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{
"id": "mp-510582",
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{
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},
{
"id": "mp-1017511",
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"structure_string": "Cr3 Fe1\n1.0\n-1.752996 1.752996 3.706446\n1.752996 -1.752996 3.706446\n1.752996 1.752996 -3.706446\nCr Fe\n3 1\ndirect\n0.500000 0.500000 0.000000 Cr\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n0.000000 0.000000 0.000000 Fe\n",
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"spacegroup": 139
},
{
"id": "mp-1080842",
"created_at": "2022-09-04T14:47:15.568302Z",
"structure_string": "Ba2 U1 Pb1 O6\n1.0\n0.000000 4.522444 4.522444\n4.522444 0.000000 4.522444\n4.522444 4.522444 0.000000\nBa U Pb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Pb\n0.769321 0.769321 0.230679 O\n0.230679 0.769321 0.230679 O\n0.769321 0.230679 0.230679 O\n0.230679 0.230679 0.769321 O\n0.769321 0.230679 0.769321 O\n0.230679 0.769321 0.769321 O\n",
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"formula_full": "Ba2 U1 Pb1 O6",
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"energy": -78.93974117,
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},
{
"id": "mp-755505",
"created_at": "2022-09-04T14:47:15.570431Z",
"structure_string": "Li2 Nb1 O1 F5\n1.0\n4.356800 2.520435 0.000000\n-4.356800 2.520435 0.000000\n0.000000 0.057084 4.651158\nLi Nb O F\n2 1 1 5\ndirect\n0.664130 0.342151 0.496512 Li\n0.342151 0.664130 0.496512 Li\n0.024778 0.024778 0.981511 Nb\n0.311577 0.311577 0.753485 O\n0.677604 0.677604 0.254722 F\n0.996627 0.674479 0.755951 F\n0.315834 0.992797 0.252674 F\n0.992797 0.315834 0.252674 F\n0.674479 0.996627 0.755951 F\n",
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"formula_full": "Li2 Nb1 O1 F5",
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"formula_anonymous": "ABC2D5",
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"spacegroup": 8
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{
"id": "mp-1019572",
"created_at": "2022-09-04T14:47:15.571737Z",
"structure_string": "Ca4 Al8 Si4 O24\n1.0\n5.333827 0.000000 0.000000\n0.103594 8.742462 0.000000\n2.573694 0.036284 9.357597\nCa Al Si O\n4 8 4 24\ndirect\n0.238411 0.689086 0.004315 Ca\n0.751718 0.188070 0.488940 Ca\n0.747936 0.311331 0.003876 Ca\n0.262931 0.812089 0.484524 Ca\n0.920622 0.905128 0.289088 Al\n0.076825 0.403609 0.214873 Al\n0.416435 0.100088 0.288392 Al\n0.924681 0.597388 0.786689 Al\n0.246851 0.090646 0.002170 Al\n0.776956 0.591430 0.492842 Al\n0.750062 0.908279 0.004886 Al\n0.248196 0.407595 0.501506 Al\n0.424164 0.402312 0.789518 Si\n0.568492 0.901601 0.714171 Si\n0.065372 0.093315 0.713623 Si\n0.578125 0.597744 0.211426 Si\n0.019950 0.922982 0.098321 O\n0.964422 0.727720 0.364114 O\n0.608833 0.977420 0.364212 O\n0.509300 0.419029 0.611933 O\n0.448534 0.232407 0.856700 O\n0.131750 0.474050 0.856993 O\n0.479716 0.913081 0.889469 O\n0.576390 0.739892 0.633302 O\n0.853815 0.987477 0.655185 O\n0.976367 0.414666 0.403001 O\n0.062763 0.235731 0.123075 O\n0.382967 0.489859 0.148148 O\n0.983738 0.086965 0.888198 O\n0.062431 0.255342 0.634283 O\n0.353376 0.006923 0.654019 O\n0.500880 0.587029 0.389430 O\n0.554487 0.765350 0.139908 O\n0.868617 0.525005 0.143294 O\n0.520244 0.077007 0.095984 O\n0.448393 0.276347 0.368111 O\n0.107475 0.027422 0.364786 O\n0.032966 0.578033 0.599272 O\n0.937850 0.768835 0.873769 O\n0.616959 0.511716 0.853656 O\n",
