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{
"id": "mp-766513",
"created_at": "2022-09-04T14:42:44.492768Z",
"structure_string": "Li12 Mn1 Ni3 P4 C4 O28\n1.0\n6.461791 0.000000 0.000000\n0.000000 8.373877 0.000000\n0.000000 0.826726 9.945979\nLi Mn Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.900834 0.617458 Li\n0.000000 0.907597 0.118606 Li\n0.228698 0.723296 0.876318 Li\n0.771302 0.723296 0.876318 Li\n0.228745 0.725110 0.377229 Li\n0.771255 0.725110 0.377229 Li\n0.728315 0.276929 0.625670 Li\n0.271685 0.276929 0.625670 Li\n0.727681 0.275533 0.121138 Li\n0.272319 0.275533 0.121138 Li\n0.500000 0.097108 0.882553 Li\n0.500000 0.097570 0.383433 Li\n0.000000 0.340714 0.388757 Mn\n0.500000 0.667430 0.604423 Ni\n0.500000 0.668076 0.102835 Ni\n0.000000 0.333097 0.897124 Ni\n0.000000 0.585222 0.643178 P\n0.000000 0.590131 0.135436 P\n0.500000 0.415485 0.861012 P\n0.500000 0.414871 0.361809 P\n0.500000 0.960187 0.648602 C\n0.500000 0.960517 0.148359 C\n0.000000 0.040148 0.851011 C\n0.000000 0.030990 0.351000 C\n0.500000 0.923470 0.524984 O\n0.000000 0.893002 0.820370 O\n0.500000 0.924460 0.024680 O\n0.500000 0.843186 0.742997 O\n0.000000 0.882961 0.321359 O\n0.500000 0.842939 0.242409 O\n0.186717 0.689598 0.590595 O\n0.813283 0.689598 0.590595 O\n0.187485 0.692494 0.082699 O\n0.812515 0.692494 0.082699 O\n0.500000 0.582231 0.915730 O\n0.000000 0.564229 0.800373 O\n0.500000 0.581656 0.416788 O\n0.000000 0.573712 0.292034 O\n0.500000 0.438812 0.704191 O\n0.000000 0.417457 0.590602 O\n0.500000 0.438924 0.204888 O\n0.000000 0.418577 0.087796 O\n0.313302 0.309809 0.911932 O\n0.686698 0.309809 0.911932 O\n0.684546 0.308462 0.413062 O\n0.315454 0.308462 0.413062 O\n0.000000 0.157349 0.756824 O\n0.500000 0.107505 0.679535 O\n0.000000 0.144347 0.253386 O\n0.000000 0.077370 0.974542 O\n0.500000 0.107715 0.179640 O\n0.000000 0.067659 0.473994 O\n",
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"density_atomic": 0.09662206637887526,
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"volume_molar": 6.232676432716653,
"formula_full": "Li12 Mn1 Ni3 P4 C4 O28",
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},
{
"id": "mp-628568",
"created_at": "2022-09-04T14:42:44.493973Z",
"structure_string": "Fe1 Cu2 Sn1 S4\n1.0\n5.466918 0.000000 0.000000\n0.000000 5.466918 0.000000\n0.000000 0.000000 5.384191\nFe Cu Sn S\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sn\n0.264472 0.264472 0.263677 S\n0.735528 0.264472 0.736323 S\n0.264472 0.735528 0.736323 S\n0.735528 0.735528 0.263677 S\n",
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"density": 4.436270678249759,
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"volume": 160.918352436162,
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"formula_full": "Fe1 Cu2 Sn1 S4",
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"formula_anonymous": "ABC2D4",
"energy": -41.86618653,
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},
{
"id": "mp-12940",
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"structure_string": "Ho1 In5 Rh1\n1.0\n4.656753 0.000000 0.000000\n0.000000 4.656753 0.000000\n0.000000 0.000000 7.550904\nHo In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.699250 In\n0.000000 0.500000 0.300750 In\n0.500000 0.000000 0.300750 In\n0.000000 0.500000 0.699250 In\n0.000000 0.000000 0.500000 Rh\n",
