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{
"id": "mp-1221057",
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"structure_string": "Na2 Eu2 Ti2 Nb2 O12 F2\n1.0\n-3.607038 3.778396 5.179973\n3.607038 -3.778396 5.179973\n3.607038 3.778396 -5.179973\nNa Eu Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.424104 0.174104 0.250000 O\n0.816787 0.566787 0.250000 O\n0.436172 0.580868 0.264453 O\n0.816415 0.171719 0.235547 O\n0.436172 0.171719 0.855304 O\n0.816415 0.580868 0.644696 O\n0.575896 0.825896 0.750000 O\n0.183213 0.433213 0.750000 O\n0.563828 0.419132 0.735547 O\n0.183585 0.828281 0.764453 O\n0.563828 0.828281 0.144696 O\n0.183585 0.419132 0.355304 O\n0.123243 0.873243 0.250000 F\n0.876757 0.126757 0.750000 F\n",
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{
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{
"id": "mp-1221114",
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"structure_string": "Na2 Ce2 Ti2 Nb2 O12 F2\n1.0\n-3.625022 3.805975 5.183926\n3.625022 -3.805975 5.183926\n3.625022 3.805975 -5.183926\nNa Ce Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.921619 0.171619 0.750000 O\n0.315965 0.565965 0.750000 O\n0.936853 0.583675 0.765743 O\n0.317932 0.171110 0.734257 O\n0.936853 0.171110 0.353178 O\n0.317932 0.583675 0.146822 O\n0.078381 0.828381 0.250000 O\n0.684035 0.434035 0.250000 O\n0.063147 0.416325 0.234257 O\n0.682068 0.828890 0.265743 O\n0.063147 0.828890 0.646822 O\n0.682068 0.416325 0.853178 O\n0.620345 0.870345 0.750000 F\n0.379655 0.129655 0.250000 F\n",
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"formula_full": "Na2 Ce2 Ti2 Nb2 O12 F2",
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{
"id": "mp-738707",
"created_at": "2022-09-04T14:44:59.127454Z",
"structure_string": "Si4 P4 H72 C24 I4 N4 Cl4\n1.0\n-5.084599 7.720018 9.505586\n5.084599 -7.720018 9.505586\n5.084599 7.720018 -9.505586\nSi P H C I N Cl\n4 4 72 24 4 4 4\ndirect\n0.418890 0.270319 0.505825 Si\n0.581110 0.086935 0.851429 Si\n0.764494 0.770319 0.351429 Si\n0.235506 0.586935 0.005825 Si\n0.286578 0.412454 0.410333 P\n0.713422 0.123755 0.125876 P\n0.002121 0.912454 0.625876 P\n0.997879 0.623755 0.910333 P\n0.092869 0.289681 0.242105 H\n0.907131 0.149236 0.196812 H\n0.047576 0.789681 0.696812 H\n0.952424 0.649236 0.742105 H\n0.166744 0.160362 0.209715 H\n0.833256 0.042971 0.993619 H\n0.950648 0.660362 0.493619 H\n0.049352 0.542971 0.709715 H\n0.134965 0.282165 0.378804 H\n0.865035 0.243839 0.147200 H\n0.903361 0.782165 0.647200 H\n0.096639 0.743839 0.878804 H\n0.235080 0.451981 0.251079 H\n0.764920 0.015999 0.216901 H\n0.200902 0.951981 0.716901 H\n0.799098 0.515999 0.751079 H\n0.382809 0.484620 0.334437 H\n0.617191 0.951628 0.101811 H\n0.150183 0.984620 0.601811 H\n0.849817 0.451628 0.834437 H\n0.291918 0.297320 0.169622 H\n0.708082 0.877704 0.005402 H\n0.127698 0.797320 0.505402 H\n0.872302 0.377704 0.669622 H\n0.467825 0.100468 0.278957 H\n0.532175 0.811132 0.632643 H\n0.821511 0.600468 0.132643 H\n0.178489 0.311132 0.778957 H\n0.590111 0.220312 0.461954 H\n0.409889 0.871843 0.630202 H\n0.758358 0.720312 0.130202 H\n0.241642 0.371843 0.961954 H\n0.503733 