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{
"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,
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"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-1201694",
"created_at": "2022-09-04T14:43:23.553063Z",
"structure_string": "K8 Tc36 O108 F44\n1.0\n8.554892 0.000000 -0.405353\n0.000000 14.664293 0.000000\n0.006460 0.000000 25.700964\nK Tc O F\n8 36 108 44\ndirect\n0.746189 0.449271 0.776383 K\n0.253811 0.949271 0.723617 K\n0.253811 0.550729 0.223617 K\n0.746189 0.050729 0.276383 K\n0.685531 0.711539 0.501252 K\n0.314469 0.211539 0.998748 K\n0.314469 0.288461 0.498748 K\n0.685531 0.788461 0.001252 K\n0.036227 0.664578 0.690120 Tc\n0.963773 0.164578 0.809880 Tc\n0.963773 0.335422 0.309880 Tc\n0.036227 0.835422 0.190120 Tc\n0.449206 0.676589 0.668345 Tc\n0.550794 0.176589 0.831655 Tc\n0.550794 0.323411 0.331655 Tc\n0.449206 0.823411 0.168345 Tc\n0.183605 0.594276 0.565196 Tc\n0.816395 0.094276 0.934804 Tc\n0.816395 0.405724 0.434804 Tc\n0.183605 0.905724 0.065196 Tc\n0.421252 0.642734 0.861521 Tc\n0.578748 0.142734 0.638479 Tc\n0.578748 0.357266 0.138479 Tc\n0.421252 0.857266 0.361521 Tc\n0.008509 0.657546 0.885475 Tc\n0.991491 0.157546 0.614525 Tc\n0.991491 0.342454 0.114525 Tc\n0.008509 0.842454 0.385475 Tc\n0.194642 0.435842 0.877405 Tc\n0.805358 0.935842 0.622595 Tc\n0.805358 0.564158 0.122595 Tc\n0.194642 0.064158 0.377405 Tc\n0.705958 0.412736 0.951781 Tc\n0.294042 0.912736 0.548219 Tc\n0.294042 0.587264 0.048219 Tc\n0.705958 0.087264 0.451781 Tc\n0.718955 0.438503 0.595686 Tc\n0.281045 0.938503 0.904314 Tc\n0.281045 0.561497 0.404314 Tc\n0.718955 0.061497 0.095686 Tc\n0.259654 0.365561 0.701217 Tc\n0.740346 0.865561 0.798783 Tc\n0.740346 0.634439 0.298783 Tc\n0.259654 0.134439 0.201217 Tc\n0.088765 0.761889 0.723271 O\n0.911235 0.261889 0.776729 O\n0.911235 0.238111 0.276729 O\n0.088765 0.738111 0.223271 O\n0.949937 0.596512 0.734530 O\n0.050063 0.096512 0.765470 O\n0.050063 0.403488 0.265470 O\n0.949937 0.903488 0.234531 O\n0.886676 0.699530 0.648488 O\n0.113324 0.199530 0.851512 O\n0.113324 0.300470 0.351512 O\n0.886676 0.800470 0.148488 O\n0.593692 0.614203 0.699505 O\n0.406308 0.114203 0.800495 O\n0.406308 0.385797 0.300495 O\n0.593692 0.885797 0.199505 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F\n0.443588 0.428684 0.719334 F\n0.556412 0.928684 0.780666 F\n0.556412 0.571316 0.280666 F\n0.443588 0.071316 0.219334 F\n",
"nsites": 196,
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"elements": [
"K",
"Tc",
"O",
"F"
],
"chemical_system": "F-K-O-Tc",
"density": 3.2984837099582274,
"density_atomic": 0.060789115606447494,
"volume": 3224.2614166147137,
"volume_molar": 9.906610254025923,
"formula_full": "K8 Tc36 O108 F44",
"formula_reduced": "K2Tc9O27F11",
"formula_anonymous": "A2B9C11D27",
"energy": -1403.41438521,
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"energy_uncorrected": -1308.89038521,
"band_gap": 2.6543,
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"total_magnetization": 0.049044,
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"updated_at": "2021-11-28T01:36:14.584000Z",
"spacegroup": 14
},
{
"id": "mp-723248",
"created_at": "2022-09-04T14:40:17.344437Z",
