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{
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{
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"structure_string": "Na6 Tb2 Ti4 Nb4 O24\n1.0\n5.485772 0.000000 0.000000\n0.000000 5.635274 0.000000\n0.000000 0.000000 15.475280\nNa Tb Ti Nb O\n6 2 4 4 24\ndirect\n0.004616 0.979121 0.370748 Na\n0.004616 0.979121 0.879252 Na\n0.495384 0.479121 0.879252 Na\n0.495384 0.479121 0.370748 Na\n0.513275 0.526853 0.625000 Na\n0.986725 0.026853 0.625000 Na\n0.509042 0.563387 0.125000 Tb\n0.990958 0.063387 0.125000 Tb\n0.008913 0.526597 0.998363 Ti\n0.008913 0.526597 0.251637 Ti\n0.491087 0.026597 0.251637 Ti\n0.491087 0.026597 0.998363 Ti\n0.003665 0.514706 0.497971 Nb\n0.003665 0.514706 0.752029 Nb\n0.496335 0.014706 0.752029 Nb\n0.496335 0.014706 0.497971 Nb\n0.092080 0.464152 0.125000 O\n0.081207 0.479718 0.625000 O\n0.215227 0.210474 0.476683 O\n0.204534 0.195882 0.260437 O\n0.215227 0.210474 0.773317 O\n0.204534 0.195882 0.989563 O\n0.295466 0.695882 0.260437 O\n0.284773 0.710474 0.476683 O\n0.284773 0.710474 0.773317 O\n0.295466 0.695882 0.989563 O\n0.407920 0.964152 0.125000 O\n0.418793 0.979718 0.625000 O\n0.576116 0.007583 0.879774 O\n0.576116 0.007583 0.370226 O\n0.705177 0.279917 0.031641 O\n0.705177 0.279917 0.218359 O\n0.721691 0.268663 0.519269 O\n0.721691 0.268663 0.730731 O\n0.794823 0.779917 0.031641 O\n0.794823 0.779917 0.218359 O\n0.778309 0.768663 0.519269 O\n0.778309 0.768663 0.730731 O\n0.923884 0.507583 0.370226 O\n0.923884 0.507583 0.879774 O\n",
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"formula_full": "Na6 Tb2 Ti4 Nb4 O24",
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},
{
"id": "mp-6535",
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"structure_string": "Nd2 Al6 B8 O24\n1.0\n4.716317 3.665375 0.000000\n-4.716317 3.665375 0.000000\n0.000000 2.636831 10.938907\nNd Al B O\n2 6 8 24\ndirect\n0.036548 0.963452 0.750000 Nd\n0.963452 0.036548 0.250000 Nd\n0.588543 0.411457 0.750000 Al\n0.411457 0.588543 0.250000 Al\n0.305220 0.804781 0.471756 Al\n0.195219 0.694780 0.028244 Al\n0.694780 0.195219 0.528244 Al\n0.804781 0.305220 0.971756 Al\n0.719723 0.777034 0.005684 B\n0.222966 0.280277 0.494316 B\n0.280277 0.222966 0.994316 B\n0.777034 0.719723 0.505684 B\n0.507518 0.879116 0.777774 B\n0.120884 0.492482 0.722226 B\n0.492482 0.120884 0.222226 B\n0.879116 0.507518 0.277774 B\n0.730236 0.644916 0.257731 O\n0.355084 0.269764 0.242269 O\n0.269764 0.355084 0.742269 O\n0.644916 0.730236 0.757731 O\n0.820596 0.304033 0.362658 O\n0.695967 0.179404 0.137342 O\n0.179404 0.695967 0.637342 O\n0.304033 0.820596 0.862658 O\n0.002799 0.806785 0.438459 O\n0.193215 0.997201 0.061541 O\n0.997201 0.193215 0.561541 O\n0.806785 0.002799 0.938459 O\n0.302183 0.506656 0.425710 O\n0.493344 0.697817 0.074290 O\n0.697817 0.493344 0.574290 O\n0.506656 0.302183 0.925710 O\n0.630634 0.869392 0.496703 O\n0.130608 0.369366 0.003297 O\n0.369366 0.130608 0.503297 O\n0.869392 0.630634 0.996703 O\n0.103768 0.577216 0.204993 O\n0.422784 0.896232 0.295007 O\n0.896232 0.422784 0.795007 O\n0.577216 0.103768 0.704993 O\n",
