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{
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"results": [
{
"id": "mp-1197444",
"created_at": "2022-09-04T14:39:05.855511Z",
"structure_string": "Li8 Si12 H120 C40 N16\n1.0\n9.854509 7.882931 -2.056875\n9.854509 -7.882931 -2.056875\n-0.027059 -0.000000 -14.466171\nLi Si H C N\n8 12 120 40 16\ndirect\n0.157753 0.836826 0.666627 Li\n0.163174 0.842247 0.833373 Li\n0.842247 0.163174 0.333373 Li\n0.836826 0.157753 0.166627 Li\n0.347539 0.761319 0.649858 Li\n0.238681 0.652461 0.850142 Li\n0.652461 0.238681 0.350142 Li\n0.761319 0.347539 0.149858 Li\n0.151873 0.637088 0.700705 Si\n0.362912 0.848127 0.799295 Si\n0.848127 0.362912 0.299295 Si\n0.637088 0.151873 0.200705 Si\n0.966495 0.775479 0.831314 Si\n0.224521 0.033505 0.668686 Si\n0.033505 0.224521 0.168686 Si\n0.775479 0.966495 0.331314 Si\n0.267231 0.680599 0.496495 Si\n0.319401 0.732769 0.003505 Si\n0.732769 0.319401 0.503505 Si\n0.680599 0.267231 0.996495 Si\n0.112630 0.509021 0.882236 H\n0.490979 0.887370 0.617764 H\n0.887370 0.490979 0.117764 H\n0.509021 0.112630 0.382236 H\n0.171771 0.390773 0.826409 H\n0.609227 0.828229 0.673591 H\n0.828229 0.609227 0.173591 H\n0.390773 0.171771 0.326409 H\n0.246056 0.432303 0.901757 H\n0.567697 0.753944 0.598243 H\n0.753944 0.567697 0.098243 H\n0.432303 0.246056 0.401757 H\n0.374878 0.512843 0.665378 H\n0.487157 0.625122 0.834622 H\n0.625122 0.487157 0.334622 H\n0.512843 0.374878 0.165378 H\n0.395937 0.434794 0.777840 H\n0.565206 0.604063 0.722160 H\n0.604063 0.565206 0.222160 H\n0.434794 0.395937 0.277840 H\n0.323668 0.392625 0.700474 H\n0.607375 0.676332 0.799526 H\n0.676332 0.607375 0.299526 H\n0.392625 0.323668 0.200474 H\n0.929180 0.602134 0.927413 H\n0.397866 0.070820 0.572587 H\n0.070820 0.397866 0.072587 H\n0.602134 0.929180 0.427413 H\n0.809849 0.706988 0.922259 H\n0.293012 0.190151 0.577741 H\n0.190151 0.293012 0.077741 H\n0.706988 0.809849 0.422259 H\n0.862800 0.633767 0.824229 H\n0.366233 0.137200 0.675771 H\n0.137200 0.366233 0.175771 H\n0.633767 0.862800 0.324229 H\n0.022187 0.790547 0.988670 H\n0.209453 0.977813 0.511330 H\n0.977813 0.209453 0.011330 H\n0.790547 0.022187 0.488670 H\n0.007148 0.919183 0.915306 H\n0.080817 0.992852 0.584694 H\n0.992852 0.080817 0.084694 H\n0.919183 0.007148 0.415306 H\n0.891639 0.872109 0.970077 H\n0.127891 0.108361 0.529923 H\n0.108361 0.127891 0.029923 H\n0.872109 0.891639 0.470077 H\n0.911227 0.955013 0.730187 H\n0.044987 0.088773 0.769813 H\n0.088773 0.044987 0.269813 H\n0.955013 0.911227 0.230187 H\n0.850335 0.856343 0.699134 H\n0.143657 0.149665 0.800866 H\n0.149665 0.143657 0.300866 H\n0.856343 0.850335 0.199134 H\n0.798900 0.916840 0.804011 H\n0.083160 0.201100 0.695989 H\n0.201100 0.083160 0.195989 H\n0.916840 0.798900 0.304011 H\n0.138646 0.844258 0.423826 H\n0.155742 0.861354 0.076174 H\n0.861354 0.155742 0.576174 H\n0.844258 0.138646 0.923826 H\n0.198069 0.750060 0.342126 H\n0.249940 0.801931 0.157874 H\n0.801931 0.249940 0.657874 H\n0.750060 0.198069 0.842126 H\n0.089470 0.724280 0.429211 H\n0.275720 0.910530 0.070789 H\n0.910530 0.275720 0.570789 H\n0.724280 0.089470 0.929211 H\n0.364743 0.482230 0.505984 H\n0.517770 0.635257 0.994016 H\n0.635257 0.517770 0.494016 H\n0.482230 0.364743 