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{
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{
"id": "mp-1219604",
"created_at": "2022-09-04T14:47:09.269307Z",
"structure_string": "Rb1 Pr1 Ti1 Nb1 O6 F1\n1.0\n3.863143 0.000000 0.000000\n0.000000 3.901046 0.000000\n0.000000 0.000000 11.282475\nRb Pr Ti Nb O F\n1 1 1 1 6 1\ndirect\n0.500000 0.500000 0.504549 Rb\n0.500000 0.500000 0.999669 Pr\n0.000000 0.000000 0.794928 Ti\n0.000000 0.000000 0.204303 Nb\n0.000000 0.000000 0.644035 O\n0.000000 0.000000 0.364389 O\n0.500000 0.000000 0.835257 O\n0.500000 0.000000 0.163382 O\n0.000000 0.500000 0.160674 O\n0.000000 0.000000 0.996817 O\n0.000000 0.500000 0.831996 F\n",
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"formula_full": "Rb1 Pr1 Ti1 Nb1 O6 F1",
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},
{
"id": "mp-745984",
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"structure_string": "Sr4 Re8 H32 C6 N12 O42\n1.0\n0.000000 9.900504 17.482810\n3.920362 0.000000 17.482810\n3.920362 9.900504 0.000000\nSr Re H C N O\n4 8 32 6 12 42\ndirect\n0.734705 0.257506 0.468361 Sr\n0.781639 0.710572 0.515295 Sr\n0.992494 0.515295 0.710572 Sr\n0.539428 0.468361 0.257506 Sr\n0.521128 0.793096 0.501567 Re\n0.162513 0.290106 0.972742 Re\n0.277258 0.675360 0.087487 Re\n0.748433 0.065791 0.728872 Re\n0.456904 0.728872 0.065791 Re\n0.959894 0.087487 0.675360 Re\n0.574640 0.972742 0.290106 Re\n0.184209 0.501567 0.793096 Re\n0.098916 0.966051 0.916197 H\n0.320667 0.795127 0.700177 H\n0.775663 0.961480 0.292549 H\n0.117406 0.121633 0.038378 H\n0.662611 0.496258 0.507684 H\n0.775848 0.032714 0.395976 H\n0.594684 0.037029 0.594271 H\n0.080943 0.066045 0.141122 H\n0.108878 0.538110 0.169057 H\n0.655729 0.475984 0.655316 H\n0.854024 0.454538 0.474152 H\n0.742316 0.916553 0.587389 H\n0.211622 0.527417 0.132594 H\n0.957451 0.279692 0.474337 H\n0.549823 0.065970 0.929333 H\n0.333803 0.231165 0.151084 H\n0.283949 0.151084 0.231165 H\n0.454873 0.929333 0.065970 H\n0.288520 0.474337 0.279692 H\n0.128367 0.132594 0.527417 H\n0.753742 0.587389 0.916553 H\n0.217286 0.474152 0.454538 H\n0.212971 0.655316 0.475984 H\n0.183955 0.169057 0.538110 H\n0.711890 0.141122 0.066045 H\n0.774016 0.594271 0.037029 H\n0.795462 0.395976 0.032714 H\n0.333447 0.507684 0.496258 H\n0.722583 0.038378 0.121633 H\n0.970308 0.292549 0.961480 H\n0.184030 0.700177 0.795127 H\n0.018835 0.916197 0.966051 H\n0.921912 0.236174 0.100425 C\n0.149575 0.508512 0.328088 C\n0.526605 0.973395 0.973395 C\n0.013826 0.328088 0.508512 C\n0.741488 0.100425 0.236174 C\n0.276605 0.723395 0.723395 C\n0.226782 0.838689 0.784584 N\n0.763547 0.027705 0.316220 N\n0.059348 0.122979 0.081486 N\n0.168514 0.513813 0.190652 N\n0.933780 0.357472 0.486453 N\n0.465416 0.100056 0.023218 N\n0.411311 0.023218 0.100056 N\n0.222295 0.486453 