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"formula_full": "Nd2 Al6 B8 O24",
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{
"id": "mp-1216853",
"created_at": "2022-09-04T14:41:16.233140Z",
"structure_string": "Tm2 Si9 B36 C1\n1.0\n5.053881 6.239567 0.000000\n-5.053881 6.239567 0.000000\n0.000000 2.131891 7.705354\nTm Si B C\n2 9 36 1\ndirect\n0.499748 0.999829 0.499669 Tm\n0.999829 0.499748 0.499669 Tm\n0.344301 0.733798 0.745317 Si\n0.737416 0.737416 0.338564 Si\n0.733798 0.344301 0.745317 Si\n0.654425 0.266144 0.254857 Si\n0.262865 0.262865 0.659744 Si\n0.266144 0.654425 0.254857 Si\n0.571684 0.571684 0.573000 Si\n0.429737 0.429737 0.428070 Si\n0.955363 0.955363 0.957255 Si\n0.798643 0.625913 0.980870 B\n0.625365 0.981223 0.802857 B\n0.982202 0.801950 0.625920 B\n0.801950 0.982202 0.625920 B\n0.981223 0.625365 0.802857 B\n0.625913 0.798643 0.980870 B\n0.204196 0.371815 0.022325 B\n0.372011 0.021767 0.200551 B\n0.020801 0.201321 0.371717 B\n0.201321 0.020801 0.371717 B\n0.021767 0.372011 0.200551 B\n0.371815 0.204196 0.022325 B\n0.993974 0.703473 0.994168 B\n0.703473 0.993974 0.994168 B\n0.994389 0.994389 0.704919 B\n0.017990 0.276851 0.017662 B\n0.276851 0.017990 0.017662 B\n0.017736 0.017736 0.274910 B\n0.892818 0.579079 0.176538 B\n0.580111 0.179888 0.893427 B\n0.180705 0.890977 0.581178 B\n0.890977 0.180705 0.581178 B\n0.179888 0.580111 0.893427 B\n0.579079 0.892818 0.176538 B\n0.108237 0.412519 0.827996 B\n0.411579 0.824705 0.107577 B\n0.823531 0.110102 0.410688 B\n0.110102 0.823531 0.410688 B\n0.824705 0.411579 0.107577 B\n0.412519 0.108237 0.827996 B\n0.126003 0.554305 0.125831 B\n0.554305 0.126003 0.125831 B\n0.125698 0.125698 0.555175 B\n0.877721 0.437335 0.877804 B\n0.437335 0.877721 0.877804 B\n0.878140 0.878140 0.436258 B\n0.067780 0.067780 0.066463 C\n",
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"formula_full": "Tm2 Si9 B36 C1",
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{
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"created_at": "2022-09-04T14:43:56.121900Z",
"structure_string": "Na12 Mg4 C8 Br4 O24\n1.0\n0.000000 7.205674 7.205674\n7.205674 0.000000 7.205674\n7.205674 7.205674 0.000000\nNa Mg C Br O\n12 4 8 4 24\ndirect\n0.990085 0.509915 0.509915 Na\n0.259915 0.740085 0.259915 Na\n0.740085 0.259915 0.740085 Na\n0.990085 0.990085 0.509915 Na\n0.990085 0.509915 0.990085 Na\n0.259915 0.740085 0.740085 Na\n0.509915 0.990085 0.990085 Na\n0.740085 0.259915 0.259915 Na\n0.509915 0.990085 0.509915 Na\n0.259915 0.259915 0.740085 Na\n0.740085 0.740085 0.259915 Na\n0.509915 0.509915 0.990085 Na\n0.125000 0.125000 0.625000 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.625000 0.125000 Mg\n0.908900 0.908900 0.908900 C\n0.273300 0.908900 0.908900 C\n0.908900 0.273300 0.908900 C\n0.341100 0.341100 0.341100 C\n0.341100 0.341100 0.976700 C\n0.341100 0.976700 0.341100 C\n0.908900 0.908900 0.273300 C\n0.976700 0.341100 0.341100 C\n0.625000 0.625000 0.125000 Br\n0.125000 0.625000 0.625000 Br\n0.625000 0.625000 0.625000 Br\n0.625000 0.125000 0.625000 Br\n0.761317 0.275153 0.981765 O\n0.488683 0.974847 0.268235 O\n0.981765 