0.063642 0.389891 H\n0.496267 0.886158 0.559909 H\n0.673751 0.563642 0.059909 H\n0.326249 0.386158 0.889891 H\n0.528995 0.326832 0.740095 H\n0.471005 0.211100 0.797837 H\n0.586737 0.826832 0.297837 H\n0.413263 0.711100 0.240095 H\n0.573667 0.476088 0.772778 H\n0.426333 0.199111 0.902420 H\n0.703310 0.976088 0.402420 H\n0.296690 0.699111 0.272778 H\n0.449126 0.453476 0.786873 H\n0.550874 0.337747 0.004350 H\n0.666603 0.953476 0.504350 H\n0.333397 0.837747 0.286873 H\n0.190996 0.599585 0.505857 H\n0.809004 0.314861 0.408589 H\n0.093729 0.099585 0.908589 H\n0.906271 0.814861 0.005857 H\n0.250203 0.589943 0.640036 H\n0.749797 0.389833 0.339740 H\n0.949908 0.089943 0.839740 H\n0.050092 0.889833 0.140036 H\n0.338019 0.681747 0.632731 H\n0.661981 0.294712 0.343728 H\n0.049016 0.181747 0.843728 H\n0.950984 0.794712 0.132731 H\n0.307248 0.063416 0.428925 H\n0.692752 0.121677 0.756168 H\n0.634491 0.563416 0.256168 H\n0.365509 0.621677 0.928925 H\n0.238697 0.203517 0.497505 H\n0.761303 0.258808 0.964820 H\n0.706011 0.703517 0.464820 H\n0.293989 0.758808 0.997505 H\n0.232753 0.077317 0.304181 H\n0.767247 0.071428 0.844563 H\n0.773136 0.577317 0.344563 H\n0.226864 0.571428 0.804181 H\n0.157797 0.271470 0.299599 C\n0.842203 0.141802 0.113674 C\n0.971871 0.771470 0.613674 C\n0.028129 0.641802 0.799599 C\n0.300233 0.411745 0.278151 C\n0.699767 0.977918 0.111512 C\n0.133594 0.911745 0.611512 C\n0.866406 0.477918 0.778151 C\n0.503345 0.152470 0.398596 C\n0.496655 0.895250 0.649125 C\n0.753875 0.652470 0.149125 C\n0.246125 0.395250 0.898596 C\n0.499912 0.393321 0.721803 C\n0.500088 0.221890 0.893408 C\n0.671518 0.893321 0.393408 C\n0.328482 0.721890 0.221803 C\n0.264433 0.588083 0.561624 C\n0.735567 0.297191 0.323650 C\n0.026459 0.088083 0.823650 C\n0.973541 0.797191 0.061624 C\n0.286135 0.143032 0.426967 C\n0.713865 0.140832 0.856898 C\n0.716065 0.643032 0.356898 C\n0.283935 0.640832 0.926967 C\n0.559121 0.549858 0.597663 I\n0.440879 0.038542 0.990737 I\n0.952195 0.049858 0.490737 I\n0.047805 0.538542 0.097663 I\n0.394111 0.386072 0.482448 N\n0.605889 0.088337 0.991961 N\n0.903624 0.886072 0.491961 N\n0.096376 0.588337 0.982448 N\n0.752578 0.733080 0.728760 Cl\n0.247422 0.976182 0.980502 Cl\n0.004320 0.233080 0.480502 Cl\n0.995680 0.476182 0.228760 Cl\n",
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"formula_full": "Si4 P4 H72 C24 I4 N4 Cl4",
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"spacegroup": 45
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{
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"structure_string": "Na2 Li2 Mn2 P2 C2 O14\n1.0\n0.173352 0.000168 5.305916\n-0.000131 6.374331 0.000209\n-8.900867 0.000184 0.072461\nNa Li Mn P C O\n2 2 2 2 2 14\ndirect\n0.226892 0.470464 0.761387 Na\n0.773139 0.970453 0.238592 Na\n0.232133 0.940648 0.813367 Li\n0.767844 0.440632 0.186607 Li\n0.774193 0.768682 0.644707 Mn\n0.225661 0.268806 0.355298 Mn\n0.703801 0.266831 0.564107 P\n0.296175 0.766866 0.435858 P\n0.721172 0.734587 0.931218 C\n0.278835 0.234579 0.068851 C\n0.263986 0.200466 0.929248 O\n0.929885 0.758249 0.852002 O\n0.514869 0.746660 0.851141 O\n0.785562 0.074277 0.659551 O\n0.788385 0.459134 0.659346 O\n0.180104 0.768892 0.592767 O\n0.407279 0.270898 0.547003 O\n0.592684 0.770925 0.452950 O\n0.819885 0.268904 0.407243 O\n0.211630 0.959211 0.340648 O\n0.214418 0.574349 0.340423 O\n0.485197 0.246637 0.148937 O\n0.070158 0.258280 0.147976 O\n0.736102 0.700554 0.070770 O\n",
