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{
"id": "mp-1215155",
"created_at": "2022-09-04T14:39:36.121711Z",
"structure_string": "Ba84 Cd16 Bi72\n1.0\n-9.423115 -9.851126 0.000000\n-9.423115 9.851126 -0.000000\n0.000000 0.000000 -38.413990\nBa Cd Bi\n84 16 72\ndirect\n0.730574 0.269426 0.796896 Ba\n0.269426 0.730574 0.203104 Ba\n0.769426 0.230574 0.296896 Ba\n0.230574 0.769426 0.703104 Ba\n0.411918 0.940300 0.870585 Ba\n0.588082 0.059700 0.129415 Ba\n0.088082 0.559700 0.370585 Ba\n0.559700 0.088082 0.629415 Ba\n0.911918 0.440300 0.629415 Ba\n0.440300 0.911918 0.370585 Ba\n0.940300 0.411918 0.129415 Ba\n0.059700 0.588082 0.870585 Ba\n0.392353 0.267540 0.829128 Ba\n0.607647 0.732460 0.170872 Ba\n0.107647 0.232460 0.329128 Ba\n0.232460 0.107647 0.670872 Ba\n0.892353 0.767540 0.670872 Ba\n0.767540 0.892353 0.329128 Ba\n0.267540 0.392353 0.170872 Ba\n0.732460 0.607647 0.829128 Ba\n0.425044 0.325992 0.940108 Ba\n0.574956 0.674008 0.059892 Ba\n0.074956 0.174008 0.440108 Ba\n0.174008 0.074956 0.559892 Ba\n0.925044 0.825992 0.559892 Ba\n0.825992 0.925044 0.440108 Ba\n0.325992 0.425044 0.059892 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Cd\n0.349511 0.891429 0.626913 Cd\n0.108571 0.650489 0.626913 Cd\n0.650489 0.108571 0.373087 Cd\n0.150489 0.608571 0.126913 Cd\n0.849511 0.391429 0.873087 Cd\n0.648533 0.351467 0.626721 Cd\n0.351467 0.648533 0.373279 Cd\n0.851467 0.148533 0.126721 Cd\n0.148533 0.851467 0.873279 Cd\n0.595833 0.770757 0.878553 Bi\n0.404167 0.229243 0.121447 Bi\n0.904167 0.729243 0.378553 Bi\n0.729243 0.904167 0.621447 Bi\n0.095833 0.270757 0.621447 Bi\n0.270757 0.095833 0.378553 Bi\n0.770757 0.595833 0.121447 Bi\n0.229243 0.404167 0.878553 Bi\n0.532287 0.079766 0.944326 Bi\n0.467713 0.920234 0.055674 Bi\n0.967713 0.420234 0.444326 Bi\n0.420234 0.967713 0.555674 Bi\n0.032287 0.579766 0.555674 Bi\n0.579766 0.032287 0.444326 Bi\n0.079766 0.532287 0.055674 Bi\n0.920234 0.467713 0.944326 Bi\n0.748585 0.251415 0.560874 Bi\n0.251415 0.748585 0.439126 Bi\n0.751415 0.248585 0.060874 Bi\n0.248585 0.751415 0.939126 Bi\n0.532946 0.068678 0.797649 Bi\n0.467054 0.931322 0.202351 Bi\n0.967054 0.431322 0.297649 Bi\n0.431322 0.967054 0.702351 Bi\n0.032946 0.568678 0.702351 Bi\n0.568678 0.032946 0.297649 Bi\n0.068678 0.532946 0.202351 Bi\n0.931322 0.467054 0.797649 Bi\n0.925035 0.074965 0.515280 Bi\n0.074965 0.925035 0.484720 Bi\n0.574965 0.425035 0.015280 Bi\n0.425035 0.574965 0.984720 Bi\n0.745057 0.254943 0.690305 Bi\n0.254943 0.745057 0.309695 Bi\n0.754943 0.245057 0.190305 Bi\n0.245057 0.754943 0.809695 Bi\n0.200080 0.078143 0.870657 Bi\n0.799920 0.921857 0.129342 Bi\n0.299920 0.421857 0.370657 Bi\n0.421857 0.299920 0.629343 Bi\n0.700080 0.578143 0.629343 Bi\n0.578143 0.700080 0.370657 