"structure_string": "Re20 H16 C80 O80\n1.0\n19.675408 0.000000 0.000000\n0.000000 9.944086 0.000000\n0.000000 4.153934 21.307699\nRe H C O\n20 16 80 80\ndirect\n0.609110 0.208098 0.716594 Re\n0.109110 0.791902 0.783406 Re\n0.390890 0.791902 0.283406 Re\n0.890890 0.208098 0.216594 Re\n0.485568 0.152499 0.832515 Re\n0.985568 0.847501 0.667485 Re\n0.514432 0.847501 0.167485 Re\n0.014432 0.152499 0.332515 Re\n0.433058 0.839930 0.831967 Re\n0.933058 0.160070 0.668033 Re\n0.566942 0.160070 0.168033 Re\n0.066942 0.839930 0.331967 Re\n0.433211 0.819245 0.690000 Re\n0.933211 0.180755 0.810000 Re\n0.566789 0.180755 0.310000 Re\n0.066789 0.819245 0.190000 Re\n0.582910 0.940452 0.639666 Re\n0.082910 0.059548 0.860334 Re\n0.417090 0.059548 0.360334 Re\n0.917090 0.940452 0.139666 Re\n0.526402 0.164397 0.755400 H\n0.026402 0.835603 0.744600 H\n0.473598 0.835603 0.244600 H\n0.973598 0.164397 0.255400 H\n0.463640 0.009111 0.792260 H\n0.963640 0.990889 0.707740 H\n0.536360 0.990889 0.207740 H\n0.036360 0.009111 0.292260 H\n0.520261 0.876918 0.702189 H\n0.020261 0.123082 0.797811 H\n0.479739 0.123082 0.297811 H\n0.979739 0.876918 0.202189 H\n0.571734 0.048660 0.699644 H\n0.071734 0.951340 0.800356 H\n0.428266 0.951340 0.300356 H\n0.928266 0.048660 0.199644 H\n0.669327 0.086732 0.777569 C\n0.169327 0.913268 0.722431 C\n0.330673 0.913268 0.222431 C\n0.830673 0.086732 0.277569 C\n0.633098 0.365793 0.753528 C\n0.133098 0.634207 0.746472 C\n0.366902 0.634207 0.246472 C\n0.866902 0.365793 0.253528 C\n0.684011 0.259127 0.658491 C\n0.184011 0.740873 0.841509 C\n0.315989 0.740873 0.341509 C\n0.815989 0.259127 0.158491 C\n0.546765 0.319468 0.653941 C\n0.046765 0.680532 0.846059 C\n0.453235 0.680532 0.346059 C\n0.953235 0.319468 0.153941 C\n0.555145 0.042782 0.888855 C\n0.055145 0.957218 0.611145 C\n0.444855 0.957218 0.111145 C\n0.944855 0.042782 0.388855 C\n0.418661 0.133336 0.899573 C\n0.918661 0.866664 0.600427 C\n0.581339 0.866664 0.100427 C\n0.081339 0.133336 0.399573 C\n0.517505 0.318712 0.858213 C\n0.017505 0.681288 0.641787 C\n0.482495 0.681288 0.141787 C\n0.982495 0.318712 0.358213 C\n0.416400 0.262948 0.776239 C\n0.916400 0.737052 0.723761 C\n0.583600 0.737052 0.223761 C\n0.083600 0.262948 0.276239 C\n0.529046 0.774825 0.828244 C\n0.029046 0.225175 0.671756 C\n0.470954 0.225175 0.171756 C\n0.970954 0.774825 0.328244 C\n0.398372 0.652520 0.841752 C\n0.898372 0.347480 0.658248 C\n0.601628 0.347480 0.158248 C\n0.101628 0.652520 0.341752 C\n0.436806 0.819167 0.921566 C\n0.936806 0.180833 0.578434 C\n0.563194 0.180833 0.078434 C\n0.063194 0.819167 0.421566 C\n0.341221 0.924524 0.820415 C\n0.841221 0.075476 0.679585 C\n0.658779 0.075476 0.179585 C\n0.158779 0.924524 0.320415 C\n0.476837 0.637737 0.714041 C\n0.976837 0.362263 0.785959 C\n0.523163 0.362263 0.285959 C\n0.023163 0.637737 0.214041 C\n0.418390 0.809183 0.603725 C\n0.918390 0.190817 0.896275 C\n0.581610 0.190817 0.396275 C\n0.081610 0.809183 0.103725 C\n0.343141 0.742221 0.709811 C\n0.843141 0.257779 0.790189 C\n0.656859 0.257779 0.290189 C\n0.156859 0.742221 0.209811 C\n0.395346 0.008914 0.678525 C\n0.895346 0.991086 0.821475 C\n0.604654 0.991086 0.321475 C\n0.104654 0.008914 0.178525 C\n0.650465 0.830406 0.697873 C\n0.150465 0.169594 0.802127 C\n0.349535 0.169594 0.302127 C\n0.849535 0.830406 0.197873 C\n0.658421 0.018856 0.586394 C\n0.158421 0.981144 0.913606 C\n0.341579 0.981144 0.413606 C\n0.841579 0.018856 0.086394 C\n0.578160 0.787906 0.595407 C\n0.078160 0.212094 0.904593 C\n0.421840 0.212094 0.404593 