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],
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"formula_full": "Ca4 Al8 Si4 O24",
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{
"id": "mp-1236476",
"created_at": "2022-09-04T14:47:15.579295Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.891150 0.000000 0.000000\n0.000000 3.907205 0.015722\n0.000000 0.053419 14.924579\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.505297 0.786964 Ba\n0.500000 0.535886 0.125346 Sr\n0.500000 0.518586 0.361128 Li\n0.500000 0.512781 0.537339 Nd\n0.000000 0.062726 0.969825 Tl\n0.000000 0.009677 0.640739 Cu\n0.000000 0.016559 0.409384 Cu\n0.500000 0.010496 0.631741 O\n0.000000 0.509916 0.632451 O\n0.500000 0.016463 0.416020 O\n0.000000 0.516263 0.416339 O\n0.000000 0.990985 0.825341 O\n0.000000 0.976342 0.122678 O\n0.500000 0.415691 0.973664 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.998071314732212,
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"volume": 226.9028783028224,
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"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
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{
"id": "mp-780663",
"created_at": "2022-09-04T14:47:15.478961Z",
"structure_string": "Li5 Mn10 B10 O30\n1.0\n-5.817291 0.000000 0.000000\n2.280172 8.945638 0.000000\n-0.448281 -3.036798 -12.051294\nLi Mn B O\n5 10 10 30\ndirect\n0.039961 0.663927 0.711432 Li\n0.767606 0.738192 0.092836 Li\n0.557136 0.143541 0.897005 Li\n0.818441 0.063136 0.508860 Li\n0.973856 0.338986 0.295834 Li\n0.167930 0.554443 0.907861 Mn\n0.250804 0.657784 0.501983 Mn\n0.038286 0.016582 0.296520 Mn\n0.552755 0.754512 0.305077 Mn\n0.355694 0.155503 0.110963 Mn\n0.633829 0.819831 0.885856 Mn\n0.438036 0.254546 0.687447 Mn\n0.980658 0.993410 0.719867 Mn\n0.752999 0.396660 0.503186 Mn\n0.834463 0.418632 0.090201 Mn\n0.029320 0.674508 0.285313 B\n0.166516 0.900393 0.903854 B\n0.443416 0.906870 0.700344 B\n0.221351 0.302033 0.485462 B\n0.367657 0.498071 0.104832 B\n0.641437 0.481293 0.891619 B\n0.771852 0.734996 0.522266 B\n0.570521 0.101953 0.313987 B\n0.835123 0.077593 0.087503 B\n0.958592 0.325351 0.702495 B\n0.011322 0.477542 0.749333 O\n0.204559 0.734169 0.368867 O\n0.001988 0.142003 0.176892 O\n0.340571 0.013974 0.675890 O\n0.126501 0.410128 0.454291 O\n0.292339 0.794332 0.916383 O\n0.097375 0.229000 0.720790 O\n0.159165 0.435980 0.038549 O\n0.360108 0.749842 0.656316 O\n0.129006 0.146107 0.445749 O\n0.451925 0.652140 0.144671 O\n0.241391 0.053083 0.947284 O\n0.623801 0.959956 0.783975 O\n0.406299 0.352668 0.564951 O\n0.531144 0.583946 0.863834 O\n0.493445 0.392844 0.119719 O\n0.575068 0.660438 0.449451 O\n0.366162 0.040701 0.244932 O\n0.774512 0.921269 0.042871 O\n0.574365 0.325522 0.843354 O\n0.830783 0.888900 0.562600 O\n0.658702 0.255831 0.350346 O\n0.815416 0.541959 0.977348 O\n0.926586 0.777577 0.249297 O\n0.726071 0.176463 0.050895 O\n0.907777 0.638455 0.548298 O\n0.691460 0.997198 0.339132 O\n0.965300 0.835853 0.829526 O\n0.761913 0.253842 0.627132 O\n0.954528 0.518184 0.244029 O\n",