Bi\n0.078143 0.200080 0.129342 Bi\n0.921857 0.799920 0.870657 Bi\n0.840320 0.159680 0.875820 Bi\n0.159680 0.840320 0.124180 Bi\n0.659680 0.340320 0.375820 Bi\n0.340320 0.659680 0.624180 Bi\n0.526469 0.473531 0.790477 Bi\n0.473531 0.526469 0.209523 Bi\n0.973531 0.026469 0.290477 Bi\n0.026469 0.973531 0.709523 Bi\n0.936501 0.063499 0.777328 Bi\n0.063499 0.936501 0.222672 Bi\n0.563499 0.436501 0.277328 Bi\n0.436501 0.563499 0.722672 Bi\n0.737684 0.762316 0.750000 Bi\n0.262316 0.237684 0.250000 Bi\n0.762316 0.737684 0.250000 Bi\n0.237684 0.262316 0.750000 Bi\n0.952263 0.047737 0.968773 Bi\n0.047737 0.952263 0.031227 Bi\n0.547737 0.452263 0.468773 Bi\n0.452263 0.547737 0.531227 Bi\n0.753608 0.753608 -0.000000 Bi\n0.246392 0.246392 -0.000000 Bi\n0.746392 0.746392 0.500000 Bi\n0.253608 0.253608 0.500000 Bi\n0.617142 0.382858 0.875311 Bi\n0.382858 0.617142 0.124689 Bi\n0.882858 0.117142 0.375311 Bi\n0.117142 0.882858 0.624689 Bi\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Bi"
],
"chemical_system": "Ba-Bi-Cd",
"density": 6.608020661817983,
"density_atomic": 0.024117298964820257,
"volume": 7131.810251674337,
"volume_molar": 24.97021233092668,
"formula_full": "Ba84 Cd16 Bi72",
"formula_reduced": "Ba21(Cd2Bi9)2",
"formula_anonymous": "A4B18C21",
"energy": -603.42408871,
"energy_per_atom": -3.5082795855232556,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -603.42408871,
"band_gap": 0.3148999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.653000Z",
"spacegroup": 64
},
{
"id": "mp-1204985",
"created_at": "2022-09-04T14:44:07.753016Z",
"structure_string": "V20 H72 N12 O68\n1.0\n10.422594 0.000000 0.000000\n3.632097 9.780704 0.000000\n0.968080 1.668029 16.804212\nV H N O\n20 72 12 68\ndirect\n0.440793 0.188922 0.111830 V\n0.559207 0.811078 0.888170 V\n0.311925 0.868225 0.006962 V\n0.688075 0.131775 0.993038 V\n0.348235 0.938216 0.181903 V\n0.651765 0.061784 0.818097 V\n0.596548 0.879296 0.062752 V\n0.403452 0.120704 0.937248 V\n0.162101 0.167367 0.058942 V\n0.837899 0.832633 0.941058 V\n0.736428 0.588345 0.562060 V\n0.263572 0.411655 0.437940 V\n0.021316 0.655797 0.359257 V\n0.978684 0.344203 0.640743 V\n0.720920 0.639047 0.374244 V\n0.279080 0.360953 0.625756 V\n0.962207 0.392570 0.450292 V\n0.037793 0.607430 0.549708 V\n0.798382 0.844411 0.470804 V\n0.201618 0.155589 0.529196 V\n0.551153 0.317873 0.542453 H\n0.448847 0.682127 0.457547 H\n0.647962 0.220636 0.619023 H\n0.352038 0.779364 0.380977 H\n0.681319 0.169631 0.526169 H\n0.318681 0.830369 0.473831 H\n0.719074 0.307533 0.549535 H\n0.280926 0.692467 0.450465 H\n0.947797 0.549228 0.129319 H\n0.052203 0.450772 0.870681 H\n0.942293 0.424438 0.198435 H\n0.057707 0.575562 0.801565 H\n0.855743 0.586891 0.214443 H\n0.144257 0.413109 0.785557 