0.005984 H\n0.229704 0.500441 0.479860 H\n0.499559 0.770296 0.020140 H\n0.770296 0.499559 0.520140 H\n0.500441 0.229704 0.979860 H\n0.331698 0.537620 0.390717 H\n0.462380 0.668302 0.109283 H\n0.668302 0.462380 0.609283 H\n0.537620 0.331698 0.890717 H\n0.463265 0.694241 0.487188 H\n0.305759 0.536735 0.012812 H\n0.536735 0.305759 0.512812 H\n0.694241 0.463265 0.987188 H\n0.416774 0.723442 0.375026 H\n0.276558 0.583226 0.124974 H\n0.583226 0.276558 0.624974 H\n0.723442 0.416774 0.875026 H\n0.378582 0.823652 0.452804 H\n0.176348 0.621418 0.047196 H\n0.621418 0.176348 0.547196 H\n0.823652 0.378582 0.952804 H\n0.133135 0.412148 0.694014 H\n0.587852 0.866865 0.805986 H\n0.866865 0.587852 0.305986 H\n0.412148 0.133135 0.194014 H\n0.989520 0.439062 0.697137 H\n0.560938 0.010480 0.802863 H\n0.010480 0.560938 0.302863 H\n0.439062 0.989520 0.197137 H\n0.074064 0.447159 0.587078 H\n0.552840 0.925936 0.912922 H\n0.925936 0.552840 0.412922 H\n0.447159 0.074064 0.087078 H\n0.955583 0.730939 0.624084 H\n0.269061 0.044417 0.875916 H\n0.044417 0.269061 0.375916 H\n0.730939 0.955583 0.124084 H\n0.973166 0.633133 0.544743 H\n0.366867 0.026834 0.955257 H\n0.026834 0.366867 0.455257 H\n0.633133 0.973166 0.044743 H\n0.887730 0.621178 0.654076 H\n0.378822 0.112270 0.845924 H\n0.112270 0.378822 0.345924 H\n0.621178 0.887730 0.154076 H\n0.189119 0.462989 0.848608 C\n0.537011 0.810881 0.651392 C\n0.810881 0.537011 0.151392 C\n0.462989 0.189119 0.348608 C\n0.337994 0.464700 0.725565 C\n0.535300 0.662006 0.774435 C\n0.662006 0.535300 0.274435 C\n0.464700 0.337994 0.225565 C\n0.885459 0.669032 0.880591 C\n0.330968 0.114541 0.619409 C\n0.114541 0.330968 0.119409 C\n0.669032 0.885459 0.380591 C\n0.974874 0.844765 0.935702 C\n0.155235 0.025126 0.564298 C\n0.025126 0.155235 0.064298 C\n0.844765 0.974874 0.435702 C\n0.874063 0.885303 0.758634 C\n0.114697 0.125937 0.741366 C\n0.125937 0.114697 0.241366 C\n0.885303 0.874063 0.258634 C\n0.163169 0.757164 0.416189 C\n0.242836 0.836831 0.083811 C\n0.836831 0.242836 0.583811 C\n0.757164 0.163169 0.916189 C\n0.301530 0.536334 0.466587 C\n0.463666 0.698470 0.033413 C\n0.698470 0.463666 0.533413 C\n0.536334 0.301530 0.966587 C\n0.393115 0.735728 0.449761 C\n0.264272 0.606885 0.050239 C\n0.606885 0.264272 0.550239 C\n0.735728 0.393115 0.949761 C\n0.064479 0.464640 0.661161 C\n0.535360 0.935521 0.838839 C\n0.935521 0.535360 0.338839 C\n0.464640 0.064479 0.161161 C\n0.964530 0.644219 0.620264 C\n0.355781 0.035470 0.879736 C\n0.035470 0.355781 0.379736 C\n0.644219 0.964530 0.120264 C\n0.237639 0.530599 0.769418 N\n0.469401 0.762361 0.730582 N\n0.762361 0.469401 0.230582 N\n0.530599 0.237639 0.269418 N\n0.096867 0.733891 0.777241 N\n0.266109 0.903133 0.722759 N\n0.903133 0.266109 0.222759 N\n0.733891 0.096867 0.277241 N\n0.233288 0.698171 0.613410 N\n0.301829 0.766712 0.886590 N\n0.766712 0.301829 0.386590 N\n0.698171 0.233288 0.113410 N\n0.056069 0.578797 0.666024 N\n0.421203 0.943931 0.833976 N\n0.943931 0.421203 0.333976 N\n0.578797 0.056069 0.166024 N\n",
"nsites": 196,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.8995711766370925,
"density_atomic": 0.0871726486639233,
"volume": 2248.4116635670757,
"volume_molar": 6.908291594095251,
"formula_full": "Li8 Si12 H120 C40 N16",