C\n0.921840 0.787906 0.095407 C\n0.517433 0.055093 0.581171 C\n0.017433 0.944907 0.918829 C\n0.482567 0.944907 0.418829 C\n0.982567 0.055093 0.081171 C\n0.704761 0.016664 0.812218 O\n0.204761 0.983336 0.687782 O\n0.295239 0.983336 0.187782 O\n0.795239 0.016664 0.312218 O\n0.648867 0.460586 0.774128 O\n0.148867 0.539414 0.725872 O\n0.351133 0.539414 0.225872 O\n0.851133 0.460586 0.274128 O\n0.728360 0.297760 0.624194 O\n0.228360 0.702240 0.875806 O\n0.271640 0.702240 0.375806 O\n0.771640 0.297760 0.124194 O\n0.511791 0.384264 0.617028 O\n0.011791 0.615736 0.882972 O\n0.488209 0.615736 0.382972 O\n0.988209 0.384264 0.117028 O\n0.595174 0.982939 0.922300 O\n0.095174 0.017061 0.577700 O\n0.404826 0.017061 0.077700 O\n0.904826 0.982939 0.422300 O\n0.376313 0.126625 0.937391 O\n0.876313 0.873375 0.562609 O\n0.623687 0.873375 0.062609 O\n0.123687 0.126625 0.437391 O\n0.535121 0.416855 0.875362 O\n0.035121 0.583145 0.624638 O\n0.464879 0.583145 0.124638 O\n0.964879 0.416855 0.375362 O\n0.376978 0.331604 0.745720 O\n0.876978 0.668396 0.754280 O\n0.623022 0.668396 0.254280 O\n0.123022 0.331604 0.245720 O\n0.585050 0.740545 0.825826 O\n0.085050 0.259455 0.674174 O\n0.414950 0.259455 0.174174 O\n0.914950 0.740545 0.325826 O\n0.378107 0.540651 0.848021 O\n0.878107 0.459349 0.651979 O\n0.621893 0.459349 0.151979 O\n0.121893 0.540651 0.348021 O\n0.439422 0.802998 0.976285 O\n0.939422 0.197002 0.523715 O\n0.560578 0.197002 0.023715 O\n0.060578 0.802998 0.476285 O\n0.289657 0.981213 0.811458 O\n0.789657 0.018787 0.688542 O\n0.710343 0.018787 0.188542 O\n0.210343 0.981213 0.311458 O\n0.504435 0.534081 0.729834 O\n0.004435 0.465919 0.770166 O\n0.495565 0.465919 0.270166 O\n0.995565 0.534081 0.229834 O\n0.406969 0.801120 0.551850 O\n0.906969 0.198880 0.948150 O\n0.593031 0.198880 0.448150 O\n0.093031 0.801120 0.051850 O\n0.289963 0.692454 0.721550 O\n0.789963 0.307546 0.778450 O\n0.710037 0.307546 0.278450 O\n0.210037 0.692454 0.221550 O\n0.373921 0.119414 0.670121 O\n0.873921 0.880586 0.829879 O\n0.626079 0.880586 0.329879 O\n0.126079 0.119414 0.170121 O\n0.692048 0.768720 0.728558 O\n0.192048 0.231280 0.771442 O\n0.307952 0.231280 0.271442 O\n0.807952 0.768720 0.228558 O\n0.703173 0.062088 0.553494 O\n0.203173 0.937912 0.946506 O\n0.296827 0.937912 0.446506 O\n0.796827 0.062088 0.053494 O\n0.576925 0.693700 0.570991 O\n0.076925 0.306300 0.929009 O\n0.423075 0.306300 0.429009 O\n0.923075 0.693700 0.070991 O\n0.480105 0.121789 0.547079 O\n0.980105 0.878211 0.952921 O\n0.519895 0.878211 0.452921 O\n0.019895 0.121789 0.047079 O\n",
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"nelements": 4,
"elements": [
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"C",
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],
"chemical_system": "C-H-O-Re",
"density": 2.38233689704263,
"density_atomic": 0.047014400187015463,
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"updated_at": "2021-11-28T01:34:52.554000Z",
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},
{
"id": "mp-1228185",
"created_at": "2022-09-04T14:47:58.860181Z",
