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{
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{
"id": "mp-1003923",
"created_at": "2022-09-04T14:46:15.614520Z",
"structure_string": "Ca4 Mn16 O32\n1.0\n-6.265685 0.000000 0.000000\n-0.101817 -10.379407 0.000000\n0.482232 3.330011 10.115217\nCa Mn O\n4 16 32\ndirect\n0.731753 0.433838 0.542903 Ca\n0.248099 0.911975 0.556879 Ca\n0.205044 0.446530 0.037641 Ca\n0.769378 0.920311 0.059237 Ca\n0.742183 0.003923 0.749584 Mn\n0.256312 0.493466 0.750494 Mn\n0.259458 0.004184 0.253720 Mn\n0.730754 0.502162 0.236729 Mn\n0.715016 0.249744 0.986036 Mn\n0.287145 0.749959 0.009832 Mn\n0.229336 0.239528 0.487056 Mn\n0.771938 0.760878 0.507579 Mn\n0.484557 0.237931 0.736928 Mn\n0.020780 0.752626 0.763560 Mn\n0.977455 0.242638 0.239143 Mn\n0.531329 0.761511 0.265065 Mn\n0.980348 0.236817 0.732909 Mn\n0.519283 0.754648 0.766510 Mn\n0.472528 0.244875 0.232967 Mn\n0.025898 0.759558 0.268235 Mn\n0.522973 0.121808 0.851049 O\n0.106616 0.608203 0.898414 O\n0.048668 0.104908 0.365661 O\n0.572660 0.639269 0.373849 O\n0.934106 0.141984 0.864211 O\n0.523601 0.679276 0.907703 O\n0.450611 0.144376 0.364663 O\n0.010538 0.685884 0.409699 O\n0.721127 0.131485 0.648184 O\n0.270764 0.642071 0.678140 O\n0.226810 0.127274 0.151990 O\n0.771654 0.657467 0.172928 O\n0.685446 0.349732 0.861878 O\n0.224538 0.854184 0.894909 O\n0.183918 0.345631 0.370797 O\n0.731983 0.868376 0.391146 O\n0.012408 0.337138 0.608967 O\n0.548849 0.860208 0.638889 O\n0.490748 0.343355 0.103574 O\n0.067255 0.859473 0.140732 O\n0.443010 0.360477 0.624129 O\n0.947745 0.893452 0.641891 O\n0.911864 0.378148 0.110260 O\n0.478112 0.882198 0.151753 O\n0.266129 0.134924 0.613186 O\n0.800161 0.652496 0.632316 O\n0.754286 0.144030 0.110063 O\n0.318395 0.652309 0.143509 O\n0.239163 0.340938 0.824725 O\n0.769011 0.872798 0.845921 O\n0.721752 0.360185 0.323752 O\n0.286570 0.868823 0.348124 O\n",
"nsites": 52,
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"elements": [
"Ca",
"Mn",
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],
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"density": 3.9158767307388254,
"density_atomic": 0.07904729995573631,
"volume": 657.833980782622,
"volume_molar": 7.618401594200162,
"formula_full": "Ca4 Mn16 O32",
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"formula_anonymous": "AB4C8",
"energy": -422.7141791100001,
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"updated_at": "2021-11-28T01:37:29.050000Z",
"spacegroup": 1
},
{
"id": "mp-697817",
"created_at": "2022-09-04T14:46:15.906289Z",
"structure_string": "Na4 Sr12 Zn2 Fe12 F68\n1.0\n9.953250 0.000000 0.000000\n3.607737 9.289493 0.000000\n2.583640 1.726975 14.912672\nNa Sr Zn Fe F\n4 12 2 12 68\ndirect\n0.436161 0.863769 0.852254 Na\n0.490275 0.517769 0.998683 Na\n0.506245 0.490339 0.499298 Na\n0.262558 0.233246 0.470431 Na\n0.003469 0.995278 0.994981 Sr\n0.751050 0.734950 0.551114 Sr\n0.458497 0.846455 0.348957 Sr\n0.734172 0.747016 0.051091 Sr\n0.840365 0.457803 0.848121 Sr\n0.852390 0.452385 0.347567 Sr\n0.159199 0.538023 0.647514 Sr\n0.153299 0.544809 0.152472 Sr\n0.265498 0.251020 0.946784 Sr\n0.543101 0.148024 0.656790 Sr\n0.003581 0.000355 0.500700 Sr\n0.538116 0.160572 0.152581 Sr\n0.515196 0.484762 0.749785 Zn\n0.488606 0.512565 0.250334 Zn\n0.834418 0.829140 0.770614 Fe\n0.834029 0.848158 0.268397 Fe\n0.366175 