0.761317 0.981765 O\n0.488683 0.268235 0.268235 O\n0.761317 0.981765 0.981765 O\n0.268235 0.974847 0.268235 O\n0.268235 0.268235 0.488683 O\n0.268235 0.488683 0.268235 O\n0.981765 0.981765 0.761317 O\n0.268235 0.974847 0.488683 O\n0.974847 0.268235 0.488683 O\n0.974847 0.488683 0.268235 O\n0.268235 0.488683 0.974847 O\n0.981765 0.275153 0.761317 O\n0.981765 0.981765 0.275153 O\n0.268235 0.268235 0.974847 O\n0.761317 0.981765 0.275153 O\n0.275153 0.761317 0.981765 O\n0.275153 0.981765 0.981765 O\n0.488683 0.268235 0.974847 O\n0.275153 0.981765 0.761317 O\n0.981765 0.761317 0.275153 O\n0.981765 0.275153 0.981765 O\n0.974847 0.268235 0.268235 O\n",
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"volume": 748.2622321180639,
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"formula_full": "Na12 Mg4 C8 Br4 O24",
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"spacegroup": 227
},
{
"id": "mp-1204779",
"created_at": "2022-09-04T14:41:51.922783Z",
"structure_string": "Al8 Bi28 Ru4 Br8 Cl32\n1.0\n14.763753 0.000000 0.000000\n0.000000 11.901421 0.000000\n0.000000 9.767079 15.324785\nAl Bi Ru Br Cl\n8 28 4 8 32\ndirect\n0.188685 0.469580 0.583488 Al\n0.311315 0.469580 0.083488 Al\n0.811315 0.530420 0.416512 Al\n0.688685 0.530420 0.916512 Al\n0.532660 0.802736 0.194450 Al\n0.967340 0.802736 0.694450 Al\n0.467340 0.197264 0.805550 Al\n0.032660 0.197264 0.305550 Al\n0.133891 0.104973 0.910224 Bi\n0.366109 0.104973 0.410224 Bi\n0.866109 0.895027 0.089776 Bi\n0.633891 0.895027 0.589776 Bi\n0.005018 0.830293 0.964428 Bi\n0.494982 0.830293 0.464428 Bi\n0.994982 0.169707 0.035572 Bi\n0.505018 0.169707 0.535572 Bi\n0.959871 0.151781 0.747067 Bi\n0.540129 0.151781 0.247067 Bi\n0.040129 0.848219 0.252933 Bi\n0.459871 0.848219 0.752933 Bi\n0.788206 0.012209 0.856703 Bi\n0.711794 0.012209 0.356703 Bi\n0.211794 0.987791 0.143297 Bi\n0.288206 0.987791 0.643297 Bi\n0.777470 0.222842 0.906324 Bi\n0.722530 0.222842 0.406324 Bi\n0.222530 0.777158 0.093676 Bi\n0.277470 0.777158 0.593676 Bi\n0.944200 0.367673 0.792162 Bi\n0.555800 0.367673 0.292162 Bi\n0.055800 0.632327 0.207838 Bi\n0.444200 0.632327 0.707838 Bi\n0.775303 0.315688 0.705947 Bi\n0.724697 0.315688 0.205947 Bi\n0.224697 0.684312 0.294053 Bi\n0.275303 0.684312 0.794053 Bi\n0.943281 0.081624 0.924933 Ru\n0.556719 0.081624 0.424933 Ru\n0.056719 0.918376 0.075067 Ru\n0.443281 0.918376 0.575067 Ru\n0.163783 0.917990 0.849129 Br\n0.336217 0.917990 0.349129 Br\n0.836217 0.082010 0.150871 Br\n0.663783 0.082010 0.650871 Br\n0.837492 0.688266 0.053980 Br\n0.662508 0.688266 0.553980 Br\n0.162508 0.311734 0.946020 Br\n0.337492 0.311734 0.446020 Br\n0.166501 0.445287 0.709386 Cl\n0.333499 0.445287 0.209386 Cl\n0.833499 0.554713 0.290614 Cl\n0.666501 0.554713 0.790614 Cl\n0.329433 0.520366 0.548640 Cl\n0.170567 0.520366 0.048640 Cl\n0.670567 0.479634 0.451360 Cl\n0.829433 0.479634 0.951360 Cl\n0.110660 0.639104 0.486949 Cl\n0.389340 0.639104 0.986949 Cl\n0.889340 0.360896 0.513051 Cl\n0.610660 0.360896 0.013051 Cl\n0.145519 0.291296 0.592039 Cl\n0.354481 0.291296 0.092039 Cl\n0.854481 0.708704 0.407961 Cl\n0.645519 0.708704 0.907961 Cl\n0.598358 