"structure_string": "Ga8 As16 H102 C32 S36 O3\n1.0\n10.222926 0.000404 0.005931\n0.000512 12.891513 0.002519\n0.013752 0.004492 23.888911\nGa As H C S O\n8 16 102 32 36 3\ndirect\n0.000809 0.539197 0.601984 Ga\n0.499078 0.460828 0.102101 Ga\n0.500644 0.960883 0.398036 Ga\n0.998705 0.038800 0.897426 Ga\n0.223673 0.736654 0.644463 Ga\n0.276617 0.264613 0.144690 Ga\n0.723457 0.764790 0.355439 Ga\n0.777089 0.234892 0.855294 Ga\n0.079917 0.573548 0.746270 As\n0.420453 0.426631 0.246475 As\n0.579557 0.926701 0.253633 As\n0.921089 0.073118 0.753547 As\n0.435397 0.934498 0.693277 As\n0.063885 0.064606 0.194007 As\n0.936136 0.564622 0.305996 As\n0.563678 0.434516 0.805758 As\n0.785799 0.347675 0.551040 As\n0.714309 0.652363 0.051151 As\n0.285753 0.152357 0.448984 As\n0.213838 0.847800 0.949151 As\n0.282525 0.594512 0.520892 As\n0.217609 0.405647 0.020681 As\n0.782325 0.905731 0.479402 As\n0.718008 0.094408 0.979466 As\n0.700439 0.396188 0.455251 H\n0.799747 0.603893 0.955154 H\n0.200446 0.103797 0.544819 H\n0.299711 0.896151 0.044831 H\n0.596475 0.077852 0.677565 H\n0.903138 0.921605 0.177600 H\n0.096892 0.421613 0.322442 H\n0.403003 0.578614 0.822228 H\n0.133174 0.559903 0.847628 H\n0.366619 0.440150 0.347712 H\n0.633429 0.940160 0.152344 H\n0.866312 0.059766 0.652444 H\n0.850533 0.609822 0.775288 H\n0.649813 0.389673 0.275459 H\n0.350214 0.889726 0.224561 H\n0.150100 0.110606 0.724386 H\n0.117390 0.730986 0.495794 H\n0.382594 0.268921 0.995728 H\n0.617386 0.768946 0.504296 H\n0.882586 0.231186 0.004288 H\n0.198314 0.448843 0.810028 H\n0.301477 0.551264 0.310147 H\n0.698490 0.051263 0.189862 H\n0.801378 0.948660 0.690233 H\n0.490196 0.007437 0.787889 H\n0.010308 0.991740 0.288634 H\n0.989711 0.491727 0.211385 H\n0.510206 0.508256 0.711334 H\n0.537767 0.347664 0.556269 H\n0.962283 0.652366 0.056197 H\n0.037746 0.152349 0.443799 H\n0.462364 0.847907 0.943539 H\n0.958182 0.714324 0.795874 H\n0.541711 0.285876 0.295935 H\n0.458335 0.785957 0.204110 H\n0.041858 0.214362 0.703956 H\n0.436960 0.117975 0.654358 H\n0.062954 0.881939 0.154353 H\n0.937066 0.381930 0.345691 H\n0.563126 0.616834 0.845402 H\n0.162418 0.656063 0.434997 H\n0.337763 0.343708 0.934871 H\n0.662013 0.843600 0.565198 H\n0.837686 0.156440 0.065185 H\n0.488713 0.595886 0.464153 H\n0.011441 0.404024 0.964197 H\n0.988599 0.904089 0.535832 H\n0.511354 0.095990 0.035897 H\n0.533576 0.030590 0.611774 H\n0.966638 0.969881 0.112023 H\n0.033376 0.469822 0.388002 H\n0.466265 0.530102 0.887874 H\n0.903257 0.704658 0.723960 H\n0.596611 0.295446 0.223942 H\n0.403414 0.795477 0.276092 H\n0.096490 0.204668 0.775933 H\n0.329752 0.049080 0.766970 H\n0.170739 0.950488 0.267247 H\n0.829282 0.450437 0.232781 H\n0.670543 0.549474 0.732681 H\n0.472944 0.476018 0.502500 H\n0.027074 0.523923 0.002523 H\n0.972952 0.023990 0.497481 H\n0.527217 0.976232 0.997547 H\n0.762302 0.265373 0.455785 H\n0.738504 0.734988 0.956006 H\n0.262235 0.234651 0.544231 H\n0.237884 0.765241 0.044329 H\n0.605708 0.294457 0.619249 H\n0.894192 0.705487 0.119220 H\n0.105965 0.205470 0.380782 H\n0.391880 0.794571 0.880638 H\n0.272413 0.753949 0.461464 H\n0.227587 0.245990 0.961480 H\n0.772386 0.746047 0.538555 H\n0.727498 0.254191 0.038631 H\n0.873760 0.373673 0.453605 H\n0.626383 0.626476 0.953910 H\n0.373726 0.126346 0.546329 H\n0.126442 0.873589 0.046521 H\n0.604281 0.219154 0.555560 H\n0.895740 0.780908 0.055505 H\n0.104224 0.280852 0.444477 H\n0.395818 0.719271 0.944432 H\n0.352998 0.919426 0.792643 H\n0.146815 0.080186 0.293035 H\n0.853202 0.580185 0.206997 H\n0.646908 0.419954 0.706707 H\n0.379719 0.495292 0.439902 H\n0.120213 0.504775 0.939796 H\n0.879790 0.004785 0.560214 H\n0.620002 