0.845913 0.604373 Fe\n0.347884 0.865741 0.093070 Fe\n0.149439 0.637497 0.896942 Fe\n0.137955 0.654779 0.403410 Fe\n0.868646 0.344021 0.592485 Fe\n0.849784 0.361475 0.102297 Fe\n0.655400 0.132874 0.904853 Fe\n0.631089 0.151911 0.399064 Fe\n0.168145 0.159815 0.731493 Fe\n0.157760 0.165255 0.231136 Fe\n0.877217 0.919531 0.652539 F\n0.751619 0.993478 0.480008 F\n0.993692 0.743810 0.986044 F\n0.633724 0.905600 0.749260 F\n0.253774 0.003027 0.993019 F\n0.922726 0.897924 0.152106 F\n0.515630 0.936714 0.594417 F\n0.264707 0.956922 0.707206 F\n0.778837 0.722946 0.883520 F\n0.474039 0.974376 0.090222 F\n0.656594 0.881958 0.213328 F\n0.869876 0.654948 0.713088 F\n0.193168 0.991595 0.173686 F\n0.733620 0.768400 0.377884 F\n0.234251 0.781095 0.893376 F\n0.491513 0.736782 0.507334 F\n0.906441 0.650043 0.235832 F\n0.486626 0.690614 0.685996 F\n0.221348 0.757611 0.612279 F\n0.236428 0.788651 0.409285 F\n0.969664 0.478367 0.587475 F\n0.443946 0.737124 0.196918 F\n0.496064 0.748046 0.008612 F\n0.575152 0.540726 0.851648 F\n0.043300 0.738539 0.792041 F\n0.943702 0.506170 0.095251 F\n0.999937 0.817493 0.331293 F\n0.222991 0.758520 0.089022 F\n0.743381 0.494798 0.509650 F\n0.560944 0.570246 0.350633 F\n0.008438 0.738299 0.512432 F\n0.744604 0.428743 0.699527 F\n0.258347 0.509930 0.993322 F\n0.300644 0.515536 0.810571 F\n0.703899 0.480050 0.192736 F\n0.737453 0.492640 0.009723 F\n0.260492 0.583471 0.292134 F\n0.997360 0.263081 0.487044 F\n0.440710 0.427435 0.650462 F\n0.261419 0.509695 0.484928 F\n0.786325 0.232374 0.910959 F\n0.003840 0.185698 0.666294 F\n0.060877 0.487069 0.905615 F\n0.953647 0.251204 0.204947 F\n0.430322 0.442383 0.147881 F\n0.506649 0.260077 0.986999 F\n0.577428 0.255133 0.795269 F\n0.019754 0.541372 0.404260 F\n0.760494 0.218806 0.590462 F\n0.769383 0.247978 0.393833 F\n0.521447 0.302011 0.306515 F\n0.078009 0.361982 0.757559 F\n0.510343 0.255523 0.496814 F\n0.751137 0.227780 0.108132 F\n0.270089 0.239843 0.625086 F\n0.814275 0.994571 0.832742 F\n0.116626 0.350398 0.275956 F\n0.334740 0.143416 0.790359 F\n0.521333 0.035298 0.909688 F\n0.240700 0.260777 0.119361 F\n0.741223 0.051262 0.292605 F\n0.491719 0.055334 0.405072 F\n0.079297 0.109077 0.846756 F\n0.737648 0.001277 0.012470 F\n0.356339 0.084845 0.259984 F\n0.002690 0.251399 0.015659 F\n0.255389 0.997089 0.518779 F\n0.097500 0.085373 0.346502 F\n",
"nsites": 98,
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"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Na-Sr-Zn",
"density": 3.897432198584582,
"density_atomic": 0.07107447911326993,
"volume": 1378.8352897222,
"volume_molar": 8.473000203635173,
"formula_full": "Na4 Sr12 Zn2 Fe12 F68",
"formula_reduced": "Na2Sr6ZnFe6F34",
"formula_anonymous": "AB2C6D6E34",
"energy": -579.99139883,
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"updated_at": "2021-11-28T01:37:29.124000Z",
"spacegroup": 1
},
{
"id": "mp-1287593",
"created_at": "2022-09-04T14:46:15.642184Z",