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"formula_full": "Na2 Li2 Mn2 P2 C2 O14",
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},
{
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"structure_string": "K2 Li2 Mn2 P2 C2 O14\n1.0\n0.141714 0.000243 5.394190\n0.000908 6.317385 0.000260\n-9.992684 -0.001432 -0.021475\nK Li Mn P C O\n2 2 2 2 2 14\ndirect\n0.234752 0.424288 0.757125 K\n0.765265 0.924329 0.242881 K\n0.230035 0.913996 0.883761 Li\n0.770071 0.413965 0.116257 Li\n0.773746 0.783020 0.637818 Mn\n0.225635 0.282796 0.362230 Mn\n0.706231 0.277602 0.558443 P\n0.293704 0.777505 0.441565 P\n0.733750 0.733915 0.902810 C\n0.266372 0.233857 0.097202 C\n0.229091 0.177191 0.976115 O\n0.927946 0.768677 0.825935 O\n0.519208 0.758443 0.845108 O\n0.767093 0.088616 0.654530 O\n0.763083 0.472375 0.650950 O\n0.148052 0.773472 0.570016 O\n0.419775 0.278542 0.526551 O\n0.580240 0.778649 0.473398 O\n0.851964 0.273373 0.430003 O\n0.236959 0.972251 0.348967 O\n0.233127 0.588456 0.345502 O\n0.480868 0.258376 0.154894 O\n0.072040 0.268409 0.174072 O\n0.770991 0.677081 0.023847 O\n",
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},
{
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"structure_string": "Ba4 H8 C4 S4 N4 Cl4 O4\n1.0\n4.820108 0.000000 0.000000\n0.000000 5.917678 0.000000\n0.000000 0.000000 20.418475\nBa H C S N Cl O\n4 8 4 4 4 4 4\ndirect\n0.250000 0.761826 0.082592 Ba\n0.250000 0.261826 0.417408 Ba\n0.750000 0.238174 0.917408 Ba\n0.750000 0.738174 0.582592 Ba\n0.087654 0.888449 0.243255 H\n0.412346 0.388449 0.256745 H\n0.587654 0.111551 0.756745 H\n0.912346 0.611551 0.743255 H\n0.912346 0.111551 0.756745 H\n0.587654 0.611551 0.743255 H\n0.412346 0.888449 0.243255 H\n0.087654 0.388449 0.256745 H\n0.750000 0.194643 0.144388 C\n0.750000 0.694643 0.355612 C\n0.250000 0.805357 0.855612 C\n0.250000 0.305357 0.644388 C\n0.750000 0.458387 0.168838 S\n0.750000 0.958387 0.331162 S\n0.250000 0.541613 0.831162 S\n0.250000 0.041613 0.668838 S\n0.750000 0.003318 0.127513 N\n0.750000 0.503318 0.372487 N\n0.250000 0.996682 0.872487 N\n0.250000 0.496682 0.627513 N\n0.250000 0.262087 0.021084 Cl\n0.250000 0.762087 0.478916 Cl\n0.750000 0.737913 0.978916 Cl\n0.750000 0.237913 0.521084 Cl\n0.250000 0.853610 0.215960 O\n0.250000 0.353610 0.284040 O\n0.750000 0.146390 0.784040 O\n0.750000 0.646390 0.715960 O\n",
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"volume_molar": 10.960549457254185,
"formula_full": "Ba4 H8 C4 S4 N4 Cl4 O4",
"formula_reduced": "BaH2CSNClO",
"formula_anonymous": "ABCDEFG2",
"energy": -191.73275138,
"energy_per_atom": -5.991648480625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.07275138,
"band_gap": 4.8714,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007038,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.532000Z",
"spacegroup": 62
}
]
}