0.995218 0.060280 H\n0.025910 0.455718 0.826291 H\n0.473970 0.544335 0.326361 H\n0.526027 0.044325 0.173645 H\n0.973804 0.955565 0.673574 H\n0.360492 0.306388 0.706697 H\n0.138782 0.693706 0.206722 H\n0.860948 0.193542 0.293232 H\n0.274921 0.343997 0.656958 H\n0.224967 0.656056 0.157091 H\n0.775109 0.156161 0.343047 H\n0.397232 0.983209 0.769080 C\n0.103035 0.016144 0.269597 C\n0.896978 0.516092 0.230428 C\n0.602894 0.483788 0.730284 C\n0.113949 0.500344 0.815814 C\n0.385869 0.499827 0.315923 C\n0.614127 0.999814 0.184111 C\n0.885720 0.000058 0.684185 C\n0.779859 0.345432 0.469329 C\n0.720500 0.654778 0.969325 C\n0.279836 0.154591 0.530678 C\n0.220355 0.845324 0.030804 C\n0.198256 0.695985 0.472515 C\n0.301806 0.303890 0.972462 C\n0.698101 0.803934 0.527586 C\n0.801757 0.196280 0.027633 C\n0.422243 0.533178 0.476605 C\n0.077775 0.466823 0.976561 C\n0.922229 0.966878 0.523447 C\n0.577839 0.033248 0.023529 C\n0.929411 0.661845 0.761894 C\n0.570621 0.338260 0.261900 C\n0.429432 0.838323 0.238131 C\n0.070728 0.161935 0.737941 C\n0.613580 0.296983 0.573628 C\n0.886467 0.703061 0.073595 C\n0.113607 0.203022 0.426408 C\n0.386431 0.797121 0.926360 C\n0.508657 0.054543 0.654470 C\n0.991134 0.945276 0.154648 C\n0.008879 0.445258 0.345382 C\n0.490583 0.554198 0.845127 C\n0.942163 0.260251 0.584319 S\n0.557582 0.739958 0.083975 S\n0.442204 0.239680 0.415510 S\n0.059118 0.758960 0.915838 S\n0.034304 0.450128 0.686016 S\n0.465232 0.549976 0.185896 S\n0.534718 0.050051 0.314078 S\n0.966349 0.950061 0.813821 S\n0.243094 0.913952 0.650124 S\n0.254362 0.087280 0.149876 S\n0.745647 0.587377 0.350030 S\n0.753591 0.412738 0.850140 S\n0.150656 0.463537 0.540075 S\n0.349473 0.536374 0.039972 S\n0.650679 0.036443 0.459825 S\n0.849801 0.963891 0.960315 S\n0.787402 0.514957 0.574417 S\n0.712511 0.485020 0.074180 S\n0.287272 0.985033 0.425631 S\n0.212247 0.014816 0.925715 S\n0.558872 0.803691 0.692155 S\n0.936330 0.193842 0.194212 S\n0.063948 0.693696 0.305551 S\n0.435050 0.306350 0.805965 S\n0.258839 0.663982 0.732738 S\n0.241481 0.336355 0.232900 S\n0.758497 0.836261 0.267061 S\n0.742141 0.163928 0.767185 S\n0.019623 0.713061 0.610561 S\n0.480439 0.286846 0.110331 S\n0.519434 0.786877 0.389498 S\n0.980502 0.213157 0.889826 S\n0.390161 0.666709 0.590051 S\n0.110222 0.334203 0.090088 S\n0.889780 0.834206 0.409986 S\n0.610509 0.165879 0.910167 S\n0.341621 0.292889 0.667134 O\n0.158495 0.707452 0.167217 O\n0.841352 0.207589 0.332698 O\n",
"nsites": 197,
"nelements": 6,
"elements": [
"Ga",
"As",
"H",
"C",
"S",
"O"
],
"chemical_system": "As-C-Ga-H-O-S",
"density": 1.8175719110411135,
"density_atomic": 0.06257356913075189,
"volume": 3148.2941238073636,
"volume_molar": 9.624096633222747,
"formula_full": "Ga8 As16 H102 C32 S36 O3",
"formula_reduced": "Ga8As16H102C32(S12O)3",
"formula_anonymous": "A3B8C16D32E36F102",
"energy": -966.6830862,
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"band_gap": 2.5981,
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"total_magnetization": 2.98e-05,
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"updated_at": "2021-11-28T01:38:20.385000Z",
"spacegroup": 1
},
{
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{
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{
