0.423662 0.089947 O\n0.241507 0.430332 0.199039 O\n0.774878 0.427832 0.589060 O\n0.229258 0.428437 0.704202 O\n0.443239 0.320290 0.399889 O\n0.069639 0.298503 0.405336 O\n0.439718 0.309329 0.900606 O\n0.066757 0.310421 0.917186 O\n0.753560 0.153481 0.258074 O\n0.761512 0.142408 0.761322 O\n0.749206 0.076166 0.475677 O\n0.752822 0.074435 0.979421 O\n0.254233 0.111893 0.169238 O\n0.221467 0.102267 0.678419 O\n",
"nsites": 52,
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"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8177943306571493,
"density_atomic": 0.09204179382343125,
"volume": 564.9607405496074,
"volume_molar": 6.542832891276107,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.64441225,
"energy_per_atom": -7.185469466346154,
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"energy_uncorrected": -345.38441225,
"band_gap": 4.0232,
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"is_magnetic": true,
"total_magnetization": 15.9999762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.660000Z",
"spacegroup": 2
},
{
"id": "mp-708969",
"created_at": "2022-09-04T14:48:12.054106Z",
"structure_string": "P4 H48 Pd2 C24 Br4 N12\n1.0\n12.021813 0.000000 0.000000\n0.000000 7.434562 0.000000\n0.000000 6.515796 10.516232\nP H Pd C Br N\n4 48 2 24 4 12\ndirect\n0.674409 0.412242 0.952052 P\n0.825591 0.412242 0.452052 P\n0.325591 0.587758 0.047948 P\n0.174409 0.587758 0.547948 P\n0.660175 0.593321 0.719700 H\n0.839825 0.593321 0.219700 H\n0.339825 0.406679 0.280300 H\n0.160175 0.406679 0.780300 H\n0.615616 0.325303 0.794705 H\n0.884384 0.325303 0.294705 H\n0.384384 0.674697 0.205295 H\n0.115616 0.674697 0.705295 H\n0.824154 0.551063 0.022857 H\n0.675846 0.551063 0.522857 H\n0.175846 0.448937 0.977143 H\n0.324154 0.448937 0.477143 H\n0.788747 0.734038 0.861490 H\n0.711253 0.734038 0.361490 H\n0.211253 0.265962 0.138510 H\n0.288747 0.265962 0.638510 H\n0.673224 0.025219 0.062017 H\n0.826776 0.025219 0.562017 H\n0.326776 0.974781 0.937983 H\n0.173224 0.974781 0.437983 H\n0.752574 0.111929 0.147295 H\n0.747426 0.111929 0.647295 H\n0.247426 0.888071 0.852705 H\n0.252574 0.888071 0.352705 H\n0.854115 0.675936 0.696720 H\n0.645885 0.675936 0.196720 H\n0.145885 0.324064 0.303280 H\n0.354115 0.324064 0.803280 H\n0.953621 0.475324 0.733576 H\n0.546379 0.475324 0.233576 H\n0.046379 0.524676 0.266424 H\n0.453621 0.524676 0.766424 H\n0.935728 0.248497 0.079437 H\n0.564272 0.248497 0.579437 H\n0.064272 0.751503 0.920563 H\n0.435728 0.751503 0.420563 H\n0.003457 0.223620 0.960174 H\n0.496543 0.223620 0.460174 H\n0.996543 0.776380 0.039826 H\n0.503457 0.776380 0.539826 H\n0.893881 0.105180 0.838751 H\n0.606119 0.105180 0.338751 H\n0.106119 0.894820 0.161249 H\n0.393881 0.894820 0.661249 H\n0.750334 0.043897 0.877135 H\n0.749666 0.043897 0.377135 H\n0.249666 0.956103 0.122865 H\n0.250334 0.956103 0.622865 H\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.680047 