0.357472 N\n0.127021 0.190652 0.513813 N\n0.736187 0.081486 0.122979 N\n0.892528 0.316220 0.027705 N\n0.149944 0.784584 0.838689 N\n0.828872 0.259983 0.178046 O\n0.991990 0.679034 0.036071 O\n0.513974 0.701144 0.521357 O\n0.646579 0.868210 0.385714 O\n0.360075 0.286361 0.740125 O\n0.065739 0.289600 0.072368 O\n0.658746 0.698653 0.522865 O\n0.407108 0.060086 0.803993 O\n0.071926 0.429925 0.153748 O\n0.721655 0.406790 0.527576 O\n0.722424 0.906021 0.528345 O\n0.096252 0.905599 0.178074 O\n0.446007 0.521187 0.842892 O\n0.727135 0.130264 0.591254 O\n0.177632 0.677707 0.184261 O\n0.509875 0.636561 0.889925 O\n0.864286 0.150503 0.603421 O\n0.728643 0.986475 0.736026 O\n0.213929 0.957094 0.258010 O\n0.071954 0.516901 0.421128 O\n0.690151 0.809849 0.809849 O\n0.990017 0.421128 0.516901 O\n0.570966 0.258010 0.957094 O\n0.548856 0.736026 0.986475 O\n0.381790 0.603421 0.150503 O\n0.963639 0.889925 0.636561 O\n0.960400 0.184261 0.677707 O\n0.551347 0.591254 0.130264 O\n0.189914 0.842892 0.521187 O\n0.820075 0.178074 0.905599 O\n0.843210 0.528345 0.906021 O\n0.343979 0.527576 0.406790 O\n0.344401 0.153748 0.429925 O\n0.728813 0.803993 0.060086 O\n0.119736 0.522865 0.698653 O\n0.572293 0.072368 0.289600 O\n0.613439 0.740125 0.286361 O\n0.099497 0.385714 0.868210 O\n0.263525 0.521357 0.701144 O\n0.292906 0.036071 0.679034 O\n0.733099 0.178046 0.259983 O\n0.440151 0.559849 0.559849 O\n",
"nsites": 104,
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"elements": [
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"Re",
"H",
"C",
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],
"chemical_system": "C-H-N-O-Re-Sr",
"density": 3.407007505780858,
"density_atomic": 0.07663173022621714,
"volume": 1357.140178004485,
"volume_molar": 7.858547291340832,
"formula_full": "Sr4 Re8 H32 C6 N12 O42",
"formula_reduced": "Sr2Re4H16C3(N2O7)3",
"formula_anonymous": "A2B3C4D6E16F21",
"energy": -738.9951773500001,
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"updated_at": "2021-11-28T01:37:25.296000Z",
"spacegroup": 43
},
{
"id": "mp-760317",
"created_at": "2022-09-04T14:47:10.812233Z",
"structure_string": "Li3 V3 Cr3 P6 O24 F6\n1.0\n5.163064 0.000000 0.000000\n-2.032744 7.043418 0.000000\n-0.902910 -0.804103 14.606046\nLi V Cr P O F\n3 3 3 6 24 6\ndirect\n0.069538 0.327430 0.145997 Li\n0.401225 0.658175 0.478149 Li\n0.932327 0.674120 0.853026 Li\n0.999756 0.000033 0.999770 V\n0.333423 0.328113 0.334855 V\n0.666063 0.666651 0.666374 V\n0.004656 0.003156 0.500574 Cr\n0.326987 0.329044 0.832068 Cr\n0.671627 0.669875 0.167039 Cr\n0.270401 0.945745 0.706683 P\n0.062141 0.387067 0.626637 P\n0.400207 0.716669 0.962902 P\n0.599055 0.282841 0.036982 P\n0.932701 0.614237 0.371167 P\n0.729892 0.051385 0.294266 P\n0.092436 0.776629 0.440016 O\n0.233024 0.867431 0.954136 O\n0.251973 0.995615 0.607020 