0.725933 0.125155 Cl\n0.901642 0.725933 0.625155 Cl\n0.401642 0.274067 0.874845 Cl\n0.098358 0.274067 0.374845 Cl\n0.634588 0.856917 0.256085 Cl\n0.865412 0.856917 0.756085 Cl\n0.365412 0.143083 0.743915 Cl\n0.134588 0.143083 0.243915 Cl\n0.450308 0.974122 0.110784 Cl\n0.049692 0.974122 0.610784 Cl\n0.549692 0.025878 0.889216 Cl\n0.950308 0.025878 0.389216 Cl\n0.449707 0.647443 0.297827 Cl\n0.050293 0.647443 0.797827 Cl\n0.550293 0.352557 0.702173 Cl\n0.949707 0.352557 0.202173 Cl\n",
"nsites": 80,
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],
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"volume": 2692.7124553203257,
"volume_molar": 20.26986679018027,
"formula_full": "Al8 Bi28 Ru4 Br8 Cl32",
"formula_reduced": "Al2Bi7Ru(BrCl4)2",
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},
{
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"id": "mp-562909",
"created_at": "2022-09-04T14:39:31.904093Z",
"structure_string": "Sr12 Mn6 Co3 O27\n1.0\n4.848525 -8.397892 0.000000\n4.848525 8.397892 0.000000\n0.000000 0.000000 7.887334\nSr Mn Co O\n12 6 3 27\ndirect\n0.333451 0.309550 0.750201 Sr\n0.666549 0.976099 0.249799 Sr\n0.000000 0.357512 0.500000 Sr\n0.642488 0.642488 0.500000 Sr\n0.309550 0.333451 0.249799 Sr\n0.000000 0.327598 0.000000 Sr\n0.672402 0.672402 0.000000 Sr\n0.976099 0.666549 0.750201 Sr\n0.357512 0.000000 0.500000 Sr\n0.023901 0.690450 0.249799 Sr\n0.327598 0.000000 0.000000 Sr\n0.690450 0.023901 0.750201 Sr\n0.000000 0.000000 0.835360 Mn\n0.666667 0.333333 0.927751 Mn\n0.333333 0.666667 0.072249 Mn\n0.333333 0.666667 0.405386 Mn\n0.000000 0.000000 0.164640 Mn\n0.666667 0.333333 0.594614 Mn\n0.666667 0.333333 0.258974 Co\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.741026 Co\n0.682196 0.181527 0.455651 O\n0.835074 0.842921 0.697857 O\n0.348718 0.829648 0.240441 O\n0.317804 0.499330 0.544349 O\n0.499330 0.317804 0.455651 O\n0.000000 0.847735 0.000000 O\n0.170352 0.519070 0.240441 O\n0.182953 0.679442 0.934127 O\n0.679442 0.182953 0.065873 O\n0.829648 0.348718 0.759559 O\n0.320558 0.503512 0.934127 O\n0.164926 0.007847 0.302143 O\n0.181527 0.682196 0.544349 O\n0.818473 0.500670 0.455651 O\n0.847735 0.000000 0.000000 O\n0.152265 0.152265 0.000000 O\n0.651282 0.480930 0.759559 O\n0.496488 0.817047 0.934127 O\n0.992153 0.157079 0.302143 O\n0.007847 0.164926 0.697857 O\n0.503512 0.320558 0.065873 O\n0.480930 0.651282 0.240441 O\n0.500670 0.818473 0.544349 O\n0.842921 0.835074 0.302143 O\n0.157079 0.992153 0.697857 O\n0.519070 0.170352 0.759559 O\n0.817047 0.496488 0.065873 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O-Sr",
"density": 5.144339783438666,
"density_atomic": 0.07473105016888283,
"volume": 642.3032981809569,
"volume_molar": 8.05841848387078,
"formula_full": "Sr12 Mn6 Co3 O27",
"formula_reduced": "Sr4Mn2CoO9",
"formula_anonymous": "AB2C4D9",
"energy": -350.67785325,
"energy_per_atom": -7.305788609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.20685325,
"band_gap": 1.4417000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0002409,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.999000Z",
"spacegroup": 150
}
]
}