0.429559 0.795347 C\n0.819953 0.429559 0.295347 C\n0.319953 0.570441 0.204653 C\n0.180047 0.570441 0.704653 C\n0.804650 0.566095 0.931662 C\n0.695350 0.566095 0.431662 C\n0.195350 0.433905 0.068338 C\n0.304650 0.433905 0.568338 C\n0.735576 0.140883 0.052040 C\n0.764424 0.140883 0.552040 C\n0.264424 0.859117 0.947960 C\n0.235576 0.859117 0.447960 C\n0.876946 0.510797 0.767128 C\n0.623054 0.510797 0.267128 C\n0.123054 0.489203 0.232872 C\n0.376946 0.489203 0.732872 C\n0.924396 0.265990 0.985998 C\n0.575604 0.265990 0.485998 C\n0.075604 0.734010 0.014002 C\n0.424396 0.734010 0.514002 C\n0.818349 0.149169 0.869755 C\n0.681651 0.149169 0.369755 C\n0.181651 0.850831 0.130245 C\n0.318349 0.850831 0.630245 C\n0.454177 0.119592 0.140642 Br\n0.045823 0.119592 0.640642 Br\n0.545823 0.880408 0.859358 Br\n0.954177 0.880408 0.359358 Br\n0.789213 0.369206 0.771387 N\n0.710787 0.369206 0.271387 N\n0.210787 0.630794 0.228613 N\n0.289213 0.630794 0.728613 N\n0.898195 0.488934 0.890764 N\n0.601805 0.488934 0.390764 N\n0.101805 0.511066 0.109236 N\n0.398195 0.511066 0.609236 N\n0.838155 0.117295 0.996251 N\n0.661845 0.117295 0.496251 N\n0.161845 0.882705 0.003749 N\n0.338155 0.882705 0.503749 N\n",
"nsites": 94,
"nelements": 6,
"elements": [
"P",
"H",
"Pd",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-P-Pd",
"density": 2.051264908556076,
"density_atomic": 0.1000097494473183,
"volume": 939.9083641291988,
"volume_molar": 6.0215536917950745,
"formula_full": "P4 H48 Pd2 C24 Br4 N12",
"formula_reduced": "P2H24PdC12(BrN3)2",
"formula_anonymous": "AB2C2D6E12F24",
"energy": -537.8797221599999,
"energy_per_atom": -5.722124703829786,
"energy_above_hull": null,
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"energy_uncorrected": -531.41172216,
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"total_magnetization": 0.0031034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:36.647000Z",
"spacegroup": 14
},
{
"id": "mp-1202148",
"created_at": "2022-09-04T14:48:11.419682Z",
"structure_string": "B2 P8 H72 Rh2 C72 F40\n1.0\n11.547376 0.003501 -4.166052\n-3.176035 11.953724 -3.248695\n0.002406 0.000166 16.051324\nB P H Rh C F\n2 8 72 2 72 40\ndirect\n0.394684 0.671727 0.744277 B\n0.605316 0.328273 0.255723 B\n0.833992 0.124473 0.866671 P\n0.166008 0.875527 0.133329 P\n0.893220 0.384722 0.744181 P\n0.106780 0.615278 0.255819 P\n0.095041 0.278323 0.884504 P\n0.904959 0.721677 0.115496 P\n0.774112 0.106687 0.637026 P\n0.225888 0.893313 0.362974 P\n0.157415 0.225076 0.754485 H\n0.842585 0.774924 0.245515 H\n0.171227 0.371945 0.792797 H\n0.828773 0.628055 0.207203 H\n0.280445 0.314579 0.859028 H\n0.719555 0.685421 0.140972 H\n0.654707 0.192453 0.835612 H\n0.345293 0.807547 0.164388 H\n0.622762 0.051635 0.762790 H\n0.377238 0.948365 0.237210 H\n0.643498 0.079930 0.882504 H\n0.356502 0.920070 0.117496 H\n0.973331 0.587252 0.809205 H\n0.026669 0.412748 0.190795 H\n0.996134 