H\n0.796730 0.517288 0.142314 H\n0.203270 0.482712 0.857686 H\n0.433083 0.007597 0.629437 H\n0.566917 0.992403 0.370563 H\n0.528119 0.910915 0.707045 H\n0.471881 0.089085 0.292955 H\n0.428351 0.846329 0.658076 H\n0.571649 0.153671 0.341924 H\n0.572112 0.864625 0.612854 H\n0.427888 0.135375 0.387146 H\n0.966928 0.899092 0.075298 H\n0.033072 0.100908 0.924702 H\n0.097941 0.879146 0.135751 H\n0.902059 0.120854 0.864249 H\n0.048196 0.745726 0.128245 H\n0.951804 0.254274 0.871755 H\n0.940209 0.882464 0.174568 H\n0.059791 0.117536 0.825432 H\n0.667262 0.432823 0.750498 H\n0.332738 0.567177 0.249502 H\n0.630784 0.346135 0.834724 H\n0.369216 0.653865 0.165276 H\n0.514489 0.412049 0.762993 H\n0.485511 0.587951 0.237007 H\n0.552001 0.521497 0.817459 H\n0.447999 0.478503 0.182541 H\n0.105476 0.023251 0.292084 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O\n0.650428 0.512802 0.091366 O\n0.349572 0.487198 0.908634 O\n0.889939 0.433034 0.914734 O\n0.110061 0.566966 0.085266 O\n0.908684 0.698514 0.748619 O\n0.091316 0.301486 0.251381 O\n0.784440 0.964315 0.227620 O\n0.215560 0.035685 0.772380 O\n0.827174 0.225940 0.203500 O\n0.172826 0.774060 0.796500 O\n0.645868 0.279995 0.339422 O\n0.354132 0.720005 0.660578 O\n",
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"elements": [
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"H",
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],
"chemical_system": "H-N-O-V",
"density": 2.275515229902702,
"density_atomic": 0.10040708492466126,
"volume": 1713.0265272521085,
"volume_molar": 5.997724926003589,
"formula_full": "V20 H72 N12 O68",
"formula_reduced": "V5H18N3O17",
"formula_anonymous": "A3B5C17D18",
"energy": -1119.34351065,
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"energy_uncorrected": -1034.29551065,
"band_gap": 2.131,
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"updated_at": "2021-11-28T01:36:29.531000Z",
"spacegroup": 2
},
{
"id": "mp-686109",
"created_at": "2022-09-04T14:39:42.178936Z",
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Cu\n0.500135 0.750033 0.541369 Cu\n0.249693 0.748126 0.416634 Cu\n0.499982 0.250003 0.624997 Cu\n0.750030 0.500082 0.708336 Cu\n0.000066 0.219039 0.869853 Cu\n0.781035 0.781073 0.666660 Cu\n0.999982 0.781037 0.630175 Cu\n0.219009 0.218142 0.332989 Cu\n0.218790 0.999810 0.203135 Cu\n0.999013 0.778897 0.130127 Cu\n0.750048 0.249898 0.583302 Cu\n0.500297 0.750021 0.374732 Cu\n0.749763 0.499773 0.541618 Cu\n0.249682 0.748089 0.249957 Cu\n0.498439 0.249945 0.458374 Cu\n0.781036 0.000039 0.630159 Cu\n-0.000028 0.218934 0.703162 Cu\n0.779722 0.781782 0.500133 Cu\n0.218895 0.218047 0.166291 Cu\n0.219151 0.000253 0.036550 Cu\n0.500166 0.749961 0.208042 Cu\n0.751579 0.251775 0.416914 Cu\n0.498420 0.250084 