O\n0.079212 0.336929 0.726430 O\n0.106602 0.467780 0.381935 O\n0.239481 0.557600 0.892832 O\n0.011363 0.163211 0.261913 O\n0.449560 0.802364 0.713240 O\n0.343337 0.496522 0.593668 O\n0.404032 0.655727 0.061035 O\n0.583789 0.889222 0.225882 O\n0.690644 0.807485 0.932355 O\n0.308967 0.192431 0.068019 O\n0.415656 0.111789 0.773522 O\n0.594194 0.343303 0.938964 O\n0.642961 0.526076 0.402131 O\n0.556769 0.199806 0.289234 O\n0.989527 0.836734 0.740088 O\n0.759979 0.442348 0.107165 O\n0.883761 0.531123 0.620597 O\n0.928521 0.665922 0.271654 O\n0.746015 0.993206 0.392650 O\n0.767325 0.132933 0.046371 O\n0.917280 0.221340 0.559865 O\n0.035489 0.154025 0.894549 F\n0.369893 0.486297 0.224873 F\n0.298083 0.177132 0.440263 F\n0.700742 0.821524 0.557180 F\n0.630148 0.511508 0.775956 F\n0.962816 0.845903 0.105476 F\n",
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"formula_full": "Li3 V3 Cr3 P6 O24 F6",
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{
"id": "mp-24646",
"created_at": "2022-09-04T14:46:13.976989Z",
"structure_string": "Na2 Al2 B2 P4 H6 O20\n1.0\n4.040257 5.283060 0.000000\n-4.040257 5.283060 0.000000\n0.000000 4.135246 8.120551\nNa Al B P H O\n2 2 2 4 6 20\ndirect\n0.130117 0.869883 0.750000 Na\n0.869883 0.130117 0.250000 Na\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.533744 0.466256 0.750000 B\n0.466256 0.533744 0.250000 B\n0.708079 0.838543 0.681130 P\n0.161457 0.291921 0.818870 P\n0.291921 0.161457 0.318870 P\n0.838543 0.708079 0.181130 P\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.679873 0.313822 0.567039 H\n0.686178 0.320127 0.932961 H\n0.313822 0.679873 0.067039 H\n0.320127 0.686178 0.432961 H\n0.036111 0.634745 0.044721 O\n0.365255 0.963889 0.455279 O\n0.430476 0.704018 0.098705 O\n0.295982 0.569524 0.401295 O\n0.569524 0.295982 0.901295 O\n0.704018 0.430476 0.598705 O\n0.529696 0.684137 0.757347 O\n0.315863 0.470304 0.742653 O\n0.470304 0.315863 0.242653 O\n0.684137 0.529696 0.257347 O\n0.721938 0.916156 0.815552 O\n0.083844 0.278062 0.684448 O\n0.278062 0.083844 0.184448 O\n0.916156 0.721938 0.315552 O\n0.930599 0.713364 0.608497 O\n0.286636 0.069401 0.891503 O\n0.069401 0.286636 0.391503 O\n0.713364 0.930599 0.108497 O\n0.634745 0.036111 0.544721 O\n0.963889 0.365255 0.955279 O\n",
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],
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"formula_full": "Na2 Al2 B2 P4 H6 O20",
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"spacegroup": 15
},
{
"id": "mp-776752",
"created_at": "2022-09-04T14:46:09.350475Z",