"formula_reduced": "Li2Si3H30(C5N2)2",
"formula_anonymous": "A2B3C4D10E30",
"energy": -1049.40644863,
"energy_per_atom": -5.3541145338265315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1043.63044863,
"band_gap": 3.0675,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0136255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.576000Z",
"spacegroup": 15
},
{
"id": "mp-777532",
"created_at": "2022-09-04T14:39:58.613920Z",
"structure_string": "Li32 Ti5 Cr11 O48\n1.0\n5.041023 -0.012838 0.008958\n2.503138 4.375658 -0.008958\n-0.725658 1.254803 38.550082\nLi Ti Cr O\n32 5 11 48\ndirect\n0.088145 0.086829 0.249921 Li\n0.000848 0.502053 0.999959 Li\n0.062234 0.437234 0.187500 Li\n0.127053 0.375848 0.375041 Li\n0.185710 0.316014 0.562575 Li\n0.244411 0.252180 0.749824 Li\n0.312541 0.187497 0.937528 Li\n0.034585 0.786281 0.124898 Li\n0.379911 0.127359 0.125001 Li\n0.165845 0.654500 0.500065 Li\n0.279500 0.540845 0.874935 Li\n0.439268 0.058611 0.312471 Li\n0.497601 0.999475 0.499983 Li\n0.411281 0.409585 0.250102 Li\n0.529156 0.293650 0.625050 Li\n0.217335 0.960924 0.625419 Li\n0.343621 0.836561 0.999867 Li\n0.656886 0.161375 0.999952 Li\n0.786375 0.031886 0.375048 Li\n0.461561 0.718621 0.375133 Li\n0.585924 0.592335 0.749581 Li\n0.562428 0.937428 0.687500 Li\n0.711829 0.463145 0.125079 Li\n0.836632 0.345199 0.499785 Li\n0.624475 0.872601 0.875017 Li\n0.970199 0.211632 0.875215 Li\n0.683611 0.814268 0.062529 Li\n0.752359 0.754911 0.249999 Li\n0.812497 0.687541 0.437472 Li\n0.877180 0.619411 0.625176 Li\n0.941014 0.560710 0.812425 Li\n0.918650 0.904156 0.749950 Li\n0.025555 0.142507 0.062690 Ti\n0.599969 0.232577 0.812190 Ti\n0.396136 0.771136 0.187500 Ti\n0.767507 0.400555 0.312310 Ti\n0.857577 0.974969 0.562810 Ti\n0.141277 0.016546 0.437563 Cr\n0.106664 0.727571 0.312793 Cr\n0.232928 0.607928 0.687500 Cr\n0.352571 0.481664 0.062207 Cr\n0.483729 0.358159 0.437402 Cr\n0.272590 0.893713 0.812631 Cr\n0.731187 0.106187 0.187500 Cr\n0.518713 0.647590 0.562369 Cr\n0.641546 0.516277 0.937437 Cr\n0.890962 0.265962 0.687500 Cr\n0.983159 0.858730 0.937598 Cr\n0.090872 0.049480 0.340502 O\n0.050758 0.090012 0.159198 O\n0.075009 0.435274 0.283796 O\n0.194903 0.304709 0.659343 O\n0.060274 0.450009 0.091204 O\n0.181246 0.318631 0.465775 O\n0.304425 0.200937 0.841892 O\n0.321069 0.173899 0.032944 O\n0.443753 0.056355 0.409205 O\n0.066187 0.787019 0.215556 O\n0.429943 0.073293 0.216449 O\n0.190234 0.660845 0.591298 O\n0.332407 0.532935 0.965742 O\n0.042277 0.808814 0.034324 O\n0.157935 0.707407 0.409258 O\n0.285845 0.565234 0.783702 O\n0.217567 0.917525 0.715633 O\n0.191430 0.957551 0.534534 O\n0.292429 0.841858 0.909288 O\n0.433814 0.417277 0.340676 O\n0.582289 0.282015 0.715757 O\n0.412019 0.441187 0.159444 O\n0.534489 0.325798 0.534626 O\n0.658340 0.207096 0.909235 O\n0.338862 0.809767 0.091169 O\n0.466858 0.667429 0.465712 O\n0.582551 0.566430 0.840466 O\n0.434767 0.713862 0.283831 O\n0.542525 0.592567 0.659367 O\n0.689922 0.164565 0.090265 O\n0.832096 0.033340 0.465765 O\n0.789565 0.064922 0.284735 O\n0.715012 0.425758 0.215802 O\n0.835299 0.310409 0.590497 O\n0.966910 0.167807 0.965834 O\n0.674480 0.465872 0.034498 O\n0.792807 0.341910 0.409166 O\n0.564579 0.925473 0.783583 O\n0.935409 0.210299 0.784503 O\n0.550473 0.939579 0.591417 O\n0.681355 0.818753 0.965795 O\n0.698293 0.804943 0.158551 O\n0.825937 0.679425 0.533108 O\n0.943631 0.556246 0.909225 O\n0.798899 0.696069 0.342056 O\n0.929709 0.569903 0.715657 O\n0.950798 0.909489 0.840374 O\n0.907015 0.957289 0.659243 O\n",