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C\n0.453762 0.544520 0.418934 C\n0.998282 0.455480 0.918934 C\n0.250904 0.397231 0.424114 C\n0.648134 0.602769 0.924114 C\n0.275376 0.349123 0.277846 C\n0.624499 0.650877 0.777846 C\n0.212490 0.662573 0.295063 C\n0.875064 0.337427 0.795063 C\n0.474560 0.196272 0.134278 C\n0.670832 0.803728 0.634278 C\n0.246564 0.526964 0.127579 C\n0.773529 0.473036 0.627579 C\n0.505027 0.377907 0.048574 C\n0.882935 0.622093 0.548574 C\n0.398719 0.817773 0.196120 C\n0.216492 0.182227 0.696120 C\n0.501322 0.742956 0.086355 C\n0.244277 0.257044 0.586355 C\n0.740343 0.706972 0.161827 C\n0.447315 0.293028 0.661827 C\n0.898247 0.361452 0.067151 C\n0.259699 0.638548 0.567151 C\n0.933315 0.089408 0.121348 C\n0.022723 0.910592 0.621348 C\n0.029951 0.293071 0.172215 C\n0.323022 0.706929 0.672215 C\n0.893746 0.288978 0.436971 C\n0.182724 0.711022 0.936971 C\n0.991510 0.965350 0.454442 C\n0.956860 0.034650 0.954442 C\n0.713226 0.198732 0.512791 C\n0.911958 0.801268 0.012791 C\n0.769621 0.782557 0.390255 C\n0.552178 0.217443 0.890255 C\n0.512780 0.972026 0.467345 C\n0.484806 0.027974 0.967345 C\n0.436368 0.967788 0.358859 C\n0.404156 0.032212 0.858859 C\n",
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"elements": [
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],
"chemical_system": "C-H-Si",
"density": 0.9017618072010337,
"density_atomic": 0.08404301509649902,
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"updated_at": "2021-11-28T01:37:07.114000Z",
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},
{
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"created_at": "2022-09-04T14:42:09.209497Z",
"structure_string": "H96 Pt2 C64 S8 N12 O16\n1.0\n0.000000 11.159224 0.000000\n0.007800 0.000000 14.372562\n13.595877 0.000000 -3.866697\nH Pt C S N O\n96 2 64 8 12 16\ndirect\n0.815999 0.646407 0.029738 H\n0.315999 0.853593 0.970262 H\n0.184001 0.353593 0.970262 H\n0.684001 0.146407 0.029738 H\n0.693480 0.727247 0.074987 H\n0.193480 0.772753 0.925013 H\n0.306520 0.272753 0.925013 H\n0.806520 0.227247 0.074987 H\n0.689849 0.605553 0.083774 H\n0.189849 0.894447 0.916226 H\n0.310151 0.394447 0.916226 H\n0.810151 0.105553 0.083774 H\n0.495282 0.612479 0.867957 H\n0.995282 0.887521 0.132043 H\n0.504718 0.387521 0.132043 H\n0.004718 0.112479 0.867957 H\n0.490267 0.580032 0.981685 H\n0.990267 0.919968 0.018315 H\n0.509733 0.419968 0.018315 H\n0.009733 0.080032 0.981685 H\n0.502445 0.704236 0.982657 H\n0.002445 0.795764 0.017343 H\n0.497555 0.295764 0.017343 H\n0.997555 0.204236 0.982657 H\n0.369390 0.646359 0.140207 H\n0.869390 0.853641 0.859793 H\n0.630610 0.353641 0.859793 H\n0.130610 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C\n0.188720 0.625515 0.624960 C\n0.688720 0.874485 0.375040 C\n0.982687 0.582578 0.878549 S\n0.482687 0.917422 0.121451 S\n0.017313 0.417422 0.121451 S\n0.517313 0.082578 0.878549 S\n0.157630 0.604720 0.066750 S\n0.657630 0.895280 0.933250 S\n0.842370 0.395280 0.933250 S\n0.342370 0.104720 0.066750 S\n0.659988 0.622252 0.942187 N\n0.159988 0.877748 0.057813 N\n0.340012 0.377748 0.057813 N\n0.840012 0.122253 0.942187 N\n0.321633 0.685189 0.289749 N\n0.821633 0.814811 0.710251 N\n0.678367 0.314811 0.710251 N\n0.178367 0.185189 0.289749 N\n0.760280 0.470197 0.371575 N\n0.260280 0.029803 0.628425 N\n0.239720 0.529803 0.628425 N\n0.739720 0.970197 0.371575 N\n0.867471 0.550303 0.646058 O\n0.367471 0.949697 0.353942 O\n0.132529 0.449697 0.353942 O\n0.632529 0.050303 0.646058 O\n0.581624 0.558647 0.711189 O\n0.081624 0.941353 0.288811 O\n0.418376 0.441353 0.288811 O\n0.918376 0.058647 0.711189 O\n0.911415 0.693654 0.234910 O\n0.411415 0.806346 0.765090 O\n0.088585 0.306346 0.765090 O\n0.588585 0.193654 0.234910 O\n0.087998 0.742094 0.430047 O\n0.587998 0.757906 0.569953 O\n0.912002 0.257906 0.569953 O\n0.412002 0.242094 0.430047 O\n",