0.523554 0.899122 H\n0.003866 0.476446 0.100878 H\n0.089380 0.516861 0.834085 H\n0.910620 0.483139 0.165915 H\n0.984349 0.398399 0.632871 H\n0.015651 0.601601 0.367129 H\n0.826029 0.343405 0.574342 H\n0.173971 0.656595 0.425658 H\n0.888049 0.489539 0.636022 H\n0.111951 0.510461 0.363978 H\n0.570437 0.129415 0.587885 H\n0.429563 0.870585 0.412115 H\n0.660110 0.212986 0.549528 H\n0.339890 0.787014 0.450472 H\n0.603633 0.066176 0.489145 H\n0.396367 0.933824 0.510855 H\n0.802184 0.956441 0.910549 H\n0.197816 0.043559 0.089451 H\n0.801466 0.923937 0.795407 H\n0.198534 0.076063 0.204593 H\n0.940183 0.981254 0.894428 H\n0.059817 0.018746 0.105572 H\n0.985909 0.209243 0.027107 H\n0.014091 0.790757 0.972893 H\n0.870650 0.281022 0.004699 H\n0.129350 0.718978 0.995301 H\n0.843439 0.150654 0.025472 H\n0.156561 0.849346 0.974528 H\n0.891239 0.180146 0.558452 H\n0.108761 0.819854 0.441548 H\n0.953073 0.082347 0.609044 H\n0.046927 0.917653 0.390956 H\n0.823262 0.033271 0.501978 H\n0.176738 0.966729 0.498022 H\n0.270218 0.400490 0.022620 H\n0.729782 0.599510 0.977380 H\n0.164371 0.476147 0.980509 H\n0.835629 0.523853 0.019491 H\n0.137375 0.388057 0.045605 H\n0.862625 0.611943 0.954395 H\n0.246245 0.189598 0.957690 H\n0.753755 0.810402 0.042310 H\n0.112012 0.148868 0.974024 H\n0.887988 0.851132 0.025976 H\n0.118942 0.088915 0.862940 H\n0.881058 0.911085 0.137060 H\n0.674585 0.345780 0.684229 H\n0.325415 0.654220 0.315771 H\n0.742041 0.416942 0.807293 H\n0.257959 0.583058 0.192707 H\n0.743045 0.492526 0.727776 H\n0.256955 0.507474 0.272224 H\n0.674659 0.911204 0.542173 H\n0.325341 0.088796 0.457827 H\n0.795071 0.923582 0.648118 H\n0.204929 0.076418 0.351882 H\n0.655099 0.945105 0.650354 H\n0.344901 0.054895 0.349646 H\n0.898271 0.224542 0.785378 Rh\n0.101729 0.775458 0.214622 Rh\n0.412574 0.657133 0.917399 C\n0.587426 0.342867 0.082601 C\n0.506841 0.679862 0.706910 C\n0.493159 0.320138 0.293090 C\n0.528233 0.808362 0.062616 C\n0.471767 0.191638 0.937384 C\n0.514734 0.824083 0.913444 C\n0.485266 0.175917 0.086556 C\n0.716685 0.693254 0.723277 C\n0.283315 0.306746 0.276723 C\n0.338554 0.850449 0.688957 C\n0.661446 0.149551 0.311043 C\n0.309472 0.758748 0.717161 C\n0.690528 0.241252 0.282839 C\n0.685213 0.672420 0.627610 C\n0.314787 0.327580 0.372390 C\n0.205234 0.753546 0.735686 C\n0.794766 0.246454 0.264314 C\n0.230879 0.297982 0.600179 C\n0.769121 0.702018 0.399821 C\n0.480678 0.658226 0.610987 C\n0.519322 0.341774 0.389013 C\n0.454196 0.700396 0.015252 C\n0.545804 0.299604 0.984748 C\n0.165124 0.371855 0.572269 C\n0.834876 0.628145 0.427731 C\n0.271496 0.929256 0.679102 C\n0.728504 0.070744 0.320898 C\n0.212597 0.487281 0.617585 C\n0.787403 0.512719 0.382415 C\n0.134802 0.829535 0.726316 C\n0.865198 0.170465 0.273684 C\n0.564927 0.654671 0.570650 C\n0.435073 0.345329 0.429350 C\n0.557418 0.871617 0.010529 C\n0.442582 0.128383 0.989471 C\n0.386681 0.456441 0.716915 C\n0.613319 