"structure_string": "Sr6 Nb2 Co2 O14\n1.0\n4.000696 -0.000469 0.003888\n2.010377 -1.982442 10.685426\n0.000890 -7.935284 -0.001217\nSr Nb Co O\n6 2 2 14\ndirect\n0.306322 0.383186 0.152677 Sr\n0.310186 0.381088 0.656384 Sr\n0.684000 0.636588 0.833494 Sr\n0.683767 0.636718 0.348223 Sr\n0.523942 0.960102 0.756181 Sr\n0.523475 0.960277 0.263819 Sr\n0.904540 0.193438 0.951953 Nb\n0.902602 0.196780 0.450653 Nb\n0.117834 0.783984 0.053758 Co\n0.108971 0.786485 0.553357 Co\n0.990072 0.014234 0.996365 O\n0.991732 0.017552 0.495598 O\n0.175675 0.608375 0.097449 O\n0.199818 0.600668 0.600227 O\n0.801027 0.392199 0.904313 O\n0.801139 0.393622 0.399102 O\n0.588157 0.810459 0.047400 O\n0.599399 0.806949 0.548283 O\n0.100692 0.805789 0.791375 O\n0.100659 0.805581 0.305801 O\n0.396766 0.205116 0.949245 O\n0.396171 0.207548 0.447614 O\n0.896866 0.206120 0.198220 O\n0.896188 0.207138 0.698510 O\n",
"nsites": 24,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Nb-O-Sr",
"density": 5.157221493656747,
"density_atomic": 0.07076009834192569,
"volume": 339.17420357483996,
"volume_molar": 8.510644983702424,
"formula_full": "Sr6 Nb2 Co2 O14",
"formula_reduced": "Sr3NbCoO7",
"formula_anonymous": "ABC3D7",
"energy": -181.52793237,
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{
"id": "mp-1227719",
"created_at": "2022-09-04T14:46:16.048486Z",
"structure_string": "Ca8 Al6 Cr2 Si2 B2 O28\n1.0\n-0.008612 -0.044930 5.058387\n7.731755 7.759404 -0.082144\n-7.648752 7.675475 -0.055174\nCa Al Cr Si B O\n8 6 2 2 2 28\ndirect\n0.499838 0.237468 0.907579 Ca\n0.499968 0.737446 0.407594 Ca\n0.493089 0.421117 0.262281 Ca\n0.493058 0.921090 0.762323 Ca\n0.516559 0.736146 0.084488 Ca\n0.516514 0.236111 0.584486 Ca\n0.476591 0.596729 0.760467 Ca\n0.476649 0.096686 0.260446 Ca\n0.998893 0.502525 0.008695 Al\n0.998831 0.002530 0.508746 Al\n0.997724 0.507133 0.491225 Al\n0.997614 0.007087 0.991317 Al\n0.958798 0.751694 0.893481 Al\n0.958840 0.251703 0.393483 Al\n0.038309 0.887298 0.249093 Cr\n0.038407 0.387377 0.748924 Cr\n0.945348 0.251053 0.104957 Si\n0.945370 0.751029 0.604962 Si\n0.056464 0.603935 0.249664 B\n0.056367 0.103936 0.749712 B\n0.180983 0.736499 0.241526 O\n0.180738 0.236499 0.741616 O\n0.815174 0.253029 0.243254 O\n0.815203 0.753017 0.743251 O\n0.806176 0.367741 0.034244 O\n0.806186 0.867711 0.534261 O\n0.195639 0.554093 0.365123 O\n0.195535 0.054041 0.865211 O\n0.796458 0.621411 0.956799 O\n0.796424 0.121409 0.456773 O\n0.197218 0.472806 0.624594 O\n0.196874 0.972647 0.124656 O\n0.204856 0.459759 0.881776 O\n0.204893 0.959843 0.381825 O\n0.801517 0.877145 0.961568 O\n0.801562 0.377152 0.461594 O\n0.185978 0.542286 0.141618 O\n0.185937 0.042278 0.641655 O\n0.798925 0.130704 0.039834 O\n0.798943 0.630688 0.539824 O\n0.264197 0.249792 0.103832 O\n0.264216 0.749802 0.603833 O\n0.774900 0.601925 0.252128 O\n0.774884 0.101931 0.752120 O\n0.299850 0.750913 0.891209 O\n0.299852 0.250910 0.391210 O\n0.696815 0.387009 0.750408 O\n0.696836 0.886869 0.250334 O\n",
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"elements": [
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"volume": 600.3543307183264,
"volume_molar": 7.532121428044487,
"formula_full": "Ca8 Al6 Cr2 Si2 B2 O28",
"formula_reduced": "Ca4Al3CrSiBO14",
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"energy": -375.35917199,
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"updated_at": "2021-11-28T01:37:28.356000Z",
"spacegroup": 1
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{
"id": "mp-1233747",
"created_at": "2022-09-04T14:46:16.031422Z",