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"elements": [
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"formula_reduced": "H48PtC32S4(N3O4)2",
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"energy": -1190.57706862,
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"updated_at": "2021-11-28T01:35:41.123000Z",
"spacegroup": 14
},
{
"id": "mp-698365",
"created_at": "2022-09-04T14:44:15.104828Z",
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O\n0.199717 0.092324 0.975359 O\n0.907676 0.800283 0.524641 O\n0.800283 0.907676 0.024641 O\n0.092324 0.199717 0.475359 O\n0.391409 0.154205 0.041814 O\n0.845795 0.608591 0.458186 O\n0.608591 0.845795 0.958186 O\n0.154205 0.391409 0.541814 O\n0.114090 0.333266 0.960016 O\n0.666734 0.885910 0.539984 O\n0.885910 0.666734 0.039984 O\n0.333266 0.114090 0.460016 O\n0.320744 0.398723 0.997376 O\n0.601277 0.679256 0.502624 O\n0.679256 0.601277 0.002624 O\n0.398723 0.320744 0.497376 O\n0.225840 0.657859 0.151137 O\n0.342141 0.774160 0.348863 O\n0.774160 0.342141 0.848863 O\n0.657859 0.225840 0.651137 O\n0.280027 0.807480 0.841873 O\n0.192520 0.719973 0.658127 O\n0.719974 0.192520 0.158127 O\n0.807480 0.280026 0.341873 O\n0.929016 0.342469 0.960207 O\n0.657531 0.070984 0.539793 O\n0.070984 0.657531 0.039793 O\n0.342469 0.929016 0.460207 O\n0.326234 0.592359 0.975147 O\n0.407641 0.673766 0.524853 O\n0.673766 0.407641 0.024853 O\n0.592359 0.326234 0.475147 O\n0.178143 0.898868 0.999796 O\n0.101132 0.821857 0.500204 O\n0.821857 0.101132 0.000204 O\n0.898868 0.178143 0.499796 O\n0.575228 0.163459 0.043958 O\n0.836541 0.424772 0.456042 O\n0.424772 0.836541 0.956042 O\n0.163459 0.575228 0.543958 O\n",
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"nelements": 5,
"elements": [
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"H",
"C",
"N",
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],
"chemical_system": "C-H-Mg-N-O",
"density": 1.6087397436396729,
"density_atomic": 0.10330604240547692,
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"volume_molar": 5.829417737602469,
"formula_full": "Mg8 H80 C32 N32 O48",
"formula_reduced": "MgH10C4(N2O3)2",
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"energy": -1294.19520881,
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"updated_at": "2021-11-28T01:36:37.702000Z",
"spacegroup": 15
},
{
"id": "mp-601211",
"created_at": "2022-09-04T14:44:56.467022Z",
"structure_string": "Sb8 H96 C40 N24 Cl32\n1.0\n10.125822 0.000000 0.000000\n0.000000 15.604420 0.000000\n0.000000 5.188086 16.678853\nSb H C N Cl\n8 96 40 24 32\ndirect\n0.533055 0.734856 0.667293 Sb\n0.145870 0.216478 0.830929 Sb\n0.033055 0.765144 0.332707 Sb\n0.645870 0.283522 0.169071 Sb\n0.354130 0.716478 0.830929 Sb\n0.466945 0.265144 0.332707 Sb\n0.854130 0.783522 0.169071 Sb\n0.966945 0.234856 0.667293 Sb\n0.814877 0.335749 0.352956 H\n0.341839 0.391359 0.511069 H\n0.621755 0.073776 0.843648 H\n0.378245 0.926224 0.156352 H\n0.459706 0.969224 0.585508 