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{
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{
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{
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"structure_string": "K2 Er2 P8 O24\n1.0\n8.392090 0.000000 0.000000\n0.000000 7.326144 0.000000\n0.000000 0.200332 7.916530\nK Er P O\n2 2 8 24\ndirect\n0.810963 0.267404 0.283069 K\n0.310963 0.732596 0.716931 K\n0.502321 0.238613 0.757761 Er\n0.002321 0.761387 0.242239 Er\n0.584831 0.903197 0.097012 P\n0.084831 0.096803 0.902988 P\n0.849441 0.994784 0.617990 P\n0.349441 0.005216 0.382010 P\n0.753887 0.612093 0.601329 P\n0.253887 0.387907 0.398671 P\n0.876184 0.435340 0.909290 P\n0.376184 0.564660 0.090710 P\n0.748691 0.908178 0.170676 O\n0.248691 0.091822 0.829324 O\n0.553979 0.984826 0.924239 O\n0.053979 0.015174 0.075761 O\n0.945174 0.964040 0.460900 O\n0.445174 0.035960 0.539100 O\n0.744148 0.160486 0.617628 O\n0.244148 0.839514 0.382372 O\n0.964989 0.990279 0.779088 O\n0.464989 0.009721 0.220912 O\n0.599503 0.520333 0.645636 O\n0.099503 0.479667 0.354364 O\n0.393682 0.465675 0.274653 O\n0.893682 0.534325 0.725347 O\n0.031598 0.307526 0.898340 O\n0.531598 0.692474 0.101660 O\n0.405332 0.428267 0.955783 O\n0.905332 0.571733 0.044217 O\n0.227869 0.677119 0.071399 O\n0.727869 0.322881 0.928601 O\n0.313260 0.390874 0.576846 O\n0.813260 0.609126 0.423154 O\n0.239449 0.180247 0.338533 O\n0.739449 0.819753 0.661467 O\n",
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{
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{
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"structure_string": "Pb16 N8 O40\n1.0\n5.812160 0.000000 0.000000\n0.000000 11.675362 0.000000\n0.000000 0.000000 15.067878\nPb N O\n16 8 40\ndirect\n0.737769 0.381804 0.336024 Pb\n0.237769 0.118196 0.663976 Pb\n0.262231 0.881804 0.163976 Pb\n0.762231 0.618196 0.836024 Pb\n0.262231 0.618196 0.663976 Pb\n0.762231 0.881804 0.336024 Pb\n0.737769 0.118196 0.836024 Pb\n0.237769 0.381804 0.163976 Pb\n0.732129 0.131682 0.180444 Pb\n0.232129 0.368318 0.819556 Pb\n0.267871 0.631682 0.319556 Pb\n0.767871 0.868318 0.680444 Pb\n0.267871 0.868318 0.819556 Pb\n0.767871 0.631682 0.180444 Pb\n0.732129 0.368318 0.680444 Pb\n0.232129 0.131682 0.319556 Pb\n0.649531 0.124473 0.491004 N\n0.149531 0.375527 0.508996 N\n0.350469 0.624473 0.008996 N\n0.850469 0.875527 0.991004 N\n0.350469 0.875527 0.508996 N\n0.850469 0.624473 0.491004 N\n0.649531 0.375527 0.991004 N\n0.149531 0.124473 0.008996 N\n0.473313 0.253428 0.249328 O\n0.973313 0.246572 0.750672 O\n0.526687 0.753428 0.250672 O\n0.026687 0.746572 0.749328 O\n0.526687 0.746572 0.750672 O\n0.026687 0.753428 0.249328 O\n0.473313 0.246572 0.749328 O\n0.973313 0.253428 0.250672 O\n0.505963 0.510221 0.244878 O\n0.005963 0.989779 0.755122 O\n0.494037 0.010221 0.255122 O\n0.994037 0.489779 0.744878 O\n0.494037 0.489779 0.755122 O\n0.994037 0.010221 0.244878 O\n0.505963 0.989779 0.744878 O\n0.005963 0.510221 0.255122 O\n0.767738 0.102367 0.423016 O\n0.267738 0.397633 0.576984 O\n0.232262 0.602367 0.076984 O\n0.732262 0.897633 0.923016 O\n0.232262 0.897633 0.576984 O\n0.732262 0.602367 0.423016 O\n0.767738 0.397633 0.923016 O\n0.267738 0.102367 0.076984 O\n0.465040 0.183159 0.482934 O\n0.965040 0.316841 0.517066 O\n0.534960 0.683159 0.017066 O\n0.034960 0.816841 0.982934 O\n0.534960 0.816841 0.517066 O\n0.034960 0.683159 0.482934 O\n0.465040 0.316841 0.982934 O\n0.965040 0.183159 0.017066 O\n0.707409 0.089697 0.567107 O\n0.207409 0.410303 0.432893 O\n0.292591 0.589697 0.932893 O\n0.792591 0.910303 0.067107 O\n0.292591 0.910303 0.432893 O\n0.792591 0.589697 0.567107 O\n0.707409 0.410303 0.067107 O\n0.207409 0.089697 0.932893 O\n",