"structure_string": "Mg1 V5 Mo5 O25\n1.0\n18.125465 -0.153380 -7.686030\n3.667417 3.949350 -1.535193\n0.519291 -0.032286 6.447360\nMg V Mo O\n1 5 5 25\ndirect\n0.909969 0.086624 0.294414 Mg\n0.036932 0.166164 0.602616 V\n0.221457 0.197911 0.607463 V\n0.404603 0.970155 0.986311 V\n0.598323 0.962404 0.985824 V\n0.784551 0.995774 0.990644 V\n0.996540 0.033472 0.973783 Mo\n0.203217 0.014789 0.003395 Mo\n0.419892 0.161187 0.590396 Mo\n0.623766 0.130257 0.590328 Mo\n0.827769 0.123182 0.619527 Mo\n0.005726 0.099148 0.292872 O\n0.080832 0.098315 0.929270 O\n0.149207 0.104497 0.661963 O\n0.086152 0.594696 0.981760 O\n0.211263 0.104927 0.290658 O\n0.137868 0.617409 0.598369 O\n0.275575 0.089411 0.930851 O\n0.347825 0.084983 0.658292 O\n0.287293 0.579775 0.001912 O\n0.412112 0.075096 0.302048 O\n0.337318 0.595975 0.591442 O\n0.477080 0.058268 0.921141 O\n0.546154 0.062114 0.657775 O\n0.484561 0.555967 0.998152 O\n0.612018 0.044725 0.302710 O\n0.537048 0.566865 0.590608 O\n0.672914 0.051035 0.927986 O\n0.742126 0.058206 0.659537 O\n0.684421 0.540596 0.992902 O\n0.817310 0.062038 0.299922 O\n0.736028 0.563982 0.611529 O\n0.881456 0.063909 0.958684 O\n0.941093 0.097001 0.633154 O\n0.879856 0.569540 0.981906 O\n0.941464 0.592939 0.611528 O\n",
"nsites": 36,
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"elements": [
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"density": 3.9997124327336206,
"density_atomic": 0.07483626451249273,
"volume": 481.0501998531791,
"volume_molar": 8.04708893372771,
"formula_full": "Mg1 V5 Mo5 O25",
"formula_reduced": "MgV5(MoO5)5",
"formula_anonymous": "AB5C5D25",
"energy": -302.3946426,
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"updated_at": "2021-11-28T01:37:29.829000Z",
"spacegroup": 1
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{
"id": "mp-1228496",
"created_at": "2022-09-04T14:46:16.100141Z",
"structure_string": "Ba4 Ti11 O26\n1.0\n7.858054 0.000000 0.000000\n1.955921 7.674836 0.000000\n3.925051 1.479210 9.127869\nBa Ti O\n4 11 26\ndirect\n0.861118 0.093010 0.230907 Ba\n0.365385 0.095787 0.222214 Ba\n0.142538 0.878020 0.763307 Ba\n0.652910 0.886024 0.764858 Ba\n0.374430 0.345197 0.565198 Ti\n0.888018 0.346126 0.567310 Ti\n0.613636 0.663272 0.441159 Ti\n0.108593 0.665903 0.449475 Ti\n0.226592 0.250923 0.893743 Ti\n0.752985 0.243860 0.899649 Ti\n0.766603 0.760157 0.084915 Ti\n0.262434 0.767106 0.093384 Ti\n0.488040 0.507087 0.776740 Ti\n0.017400 0.476233 0.229704 Ti\n0.514132 0.477715 0.229790 Ti\n0.263072 0.465354 0.758492 O\n0.745438 0.465614 0.757652 O\n0.747843 0.527171 0.241540 O\n0.254503 0.511155 0.234263 O\n0.613915 0.399853 0.571650 O\n0.122424 0.402143 0.553795 O\n0.384592 0.599963 0.431364 O\n0.884190 0.600398 0.430711 O\n0.506453 0.734098 0.621101 O\n0.006815 0.792650 0.587620 O\n0.497511 0.267428 0.382403 O\n0.985983 0.268783 0.382037 O\n0.379031 0.660291 0.913449 O\n0.867752 0.692468 0.916886 O\n0.627702 0.343573 0.086031 O\n0.115748 0.338691 0.086575 O\n0.483156 0.271431 0.895693 O\n0.988744 0.226915 0.909793 O\n0.506934 0.724140 0.119147 O\n0.012234 0.728316 0.116480 O\n0.628039 0.862535 0.310999 O\n0.145189 0.849061 0.286345 O\n0.355083 0.144876 0.704744 O\n0.866477 0.145816 0.706429 O\n0.728013 0.008410 0.010650 O\n0.263296 0.996249 0.999996 O\n",
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"elements": [
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"volume": 550.4951683405059,
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"formula_full": "Ba4 Ti11 O26",
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{
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