H\n0.005631 0.113186 0.416723 H\n0.924654 0.803604 0.664672 H\n0.662359 0.995900 0.790596 H\n0.182236 0.706512 0.170232 H\n0.040294 0.469224 0.585508 H\n0.096179 0.659466 0.736755 H\n0.837641 0.495900 0.790596 H\n0.216998 0.877875 0.978999 H\n0.795721 0.534831 0.514387 H\n0.648988 0.769509 0.935320 H\n0.989965 0.985654 0.206363 H\n0.481853 0.393293 0.682759 H\n0.841839 0.108641 0.488931 H\n0.575346 0.303604 0.664672 H\n0.817764 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C\n0.010583 0.847296 0.646018 C\n0.812613 0.518144 0.842869 C\n0.251059 0.823693 0.656837 C\n0.748800 0.596695 0.971596 C\n0.592837 0.492579 0.798181 C\n0.604455 0.806066 0.327670 C\n0.489417 0.347296 0.646018 C\n0.092837 0.007421 0.201819 C\n0.136800 0.871990 0.159077 C\n0.288800 0.246879 0.110094 C\n0.714119 0.557521 0.471471 C\n0.711200 0.753121 0.889906 C\n0.407163 0.507421 0.201819 C\n0.636800 0.628010 0.840923 C\n0.104455 0.693934 0.672330 C\n0.785881 0.057521 0.471471 C\n0.363200 0.371990 0.159077 C\n0.272440 0.908322 0.608187 N\n0.627733 0.709905 0.343190 N\n0.174661 0.952720 0.165787 N\n0.151480 0.274278 0.703702 N\n0.539411 0.677814 0.793906 N\n0.199978 0.841891 0.103382 N\n0.674661 0.547280 0.834213 N\n0.300022 0.341891 0.103382 N\n0.772440 0.591678 0.391813 N\n0.348520 0.774278 0.703702 N\n0.372267 0.290095 0.656810 N\n0.127733 0.790095 0.656810 N\n0.848520 0.725722 0.296298 N\n0.651480 0.225722 0.296298 N\n0.872267 0.209905 0.343190 N\n0.800022 0.158109 0.896618 N\n0.825339 0.047280 0.834213 N\n0.699978 0.658109 0.896618 N\n0.325339 0.452720 0.165787 N\n0.460589 0.322186 0.206094 N\n0.039411 0.822186 0.206094 N\n0.960589 0.177814 0.793906 N\n0.227560 0.408322 0.608187 N\n0.727560 0.091678 0.391813 N\n0.572178 0.389440 0.366935 Cl\n0.493836 0.183434 0.473016 Cl\n0.404245 0.652579 0.972216 Cl\n0.258748 0.330830 0.354846 Cl\n0.427822 0.610560 0.633065 Cl\n0.338617 0.137150 0.321604 Cl\n0.919586 0.639175 0.155770 Cl\n0.235112 0.070488 0.836912 Cl\n0.080414 0.360825 0.844230 Cl\n0.904245 0.847421 0.027784 Cl\n0.764888 0.929512 0.163088 Cl\n0.580414 0.139175 0.155770 Cl\n0.927822 0.889440 0.366935 Cl\n0.130922 0.759962 0.854417 Cl\n0.095755 0.152579 0.972216 Cl\n0.741252 0.669170 0.645154 Cl\n0.735112 0.429512 0.163088 Cl\n0.072178 0.110560 0.633065 Cl\n0.506164 0.816566 0.526984 Cl\n0.419586 0.860825 0.844230 Cl\n0.661383 0.862850 0.678396 Cl\n0.758748 0.169170 0.645154 Cl\n0.161383 0.637150 0.321604 Cl\n0.630922 0.740038 0.145583 Cl\n0.838617 0.362850 0.678396 Cl\n0.993836 0.316566 0.526984 Cl\n0.241252 0.830830 0.354846 Cl\n0.595755 0.347421 0.027784 Cl\n0.006164 0.683434 0.473016 Cl\n0.264888 0.570488 0.836912 Cl\n0.369078 0.259962 0.854417 Cl\n0.869078 0.240038 0.145583 Cl\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Sb",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.904096573081712,
"density_atomic": 0.0758902345153532,
"volume": 2635.3851885849476,
"volume_molar": 7.93533028123885,
"formula_full": "Sb8 H96 C40 N24 Cl32",
"formula_reduced": "SbH12C5N3Cl4",
"formula_anonymous": "AB3C4D5E12",
"energy": -1062.97190051,
"energy_per_atom": -5.31485950255,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1033.12390051,
"band_gap": 1.3002,
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"total_magnetization": 0.0015418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.191000Z",
"spacegroup": 14
}
]
}