0.291704 Cu\n0.249685 0.748047 0.083339 Cu\n0.749962 0.499912 0.375002 Cu\n0.780952 0.999848 0.463487 Cu\n0.779770 0.781804 0.333473 Cu\n0.781054 0.999980 0.296846 Cu\n0.000058 0.218949 0.536464 Cu\n0.219137 0.219050 0.000003 Cu\n0.500066 0.749946 0.041702 Cu\n0.751560 0.251847 0.250259 Cu\n0.749953 0.499892 0.208319 Cu\n0.498285 0.250005 0.125049 Cu\n0.002087 0.221164 0.370061 Cu\n0.781045 0.999791 0.130158 Cu\n0.779701 0.781851 0.166805 Cu\n0.751783 0.252198 0.083686 Cu\n0.750353 0.500223 0.041735 Cu\n0.002031 0.221083 0.203375 Cu\n0.781191 0.781228 0.000023 Cu\n0.002108 0.221066 0.036756 Cu\n0.999856 0.999871 0.743300 Sb\n0.999842 0.999860 0.909913 Sb\n0.459629 0.999899 0.833324 Sb\n0.540401 0.540372 0.923415 Sb\n0.999873 0.459833 0.666673 Sb\n0.459886 0.999897 0.666670 Sb\n0.999677 0.999859 0.576562 Sb\n0.540162 0.540144 0.756706 Sb\n0.999821 0.460204 0.499148 Sb\n0.459995 0.994537 0.499987 Sb\n0.005044 0.005105 0.244114 Sb\n0.999963 0.459709 0.833332 Sb\n0.005046 0.005055 0.410803 Sb\n0.000003 0.459798 0.332502 Sb\n0.540188 0.540200 0.590024 Sb\n0.459701 0.994712 0.333315 Sb\n0.005116 0.005147 0.077488 Sb\n0.000006 0.459738 0.165832 Sb\n0.534870 0.539980 0.423370 Sb\n0.459651 0.994670 0.166670 Sb\n0.000070 0.459207 0.000027 Sb\n0.535056 0.540168 0.256743 Sb\n0.535194 0.540348 0.090089 Sb\n0.459361 0.000085 0.000009 Sb\n0.000171 0.749659 0.920144 S\n0.000159 0.520882 0.958263 S\n0.250584 0.250471 0.961901 S\n0.000139 0.521167 0.791664 S\n0.000180 0.750028 0.753535 S\n0.250437 0.771236 0.875056 S\n0.228719 0.479339 0.913209 S\n0.479269 0.228792 0.913207 S\n0.250238 0.250295 0.795235 S\n0.479038 0.479057 0.871421 S\n0.000054 0.521132 0.625004 S\n0.250293 0.771317 0.708395 S\n0.228841 0.479231 0.746532 S\n0.521036 0.000051 0.791649 S\n0.520892 0.749603 0.833341 S\n0.520796 0.000079 0.958255 S\n0.999913 0.000176 0.500071 S\n0.478945 0.478938 0.704803 S\n0.479101 0.228830 0.746516 S\n0.250162 0.250202 0.628591 S\n0.250406 0.771491 0.541814 S\n0.228812 0.479050 0.579833 S\n0.749591 0.000073 0.920132 S\n0.749619 0.520905 0.833331 S\n0.521078 0.749838 0.666683 S\n0.771327 0.250528 0.875082 S\n0.999897 0.999854 0.833333 S\n0.479088 0.228925 0.579831 S\n0.478837 0.479060 0.538168 S\n0.248521 0.248024 0.461579 S\n0.999214 0.748209 0.253337 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"density": 4.870204794395506,
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"updated_at": "2021-11-28T01:34:34.657000Z",
"spacegroup": 1
},
{
"id": "mp-1212343",
"created_at": "2022-09-04T14:45:30.809591Z",