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{
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{
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{
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"structure_string": "Ca2 H1 Br2\n1.0\n4.613709 0.000000 0.000000\n0.000000 4.613709 0.000000\n0.000000 0.000000 14.188395\nCa H Br\n2 1 2\ndirect\n0.500000 0.500000 0.148128 Ca\n0.500000 0.500000 0.851872 Ca\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.672582 Br\n0.500000 0.500000 0.327418 Br\n",
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"structure_string": "Ca2 Mg12 Mn2\n1.0\n5.162574 0.000000 0.000000\n0.000000 6.518986 0.000000\n0.000000 0.000000 11.200396\nCa Mg Mn\n2 12 2\ndirect\n0.000000 0.500000 0.334212 Ca\n0.000000 0.000000 0.834212 Ca\n0.000000 0.747038 0.082178 Mg\n0.000000 0.252962 0.082178 Mg\n0.500000 0.736571 0.915718 Mg\n0.500000 0.263429 0.915718 Mg\n0.500000 0.500000 0.162609 Mg\n0.500000 0.500000 0.671213 Mg\n0.000000 0.247038 0.582178 Mg\n0.000000 0.752962 0.582178 Mg\n0.500000 0.236571 0.415718 Mg\n0.500000 0.763429 0.415718 Mg\n0.500000 0.000000 0.662609 Mg\n0.500000 0.000000 0.171213 Mg\n0.000000 0.500000 0.836177 Mn\n0.000000 0.000000 0.336177 Mn\n",
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"nelements": 3,
"elements": [
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"Mg",
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],
"chemical_system": "Ca-Mg-Mn",
"density": 2.1219683216481906,
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"formula_full": "Ca2 Mg12 Mn2",
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"updated_at": "2021-11-28T01:35:52.150000Z",
"spacegroup": 38
},
{
"id": "mp-1195233",
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"structure_string": "Al2 Zn2 B10 H40 C10 N10 O20\n1.0\n7.554322 0.000000 0.000000\n3.480402 8.631423 0.000000\n3.237633 1.930985 13.455069\nAl Zn B H C N O\n2 2 10 40 10 10 20\ndirect\n0.236437 0.554547 0.951024 Al\n0.332197 0.111696 0.448696 Al\n0.649371 0.513843 0.565051 Zn\n0.625015 0.947500 0.088700 Zn\n0.004783 0.373458 0.908667 B\n0.678539 0.395868 0.894374 B\n0.963335 0.174847 0.825092 B\n0.116139 0.880465 0.825673 B\n0.159155 0.057894 0.670239 B\n0.167518 0.582515 0.173640 B\n0.215338 0.444967 0.341761 B\n0.061425 0.740589 0.316979 B\n0.106280 0.964365 0.372365 B\n0.778274 0.955575 0.397160 B\n0.700264 0.651183 0.745225 H\n0.747934 0.823263 0.683402 H\n0.992686 0.687689 0.556883 H\n0.037175 0.575466 0.674641 H\n0.327665 0.349396 0.615215 H\n0.344802 0.265871 0.740786 H\n0.702873 0.155564 0.696381 H\n0.590867 0.094516 0.620317 H\n0.677385 0.418465 0.347239 H\n0.829854 0.524980 0.345019 H\n0.752296 0.574160 0.183217 H\n0.500972 0.611715 0.226489 H\n0.952945 0.181260 0.085249 H\n0.926078 0.057580 0.198569 H\n0.642693 0.276465 0.219128 H\n0.622162 0.318256 0.092120 H\n0.568618 0.736520 0.885387 H\n0.401857 0.817565 0.987945 H\n0.402679 0.027058 0.840131 H\n0.654913 0.982273 0.836583 H\n0.592644 0.826201 0.553461 H\n0.452120 0.782749 0.654944 H\n0.972809 0.377375 0.631730 H\n0.021719 0.465897 0.516901 H\n0.508238 0.432584 0.751238 H\n0.324664 0.547348 0.697684 H\n0.687904 0.250037 0.486042 