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{
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"structure_string": "Mg15 Co1\n1.0\n3.147508 -5.451644 0.000000\n3.147508 5.451644 0.000000\n0.000000 0.000000 9.970831\nMg Co\n15 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.995451 0.497725 0.500000 Mg\n0.004066 0.502033 0.000000 Mg\n0.502275 0.497725 0.500000 Mg\n0.497967 0.502033 0.000000 Mg\n0.502275 0.004549 0.500000 Mg\n0.497967 0.995934 0.000000 Mg\n0.159548 0.319096 0.264544 Mg\n0.159548 0.319096 0.735456 Mg\n0.159548 0.840452 0.264544 Mg\n0.159548 0.840452 0.735456 Mg\n0.680904 0.840452 0.264544 Mg\n0.680904 0.840452 0.735456 Mg\n0.666667 0.333333 0.246062 Mg\n0.666667 0.333333 0.753938 Mg\n0.000000 0.000000 0.500000 Co\n",
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{
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},
{
"id": "mp-1198787",
"created_at": "2022-09-04T14:47:15.520387Z",
"structure_string": "Ba8 O48\n1.0\n6.621015 0.000000 0.000000\n0.000000 8.153250 0.000000\n0.000000 0.000000 17.669218\nBa O\n8 48\ndirect\n0.538677 0.267379 0.871367 Ba\n0.961323 0.732621 0.371367 Ba\n0.038677 0.232621 0.128633 Ba\n0.461323 0.767379 0.628633 Ba\n0.461323 0.732621 0.128633 Ba\n0.038677 0.267379 0.628633 Ba\n0.961323 0.767379 0.871367 Ba\n0.538677 0.232621 0.371367 Ba\n0.817695 0.475818 0.794809 O\n0.682305 0.524182 0.294809 O\n0.317695 0.024182 0.205191 O\n0.182305 0.975818 0.705191 O\n0.182305 0.524182 0.205191 O\n0.317695 0.475818 0.705191 O\n0.682305 0.975818 0.794809 O\n0.817695 0.024182 0.294809 O\n0.856191 0.324463 0.773029 O\n0.643809 0.675537 0.273029 O\n0.356191 0.175537 0.226971 O\n0.143809 0.824463 0.726971 O\n0.143809 0.675537 0.226971 O\n0.356191 0.324463 0.726971 O\n0.643809 0.824463 0.773029 O\n0.856191 0.175537 0.273029 O\n0.783549 0.036027 0.957038 O\n0.716451 0.963973 0.457038 O\n0.283549 0.463973 0.042962 O\n0.216451 0.536027 0.542962 O\n0.216451 0.963973 0.042962 O\n0.283549 0.036027 0.542962 O\n0.716451 0.536027 0.957038 O\n0.783549 0.463973 0.457038 O\n0.870811 0.171965 0.976933 O\n0.629189 0.828035 0.476933 O\n0.370811 0.328035 0.023067 O\n0.129189 0.671965 0.523067 O\n0.129189 0.828035 0.023067 O\n0.370811 0.171965 0.523067 O\n0.629189 0.671965 0.976933 O\n0.870811 0.328035 0.476933 O\n0.177216 0.466551 0.880817 O\n0.322784 0.533449 0.380817 O\n0.677216 0.033449 0.119183 O\n0.822784 0.966551 0.619183 O\n0.822784 0.533449 0.119183 O\n0.677216 0.466551 0.619183 O\n0.322784 0.966551 0.880817 O\n0.177216 0.033449 0.380817 O\n0.182549 0.073356 0.864543 O\n0.317451 0.926644 0.364543 O\n0.682549 0.426644 0.135457 O\n0.817451 0.573356 0.635457 O\n0.817451 0.926644 0.135457 O\n0.682549 0.073356 0.635457 O\n0.317451 0.573356 0.864543 O\n0.182549 0.426644 0.364543 O\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:38:03.158000Z",
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}
]
}