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Li\n0.762738 0.567452 0.739164 Li\n0.429405 0.171712 0.432548 Li\n0.096071 0.260836 0.828288 Li\n0.491558 0.919555 0.629978 Li\n0.158225 0.710424 0.080445 Li\n0.824891 0.370022 0.289576 Li\n0.440620 0.919918 0.300732 Li\n0.107287 0.380813 0.080082 Li\n0.773953 0.699268 0.619187 Li\n0.761823 0.902837 0.415185 Li\n0.428490 0.512348 0.097163 Li\n0.095156 0.584815 0.487652 Li\n0.437120 0.570941 0.623755 Li\n0.103787 0.052815 0.429059 Li\n0.770453 0.376245 0.947185 Li\n0.826018 0.718123 0.960520 Li\n0.492685 0.242398 0.281877 Li\n0.159351 0.039480 0.757602 Li\n0.703545 0.906339 0.072493 Li\n0.370212 0.166155 0.093661 Li\n0.036878 0.927507 0.833845 Li\n0.562414 0.836218 0.408457 Li\n0.229081 0.572239 0.163782 Li\n0.895747 0.591543 0.427761 Li\n0.490124 0.605063 0.969104 Li\n0.156791 0.364042 0.394937 Li\n0.823457 0.030896 0.635958 Li\n0.561781 0.499891 0.736994 Li\n0.228448 0.237103 0.500109 Li\n0.895114 0.263006 0.762897 Li\n0.742857 0.181960 0.560327 Li\n0.409524 0.378368 0.818040 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Cu\n0.616893 0.039238 0.416131 Cu\n0.283559 0.376892 0.960762 Cu\n0.350044 0.869249 0.458420 Cu\n0.016711 0.589171 0.130751 Cu\n0.683377 0.541580 0.410829 Cu\n0.691899 0.706554 0.247375 Cu\n0.358566 0.540821 0.293446 Cu\n0.025232 0.752625 0.459179 Cu\n0.922514 0.757623 0.799232 Cu\n0.589181 0.041610 0.242377 Cu\n0.255847 0.200768 0.958390 Cu\n0.466196 0.706537 0.848055 Cu\n0.132863 0.141518 0.293463 Cu\n0.799529 0.151945 0.858482 Cu\n0.986310 0.248124 0.281976 Cu\n0.652977 0.033851 0.751876 Cu\n0.319643 0.718024 0.966149 Cu\n0.520986 0.713521 0.194349 Cu\n0.187653 0.480828 0.286479 Cu\n0.854319 0.805651 0.519172 Cu\n0.679807 0.538735 0.905688 Cu\n0.346474 0.366953 0.461265 Cu\n0.013140 0.094312 0.633047 Cu\n0.798126 0.818938 0.191210 Cu\n0.464793 0.372272 0.181062 Cu\n0.131459 0.808790 0.627728 Cu\n0.352103 0.538319 0.794238 Cu\n0.018770 0.255918 0.461681 Cu\n0.685436 0.205762 0.744082 Cu\n0.678210 0.865333 0.575455 Cu\n0.344877 0.710122 0.134667 Cu\n0.011543 0.424545 0.289878 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"updated_at": "2021-11-28T01:37:03.137000Z",
"spacegroup": 144
},
{
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H\n0.523670 0.588164 0.821947 H\n0.566375 0.203717 0.357309 C\n0.433625 0.296283 0.857309 C\n0.433625 0.796283 0.642691 C\n0.566375 0.703717 0.142691 C\n0.822415 0.200396 0.429776 C\n0.177585 0.299604 0.929776 C\n0.177585 0.799604 0.570224 C\n0.822415 0.700396 0.070224 C\n0.370706 0.295346 0.488218 C\n0.629294 0.204654 0.988218 C\n0.629294 0.704654 0.511782 C\n0.370706 0.795346 0.011782 C\n0.606756 0.296977 0.572079 C\n0.393244 0.203023 0.072079 C\n0.393244 0.703023 0.427921 C\n0.606756 0.796977 0.927921 C\n0.155699 0.063216 0.612481 C\n0.844301 0.436784 0.112481 C\n0.844301 0.936784 0.387519 C\n0.155699 0.563216 0.887519 C\n0.417232 0.091390 0.679609 C\n0.582768 0.408610 0.179609 