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{
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{
"id": "mp-759047",
"created_at": "2022-09-04T14:47:23.446841Z",
"structure_string": "Li12 Cr3 P6 O24 F6\n1.0\n6.470766 0.000000 0.000000\n0.025905 10.017122 0.000000\n0.016977 4.995388 8.737184\nLi Cr P O F\n12 3 6 24 6\ndirect\n0.572270 0.999858 0.000995 Li\n0.738305 0.139931 0.181608 Li\n0.736380 0.676693 0.143759 Li\n0.070483 0.328792 0.341061 Li\n0.505070 0.327377 0.342388 Li\n0.483760 0.831914 0.340169 Li\n0.735463 0.181259 0.672013 Li\n0.492715 0.340165 0.821812 Li\n0.443931 0.669788 0.661772 Li\n0.052204 0.669087 0.660686 Li\n0.261496 0.477993 0.997987 Li\n0.494292 0.834452 0.830371 Li\n0.999366 0.832199 0.333299 Cr\n0.994356 0.331721 0.830314 Cr\n0.996968 0.835065 0.833727 Cr\n0.252071 0.145064 0.152777 P\n0.251239 0.703745 0.139644 P\n0.731105 0.532688 0.508439 P\n0.255539 0.153629 0.698242 P\n0.733091 0.957775 0.533523 P\n0.731035 0.508079 0.963354 P\n0.450628 0.056459 0.163367 O\n0.058569 0.039676 0.189926 O\n0.737220 0.387363 0.132786 O\n0.255729 0.234119 0.238791 O\n0.054689 0.777086 0.037544 O\n0.449563 0.785001 0.054056 O\n0.253986 0.530500 0.199028 O\n0.737381 0.127666 0.487074 O\n0.737326 0.480961 0.389654 O\n0.216905 0.747685 0.268194 O\n0.257634 0.248474 0.525445 O\n0.921227 0.640322 0.491566 O\n0.538374 0.620167 0.508270 O\n0.770721 0.934140 0.392311 O\n0.451906 0.163744 0.778128 O\n0.058387 0.192431 0.765265 O\n0.765716 0.393238 0.675369 O\n0.541464 0.869874 0.621144 O\n0.922704 0.865632 0.642211 O\n0.216431 0.268658 0.977431 O\n0.920992 0.488777 0.874295 O\n0.531120 0.505087 0.882375 O\n0.219788 0.977252 0.756517 O\n0.765637 0.674931 0.935873 O\n0.774880 0.830886 0.205029 F\n0.209368 0.823828 0.472761 F\n0.204924 0.475362 0.704734 F\n0.773823 0.202398 0.963146 F\n0.207308 0.693737 0.833339 F\n0.774856 0.966891 0.829507 F\n",
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"Cr",
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"O",
"F"
],
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"formula_full": "Li12 Cr3 P6 O24 F6",
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"updated_at": "2021-11-28T01:38:02.985000Z",
"spacegroup": 1
},
{
"id": "mp-776609",
"created_at": "2022-09-04T14:47:18.798921Z",
"structure_string": "Li6 Mn9 B9 O27\n1.0\n-8.257970 0.000000 0.000000\n4.107190 7.828380 0.000000\n-0.079607 -3.884210 -8.667353\nLi Mn B O\n6 9 9 27\ndirect\n0.291634 0.280713 0.586329 Li\n0.303098 0.273438 0.260231 Li\n0.981729 0.699876 0.077288 Li\n0.978542 0.696887 0.738763 Li\n0.725759 0.021365 0.497705 Li\n0.710742 0.017483 0.836046 Li\n0.009757 0.379624 0.456156 Mn\n0.011893 0.353557 0.116672 Mn\n0.013138 0.362819 0.786810 Mn\n0.339515 0.994173 0.662385 Mn\n0.361326 0.996682 0.995180 Mn\n0.382084 0.983886 0.326383 Mn\n0.625860 0.646774 0.888261 Mn\n0.622189 0.631290 0.210070 Mn\n0.637522 0.644503 0.550852 Mn\n0.994593 0.987937 0.997057 B\n0.331851 0.664219 0.066284 B\n0.328336 0.669331 0.720093 B\n0.011266 0.004158 0.337491 B\n0.346909 0.669171 0.379208 B\n0.667676 0.331524 0.276611 B\n0.662844 0.334458 0.606376 B\n0.672851 0.339737 0.951075 B\n0.988116 0.998821 0.666941 B\n0.262834 0.791219 0.111529 O\n0.248826 0.784023 0.760694 O\n0.278797 0.792714 0.414633 O\n0.213268 0.478369 