H\n0.865952 0.207229 0.544173 H\n0.414612 0.611297 0.430191 H\n0.542787 0.724001 0.418431 H\n0.683835 0.815115 0.266254 H\n0.452429 0.846281 0.265389 H\n0.977892 0.879658 0.109326 H\n0.936577 0.999505 0.002217 H\n0.382749 0.229178 0.155138 H\n0.477667 0.106426 0.245155 H\n0.820086 0.769906 0.951148 H\n0.718177 0.656238 0.030025 H\n0.332595 0.141130 0.977261 H\n0.535159 0.173912 0.929784 H\n0.738516 0.713106 0.671491 C\n0.937114 0.615123 0.620676 C\n0.420119 0.315502 0.672265 C\n0.614730 0.195394 0.637169 C\n0.681485 0.536954 0.341078 C\n0.629899 0.627309 0.239792 C\n0.865822 0.110448 0.129804 C\n0.655855 0.222585 0.153802 C\n0.537699 0.818511 0.937931 C\n0.517772 0.983059 0.885660 C\n0.587336 0.740385 0.612957 N\n0.929081 0.480796 0.583517 N\n0.452256 0.456418 0.686860 N\n0.720542 0.267054 0.548902 N\n0.552459 0.608925 0.428497 N\n0.591531 0.797271 0.229269 N\n0.884270 0.982146 0.077556 N\n0.509758 0.144903 0.171071 N\n0.693117 0.769968 0.997925 N\n0.479120 0.086114 0.961024 N\n0.121083 0.432121 0.935495 O\n0.802407 0.452255 0.924248 O\n0.485470 0.469684 0.912001 O\n0.077130 0.235627 0.868707 O\n0.754236 0.266691 0.844830 O\n0.030633 0.183604 0.715769 O\n0.992891 0.009318 0.869610 O\n0.151685 0.733713 0.874502 O\n0.202684 0.905417 0.725021 O\n0.243892 0.076092 0.574884 O\n0.189135 0.577327 0.076113 O\n0.231971 0.442976 0.239669 O\n0.276824 0.311467 0.404843 O\n0.081381 0.722178 0.212114 O\n0.135093 0.586270 0.378555 O\n0.175089 0.835947 0.323277 O\n0.851404 0.818658 0.355665 O\n0.231135 0.028607 0.384376 O\n0.905665 0.027415 0.407574 O\n0.586051 0.020310 0.430170 O\n",
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"elements": [
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"Zn",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7287505848315758,
"density_atomic": 0.10714305644804276,
"volume": 877.3317013369293,
"volume_molar": 5.6206542538949655,
"formula_full": "Al2 Zn2 B10 H40 C10 N10 O20",
"formula_reduced": "AlZnB5H20C5(NO2)5",
"formula_anonymous": "ABC5D5E5F10G20",
"energy": -600.6539572500001,
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"energy_uncorrected": -583.30395725,
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"updated_at": "2021-11-28T01:35:54.991000Z",
"spacegroup": 1
},
{
"id": "mp-1219251",
"created_at": "2022-09-04T14:42:51.716749Z",
"structure_string": "Sm4 Ti2 Cu2 O12\n1.0\n5.839712 0.000000 0.000000\n0.000000 5.449055 0.000000\n0.000000 5.406376 7.564013\nSm Ti Cu O\n4 2 2 12\ndirect\n0.928501 0.732275 0.750512 Sm\n0.428501 0.267725 0.749488 Sm\n0.071499 0.267725 0.249488 Sm\n0.571499 0.732275 0.250512 Sm\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.535563 0.853556 0.751565 O\n0.035563 0.146444 0.748435 O\n0.464437 0.146444 0.248435 O\n0.964437 0.853556 0.251565 O\n0.178366 0.344444 0.947819 O\n0.678366 0.655556 0.552181 O\n0.790888 0.236918 0.445034 O\n0.290888 0.763082 0.054966 O\n0.821634 0.655556 0.052181 O\n0.321634 0.344444 0.447819 O\n0.209112 0.763082 0.554966 O\n0.709112 0.236918 0.945034 O\n",
"nsites": 20,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-O-Sm-Ti",
"density": 7.011138225269451,
"density_atomic": 0.08309312803978723,
"volume": 240.69379107287259,
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"formula_full": "Sm4 Ti2 Cu2 O12",
"formula_reduced": "Sm2TiCuO6",
"formula_anonymous": "ABC2D6",
"energy": -165.69925206,
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"spacegroup": 14
}
]
}