C\n0.582768 0.908610 0.320391 C\n0.417232 0.591390 0.820391 C\n0.710878 0.005520 0.558376 Br\n0.289122 0.494480 0.058376 Br\n0.289122 0.994480 0.441624 Br\n0.710878 0.505520 0.941624 Br\n0.597624 0.046576 0.828637 Br\n0.402376 0.453424 0.328637 Br\n0.402376 0.953424 0.171363 Br\n0.597624 0.546576 0.671363 Br\n0.844283 0.271572 0.842355 Br\n0.155717 0.228428 0.342355 Br\n0.155717 0.728428 0.157645 Br\n0.844283 0.771572 0.657645 Br\n0.825837 0.126815 0.705109 Br\n0.174163 0.373185 0.205109 Br\n0.174163 0.873185 0.294891 Br\n0.825837 0.626815 0.794891 Br\n0.911733 0.052523 0.919123 Br\n0.088267 0.447477 0.419123 Br\n0.088267 0.947477 0.080877 Br\n0.911733 0.552523 0.580877 Br\n0.877727 0.910641 0.796424 Br\n0.122273 0.589359 0.296424 Br\n0.122273 0.089359 0.203576 Br\n0.877727 0.410641 0.703576 Br\n0.114640 0.113927 0.800202 Br\n0.885360 0.386073 0.300202 Br\n0.885360 0.886073 0.199798 Br\n0.114640 0.613927 0.699798 Br\n0.017583 0.807633 0.928577 Br\n0.982417 0.692367 0.428577 Br\n0.982417 0.192367 0.071423 Br\n0.017583 0.307633 0.571423 Br\n0.276214 0.028434 0.930015 Br\n0.723786 0.471566 0.430015 Br\n0.723786 0.971566 0.069985 Br\n0.276214 0.528434 0.569985 Br\n0.236315 0.866952 0.800187 Br\n0.763686 0.633048 0.300187 Br\n0.763686 0.133048 0.199813 Br\n0.236315 0.366952 0.699813 Br\n0.622529 0.036223 0.418730 O\n0.377471 0.463777 0.918730 O\n0.377471 0.963777 0.581270 O\n0.622529 0.536223 0.081270 O\n0.559123 0.159505 0.478475 O\n0.440877 0.340495 0.978475 O\n0.440877 0.840495 0.521525 O\n0.559123 0.659505 0.021525 O\n0.412128 0.130060 0.558187 O\n0.587872 0.369940 0.058187 O\n0.587872 0.869940 0.441813 O\n0.412128 0.630060 0.941813 O\n",
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"elements": [
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],
"chemical_system": "Br-C-H-O-Si-Zr",
"density": 2.419583793682226,
"density_atomic": 0.04955902486890934,
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"volume_molar": 12.151451276390969,
"formula_full": "Zr10 Si12 H72 C24 Br40 O12",
"formula_reduced": "Zr5Si6H36C12(Br10O3)2",
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"updated_at": "2021-11-28T01:36:15.549000Z",
"spacegroup": 14
},
{
"id": "mp-1196240",
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"volume_molar": 7.24276669877713,
"formula_full": "U2 Si16 H112 C32 N8",
"formula_reduced": "USi8H56(C4N)4",
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"energy": -897.32767125,
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"updated_at": "2021-11-28T01:34:28.622000Z",
"spacegroup": 15
},
{
"id": "mp-1196830",
"created_at": "2022-09-04T14:41:49.416639Z",
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{
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}