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"formula_full": "Ho1 In5 Rh1",
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"formula_anonymous": "ABC5",
"energy": -28.45314543,
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},
{
"id": "mp-1172",
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"structure_string": "Mg1 Rh1\n1.0\n3.126534 0.000000 0.000000\n0.000000 3.126534 0.000000\n0.000000 0.000000 3.126534\nMg Rh\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Rh\n",
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"updated_at": "2021-11-28T01:36:06.216000Z",
"spacegroup": 221
},
{
"id": "mp-745067",
"created_at": "2022-09-04T14:42:44.511875Z",
"structure_string": "Ca2 H16 Br4 O24\n1.0\n5.694374 0.000000 0.000000\n-1.763134 9.541392 0.000000\n-1.790738 -4.766500 13.614596\nCa H Br O\n2 16 4 24\ndirect\n0.258879 0.944372 0.189163 Ca\n0.741121 0.055628 0.810837 Ca\n0.456142 0.762974 0.799790 H\n0.543858 0.237026 0.200210 H\n0.274226 0.600950 0.154775 H\n0.725774 0.399050 0.845225 H\n0.933504 0.534819 0.268047 H\n0.066496 0.465181 0.731953 H\n0.655785 0.267756 0.549839 H\n0.344215 0.732244 0.450161 H\n0.158622 0.575375 0.401669 H\n0.841378 0.424625 0.598331 H\n0.587094 0.273102 0.954626 H\n0.412906 0.726898 0.045374 H\n0.666607 0.444249 0.753435 H\n0.333393 0.555751 0.246565 H\n0.658643 0.795997 0.119757 H\n0.341357 0.204003 0.880243 H\n0.770980 0.826901 0.967700 Br\n0.229020 0.173099 0.032300 Br\n0.366829 0.445113 0.622960 Br\n0.633171 0.554887 0.377040 Br\n0.384462 0.911596 0.343612 O\n0.615538 0.088404 0.656388 O\n0.311178 0.061238 0.534825 O\n0.688822 0.938762 0.465175 O\n0.040585 0.113543 0.320538 O\n0.959415 0.886457 0.679462 O\n0.534195 0.233856 0.882971 O\n0.465805 0.766144 0.117029 O\n0.894051 0.827984 0.096572 O\n0.105949 0.172016 0.903428 O\n0.803951 0.435275 0.797707 O\n0.196049 0.564725 0.202293 O\n0.086729 0.480016 0.982660 O\n0.913271 0.519984 0.017340 O\n0.605521 0.839858 0.826009 O\n0.394479 0.160142 0.173991 O\n0.683610 0.370598 0.550251 O\n0.316390 0.629402 0.449749 O\n0.375834 0.032924 0.614499 O\n0.624166 0.967076 0.385501 O\n0.075140 0.237498 0.383156 O\n0.924860 0.762502 0.616844 O\n0.099819 0.509731 0.680653 O\n0.900181 0.490269 0.319347 O\n",
"nsites": 46,
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"elements": [
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"O"
],
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"density": 1.795618079523463,
"density_atomic": 0.06218639004895647,
"volume": 739.7116951761684,
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"formula_full": "Ca2 H16 Br4 O24",
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},
{
"id": "mp-1037135",
"created_at": "2022-09-04T14:42:44.519958Z",
"structure_string": "Mg30 Cu1 C1 O32\n1.0\n8.505371 0.000000 0.000000\n0.000000 8.505371 0.000000\n0.000000 0.000000 8.486869\nMg Cu C O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247551 0.000000 0.251479 Mg\n0.247551 0.000000 0.748521 Mg\n0.752449 0.000000 0.251479 Mg\n0.752449 0.000000 0.748521 Mg\n0.249410 0.500000 0.250240 Mg\n0.249410 0.500000 0.749760 Mg\n0.750590 0.500000 0.250240 Mg\n0.750590 0.500000 0.749760 Mg\n0.000000 0.247551 0.251479 Mg\n0.000000 0.247551 0.748521 Mg\n0.500000 0.249410 0.250240 Mg\n0.500000 0.249410 0.749760 Mg\n0.000000 0.752449 0.251479 Mg\n0.000000 