"structure_string": "Li4 Mn2 Fe3 Sb1 P6 O24\n1.0\n8.457093 0.000000 0.000000\n3.649777 7.730493 0.000000\n3.620139 2.366572 7.389405\nLi Mn Fe Sb P O\n4 2 3 1 6 24\ndirect\n0.749173 0.142655 0.355944 Li\n0.283734 0.840748 0.647376 Li\n0.643167 0.280092 0.840321 Li\n0.841886 0.644380 0.287591 Li\n0.013857 0.001243 0.996634 Mn\n0.485210 0.506841 0.500187 Mn\n0.148381 0.150698 0.146337 Fe\n0.347781 0.348439 0.346538 Fe\n0.660268 0.659524 0.662638 Fe\n0.841310 0.834963 0.842510 Sb\n0.071781 0.747108 0.430715 P\n0.430681 0.072980 0.747940 P\n0.746202 0.431705 0.070086 P\n0.250454 0.542557 0.949853 P\n0.551098 0.949876 0.251708 P\n0.941223 0.247660 0.544055 P\n0.108837 0.308603 0.487752 O\n0.323673 0.499131 0.104374 O\n0.068003 0.904848 0.251892 O\n0.534259 0.102264 0.314973 O\n0.067817 0.805637 0.581564 O\n0.254036 0.590131 0.407819 O\n0.244593 0.087986 0.893394 O\n0.426173 0.249506 0.581735 O\n0.171288 0.398568 0.985213 O\n0.593910 0.409085 0.257100 O\n0.103810 0.742126 0.927643 O\n0.393766 0.997961 0.183484 O\n0.581138 0.062980 0.814419 O\n0.890673 0.241256 0.087914 O\n0.404020 0.563026 0.761771 O\n0.810746 0.580280 0.062214 O\n0.562619 0.763065 0.408326 O\n0.747905 0.917755 0.103291 O\n0.756628 0.406282 0.568081 O\n0.953845 0.175929 0.402501 O\n0.477771 0.904191 0.691698 O\n0.927916 0.100805 0.740909 O\n0.687537 0.477171 0.904389 O\n0.902829 0.686944 0.480110 O\n",
"nsites": 40,
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"volume_molar": 7.2732527332385555,
"formula_full": "Li4 Mn2 Fe3 Sb1 P6 O24",
"formula_reduced": "Li4Mn2Fe3Sb(PO4)6",
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},
{
"id": "mp-695698",
"created_at": "2022-09-04T14:47:09.094403Z",
"structure_string": "Ca4 Ti2 Al2 Si4 O18 F2\n1.0\n5.444996 0.000000 0.000000\n-1.785143 6.862959 0.000000\n-0.746933 -3.251884 9.869869\nCa Ti Al Si O F\n4 2 2 4 18 2\ndirect\n0.997717 0.583665 0.835066 Ca\n0.503808 0.084249 0.332291 Ca\n0.002283 0.416335 0.164934 Ca\n0.496192 0.915751 0.667709 Ca\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.027260 0.093321 0.847746 Si\n0.523544 0.590345 0.335307 Si\n0.972740 0.906679 0.152254 Si\n0.476456 0.409655 0.664693 Si\n0.251143 0.021420 0.117058 O\n0.145620 0.334960 0.947588 O\n0.745805 0.536758 0.627788 O\n0.440870 0.591271 0.180669 O\n0.239109 0.961741 0.851782 O\n0.627828 0.826381 0.440999 O\n0.760891 0.038259 0.148218 O\n0.559130 0.408729 0.819331 O\n0.892774 0.215792 0.466690 O\n0.944350 0.095434 0.692185 O\n0.733337 0.458794 0.339645 O\n0.854380 0.665040 0.052412 O\n0.266663 0.541206 0.660355 O\n0.055650 0.904566 0.307815 O\n0.748857 0.978580 0.882942 O\n0.107226 0.784208 0.533310 O\n0.372172 0.173619 0.559001 O\n0.254195 0.463242 0.372212 O\n0.399682 0.715146 0.964211 F\n0.600318 0.284854 0.035789 F\n",
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"formula_full": "Ca4 Ti2 Al2 Si4 O18 F2",
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},
{
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"total_magnetization": 20.0041866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.501000Z",
"spacegroup": 1
}
]
}