"nsites": 96,
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"elements": [
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"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.5121737205546073,
"density_atomic": 0.1127181678632961,
"volume": 851.6816926658017,
"volume_molar": 5.342653162446372,
"formula_full": "Li32 Ti5 Cr11 O48",
"formula_reduced": "Li32Ti5Cr11O48",
"formula_anonymous": "A5B11C32D48",
"energy": -679.83221046,
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"energy_uncorrected": -624.86721046,
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"total_magnetization": 22.1161176,
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"updated_at": "2021-11-28T01:35:02.397000Z",
"spacegroup": 5
},
{
"id": "mp-21679",
"created_at": "2022-09-04T14:39:05.844554Z",
"structure_string": "Fe7 Pb7 F34\n1.0\n5.700439 8.272603 0.000000\n-5.700439 8.272603 0.000000\n0.000000 1.708881 7.543913\nFe Pb F\n7 7 34\ndirect\n0.500000 0.500000 0.500000 Fe\n0.163894 0.163894 0.465258 Fe\n0.836106 0.836106 0.534742 Fe\n0.862771 0.352294 0.199322 Fe\n0.352294 0.862771 0.199322 Fe\n0.137229 0.647706 0.800678 Fe\n0.647706 0.137229 0.800678 Fe\n0.000000 0.000000 0.000000 Pb\n0.259406 0.259406 0.898961 Pb\n0.740594 0.740594 0.101039 Pb\n0.836227 0.455780 0.704088 Pb\n0.455780 0.836227 0.704088 Pb\n0.163773 0.544220 0.295912 Pb\n0.544220 0.163773 0.295912 Pb\n0.742559 0.990975 0.991358 F\n0.990975 0.742559 0.991358 F\n0.257441 0.009025 0.008642 F\n0.009025 0.257441 0.008642 F\n0.245600 0.505465 0.981072 F\n0.505465 0.245600 0.981072 F\n0.754400 0.494535 0.018928 F\n0.494535 0.754400 0.018928 F\n0.036388 0.514783 0.805636 F\n0.514783 0.036388 0.805636 F\n0.963612 0.485217 0.194364 F\n0.485217 0.963612 0.194364 F\n0.788002 0.225961 0.806515 F\n0.225961 0.788002 0.806515 F\n0.211998 0.774039 0.193485 F\n0.774039 0.211998 0.193485 F\n0.281547 0.551210 0.615065 F\n0.551210 0.281547 0.615065 F\n0.718453 0.448790 0.384935 F\n0.448790 0.718453 0.384935 F\n0.024953 0.781832 0.615512 F\n0.781832 0.024953 0.615512 F\n0.975047 0.218168 0.384488 F\n0.218168 0.975047 0.384488 F\n0.111408 0.353410 0.540033 F\n0.353410 0.111408 0.540033 F\n0.888592 0.646590 0.459967 F\n0.646590 0.888592 0.459967 F\n0.752411 0.752411 0.769350 F\n0.247589 0.247589 0.230650 F\n0.098305 0.098305 0.702261 F\n0.901695 0.901695 0.297739 F\n0.572319 0.572319 0.688046 F\n0.427681 0.427681 0.311954 F\n",
"nsites": 48,
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"elements": [
"Fe",
"Pb",
"F"
],
"chemical_system": "F-Fe-Pb",
"density": 5.804880103774464,
"density_atomic": 0.0674627568584228,
"volume": 711.5036834431877,
"volume_molar": 8.926615276986162,
"formula_full": "Fe7 Pb7 F34",
"formula_reduced": "Fe7Pb7F34",
"formula_anonymous": "A7B7C34",
"energy": -278.03904188,
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"updated_at": "2021-11-28T01:34:24.524000Z",
"spacegroup": 12
},
{
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