0.752449 0.748521 Mg\n0.500000 0.750590 0.250240 Mg\n0.500000 0.750590 0.749760 Mg\n0.248954 0.248954 0.000000 Mg\n0.247804 0.247804 0.500000 Mg\n0.751046 0.248954 0.000000 Mg\n0.752196 0.247804 0.500000 Mg\n0.248954 0.751046 0.000000 Mg\n0.247804 0.752196 0.500000 Mg\n0.751046 0.751046 0.000000 Mg\n0.752196 0.752196 0.500000 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 C\n0.000000 0.252041 0.000000 O\n0.000000 0.251880 0.500000 O\n0.500000 0.249856 0.000000 O\n0.500000 0.249325 0.500000 O\n0.000000 0.747959 0.000000 O\n0.000000 0.748120 0.500000 O\n0.500000 0.750144 0.000000 O\n0.500000 0.750675 0.500000 O\n0.248810 0.248810 0.250220 O\n0.248810 0.248810 0.749780 O\n0.751190 0.248810 0.250220 O\n0.751190 0.248810 0.749780 O\n0.248810 0.751190 0.250220 O\n0.248810 0.751190 0.749780 O\n0.751190 0.751190 0.250220 O\n0.751190 0.751190 0.749780 O\n0.000000 0.000000 0.254757 O\n0.000000 0.000000 0.745243 O\n0.500000 0.000000 0.250496 O\n0.500000 0.000000 0.749504 O\n0.000000 0.500000 0.250496 O\n0.000000 0.500000 0.749504 O\n0.500000 0.500000 0.250005 O\n0.500000 0.500000 0.749995 O\n0.252041 0.000000 0.000000 O\n0.251880 0.000000 0.500000 O\n0.747959 0.000000 0.000000 O\n0.748120 0.000000 0.500000 O\n0.249856 0.500000 0.000000 O\n0.249325 0.500000 0.500000 O\n0.750144 0.500000 0.000000 O\n0.750675 0.500000 0.500000 O\n",
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},
{
"id": "mp-567590",
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"structure_string": "Lu4 Os8\n1.0\n2.635762 -4.565273 0.000000\n2.635762 4.565273 0.000000\n0.000000 0.000000 8.789404\nLu Os\n4 8\ndirect\n0.333333 0.666667 0.434178 Lu\n0.666667 0.333333 0.565822 Lu\n0.666667 0.333333 0.934178 Lu\n0.333333 0.666667 0.065822 Lu\n0.172462 0.344925 0.750000 Os\n0.172462 0.827538 0.750000 Os\n0.344925 0.172462 0.250000 Os\n0.827538 0.655075 0.250000 Os\n0.655075 0.827538 0.750000 Os\n0.000000 0.000000 0.000000 Os\n0.827538 0.172462 0.250000 Os\n0.000000 0.000000 0.500000 Os\n",
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{
"id": "mp-1209449",
"created_at": "2022-09-04T14:42:44.503193Z",
"structure_string": "Rb12 Lu4 Cl24\n1.0\n3.997821 13.055001 0.000000\n-3.997821 13.055001 0.000000\n0.000000 2.146358 12.702412\nRb Lu Cl\n12 4 24\ndirect\n0.304489 0.794586 0.567894 Rb\n0.695511 0.205414 0.432106 Rb\n0.205414 0.695511 0.932106 Rb\n0.794586 0.304489 0.067894 Rb\n0.467129 0.840404 0.854895 Rb\n0.532871 0.159596 0.145105 Rb\n0.159596 0.532871 0.645105 Rb\n0.840404 0.467129 0.354895 Rb\n0.651720 0.025372 0.798509 Rb\n0.348280 0.974628 0.201491 Rb\n0.974628 0.348280 0.701491 Rb\n0.025372 0.651720 0.298509 Rb\n0.783813 0.216187 0.750000 Lu\n0.216187 0.783813 0.250000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.619071 0.728681 0.580658 Cl\n0.380929 0.271318 0.419342 Cl\n0.271319 0.380929 0.919342 Cl\n0.728681 0.619071 0.080658 Cl\n0.499298 0.386409 0.681625 Cl\n0.500702 0.613591 0.318375 Cl\n0.613591 0.500702 0.818375 Cl\n0.386409 0.499298 0.181625 Cl\n0.776484 0.867980 0.535195 Cl\n0.223516 0.132020 0.464805 Cl\n0.132020 0.223516 0.964805 Cl\n0.867980 0.776484 0.035195 Cl\n0.919288 0.966096 0.194421 Cl\n0.080712 0.033904 0.805579 Cl\n0.033904 0.080712 0.305579 Cl\n0.966096 0.919288 0.694421 Cl\n0.717227 0.168087 0.932543 Cl\n0.282773 0.831913 0.067457 Cl\n0.831913 0.282773 0.567457 Cl\n0.168087 0.717227 0.432543 Cl\n0.363356 0.137798 0.683551 Cl\n0.636644 0.862202 0.316449 Cl\n0.862202 0.636644 0.816449 Cl\n0.137798 0.363356 0.183551 Cl\n",