0.543559 0.283085 C\n0.168303 0.918553 0.697384 C\n0.831697 0.081447 0.302616 C\n0.343772 0.341210 0.673126 C\n0.656228 0.658790 0.326874 C\n0.442640 0.714975 0.861630 C\n0.557360 0.285025 0.138370 C\n0.324691 0.535550 0.692805 C\n0.675309 0.464450 0.307195 C\n0.628675 0.695953 0.760248 C\n0.371325 0.304047 0.239752 C\n0.184665 0.299751 0.816252 C\n0.815335 0.700249 0.183748 C\n0.673267 0.110651 0.833845 C\n0.326733 0.889349 0.166155 C\n0.998194 0.515890 0.830027 C\n0.001806 0.484110 0.169973 C\n0.898023 0.405653 0.636518 C\n0.101977 0.594347 0.363482 C\n0.639128 0.131102 0.558268 C\n0.360872 0.868898 0.441732 C\n0.845699 0.982976 0.867037 C\n0.154301 0.017024 0.132963 C\n0.889040 0.198239 0.993144 C\n0.110960 0.801761 0.006856 C\n0.869365 0.100091 0.569907 C\n0.130635 0.899909 0.430093 C\n0.174341 0.397344 0.993684 C\n0.825659 0.602656 0.006316 C\n0.148076 0.165286 0.923417 C\n0.851924 0.834714 0.076583 C\n0.749414 0.412607 0.740293 C\n0.250586 0.587393 0.259707 C\n0.719267 0.957309 0.617748 C\n0.280733 0.042691 0.382252 C\n0.338267 0.551887 0.878799 F\n0.661733 0.448113 0.121201 F\n0.142873 0.551709 0.582269 F\n0.857127 0.448291 0.417731 F\n0.629157 0.977458 0.055128 F\n0.370843 0.022542 0.944872 F\n0.498032 0.492447 0.787620 F\n0.501968 0.507553 0.212380 F\n0.833259 0.710048 0.780143 F\n0.166741 0.289952 0.219857 F\n0.670893 0.714897 0.854405 F\n0.329107 0.285103 0.145595 F\n0.549996 0.890751 0.868221 F\n0.450004 0.109249 0.131779 F\n0.168865 0.670808 0.767133 F\n0.831135 0.329192 0.232867 F\n0.439300 0.871195 0.670897 F\n0.560700 0.128805 0.329103 F\n0.056647 0.330526 0.499238 F\n0.943353 0.669474 0.500762 F\n0.307726 0.017229 0.653507 F\n0.692274 0.982771 0.346493 F\n0.422449 0.638250 0.064507 F\n0.577551 0.361750 0.935493 F\n0.365027 0.639043 0.550248 F\n0.634973 0.360957 0.449752 F\n0.571956 0.850740 0.157000 F\n0.428044 0.149260 0.843000 F\n0.531690 0.634349 0.477065 F\n0.468310 0.365651 0.522935 F\n0.410509 0.270541 0.699689 F\n0.589491 0.729459 0.300310 F\n0.769415 0.669139 0.591271 F\n0.230585 0.330861 0.408729 F\n0.102374 0.994509 0.688928 F\n0.897626 0.005491 0.311072 F\n0.035768 0.819306 0.746521 F\n0.964232 0.180694 0.253479 F\n0.186396 0.186241 0.555978 F\n0.813604 0.813759 0.444022 F\n",
"nsites": 196,
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"elements": [
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"P",
"H",
"Rh",
"C",
"F"
],
"chemical_system": "B-C-F-H-P-Rh",
"density": 1.6279896458212915,
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"volume": 2215.9374887863687,
"volume_molar": 6.808514016751243,
"formula_full": "B2 P8 H72 Rh2 C72 F40",
"formula_reduced": "BP4H36Rh(C9F5)4",
"formula_anonymous": "ABC4D20E36F36",
"energy": -1162.74356757,
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"updated_at": "2021-11-28T01:38:25.872000Z",
"spacegroup": 2
},
{
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