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{
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"formula_full": "H4 Ru4 N24 Cl12 O4",
"formula_reduced": "HRuN6Cl3O",
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},
{
"id": "mp-1175639",
"created_at": "2022-09-04T14:42:44.522455Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.019329 0.000000 0.000000\n-0.142879 8.047174 0.000000\n-1.066859 -0.177313 11.955665\nLi Mn Co O\n9 2 5 16\ndirect\n0.000031 0.745731 0.878775 Li\n0.504059 0.503854 0.248233 Li\n0.998403 0.250262 0.625915 Li\n0.500000 0.000000 0.000000 Li\n0.001597 0.749738 0.374085 Li\n0.495941 0.496146 0.751767 Li\n0.999969 0.254269 0.121225 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000558 0.751104 0.626066 Mn\n0.999442 0.248896 0.373934 Mn\n0.498662 0.003646 0.751896 Co\n0.002101 0.740383 0.119702 Co\n0.500000 0.500000 0.500000 Co\n0.997899 0.259617 0.880298 Co\n0.501338 0.996354 0.248104 Co\n0.476956 0.762657 0.749205 O\n0.993911 0.524750 0.127912 O\n0.475381 0.260944 0.496271 O\n0.977142 0.019858 0.867594 O\n0.477679 0.762653 0.241915 O\n0.975996 0.507775 0.618334 O\n0.477772 0.248863 0.990709 O\n0.974557 0.007112 0.368221 O\n0.522228 0.751137 0.009291 O\n0.024004 0.492225 0.381666 O\n0.522321 0.237347 0.758085 O\n0.022858 0.980142 0.132406 O\n0.524619 0.739056 0.503729 O\n0.006089 0.475250 0.872088 O\n0.523044 0.237343 0.250795 O\n0.025443 0.992888 0.631779 O\n",
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"elements": [
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"chemical_system": "Co-Li-Mn-O",
"density": 4.1329552881456175,
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"volume": 290.4875795015454,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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},
{
"id": "mp-24230",
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"structure_string": "H6 C6 N6 O6\n1.0\n3.403885 5.914108 0.000000\n-3.403885 5.914108 0.000000\n0.000000 5.321848 6.629286\nH C N O\n6 6 6 6\ndirect\n0.184484 0.455484 0.263451 H\n0.888261 0.111739 0.250000 H\n0.455484 0.184484 0.763451 H\n0.815516 0.544516 0.736549 H\n0.544516 0.815516 0.236549 H\n0.111739 0.888261 0.750000 H\n0.749916 0.463804 0.242498 C\n0.463804 0.749916 0.742498 C\n0.669682 0.330318 0.750000 C\n0.330318 0.669682 0.250000 C\n0.536196 0.250084 0.257502 C\n0.250084 0.536196 0.757502 C\n0.542131 0.662075 0.241677 N\n0.263495 0.736505 0.750000 N\n0.736505 0.263495 0.250000 N\n0.457869 0.337925 0.758323 N\n0.662075 0.542131 0.741677 N\n0.337925 0.457869 0.258323 N\n0.533907 0.067554 0.262290 O\n0.932446 0.466093 0.237710 O\n0.466093 0.932446 0.737710 O\n0.067554 0.533907 0.762290 O\n0.149784 0.850216 0.250000 O\n0.850216 0.149784 0.750000 O\n",
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"formula_full": "H6 C6 N6 O6",
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{
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"structure_string": "Na1 Br1\n1.0\n0.000000 3.013798 3.013798\n3.013798 0.000000 3.013798\n3.013798 3.013798 0.000000\nNa Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Br\n",
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]
}