0.987560 O\n0.214383 0.475708 0.645256 O\n0.230234 0.478771 0.324310 O\n0.176658 0.113199 0.684216 O\n0.184549 0.097986 0.050985 O\n0.206395 0.099098 0.365596 O\n0.523816 0.738474 0.105127 O\n0.520091 0.746961 0.753749 O\n0.542739 0.744773 0.402195 O\n0.573743 0.438573 0.645784 O\n0.599432 0.456383 0.307859 O\n0.603990 0.464128 0.001299 O\n0.532643 0.143328 0.221552 O\n0.552442 0.148508 0.877082 O\n0.555485 0.137923 0.530865 O\n0.905013 0.812873 0.263072 O\n0.914593 0.810672 0.630115 O\n0.913560 0.793181 0.937304 O\n0.854199 0.416291 0.640441 O\n0.853386 0.389109 0.297684 O\n0.862978 0.412607 0.974842 O\n0.868090 0.073888 0.686719 O\n0.887102 0.070392 0.003012 O\n0.921460 0.108427 0.386249 O\n",
"nsites": 51,
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"B",
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],
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"volume": 560.3142713676938,
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"formula_full": "Li6 Mn9 B9 O27",
"formula_reduced": "Li2Mn3(BO3)3",
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},
{
"id": "mp-1227077",
"created_at": "2022-09-04T14:39:34.873637Z",
"structure_string": "Cd43 Pd8\n1.0\n7.210272 -7.199440 0.000000\n7.210272 7.199440 0.000000\n0.021648 0.000000 10.189185\nCd Pd\n43 8\ndirect\n0.605145 0.605145 0.605145 Cd\n0.605487 0.394131 0.394131 Cd\n0.394131 0.394131 0.605487 Cd\n0.394131 0.605487 0.394131 Cd\n0.500174 0.857566 0.500174 Cd\n0.500174 0.500174 0.857566 Cd\n0.857566 0.500174 0.500174 Cd\n0.498786 0.141491 0.498786 Cd\n0.498786 0.498786 0.141491 Cd\n0.141491 0.498786 0.498786 Cd\n0.052416 0.294031 0.294031 Cd\n0.294031 0.052416 0.294031 Cd\n0.294031 0.294031 0.052416 Cd\n0.047158 0.696234 0.696234 Cd\n0.304627 0.954182 0.694481 Cd\n0.304627 0.694481 0.954182 Cd\n0.954182 0.694481 0.304627 Cd\n0.694481 0.954182 0.304627 Cd\n0.696234 0.696234 0.047158 Cd\n0.954182 0.304627 0.694481 Cd\n0.696234 0.047158 0.696234 Cd\n0.694481 0.304627 0.954182 Cd\n0.545942 0.806978 0.806978 Cd\n0.806978 0.545943 0.806978 Cd\n0.806978 0.806978 0.545942 Cd\n0.542144 0.193238 0.193238 Cd\n0.807576 0.454783 0.192510 Cd\n0.807576 0.192510 0.454783 Cd\n0.454783 0.192510 0.807576 Cd\n0.192510 0.454783 0.807576 Cd\n0.193238 0.193238 0.542144 Cd\n0.454783 0.807576 0.192510 Cd\n0.193238 0.542144 0.193238 Cd\n0.192510 0.807576 0.454783 Cd\n0.007347 0.345545 0.007347 Cd\n0.007347 0.007347 0.345545 Cd\n0.345545 0.007347 0.007347 Cd\n0.999318 0.642629 0.999318 Cd\n0.999318 0.999318 0.642629 Cd\n0.642629 0.999318 0.999318 Cd\n0.105540 0.903057 0.903057 Cd\n0.903057 0.903057 0.105540 Cd\n0.903057 0.105540 0.903057 Cd\n0.829124 0.829124 0.829124 Pd\n0.823303 0.173505 0.173505 Pd\n0.173505 0.173505 0.823303 Pd\n0.173505 0.823303 0.173505 Pd\n0.329578 0.329578 0.329578 Pd\n0.328554 0.671828 0.671828 Pd\n0.671828 0.671828 0.328554 Pd\n0.671828 0.328554 0.671828 Pd\n",
"nsites": 51,
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"elements": [
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"density": 8.92405584215427,
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"volume": 1057.8395696290627,
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"formula_full": "Cd43 Pd8",
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"updated_at": "2021-11-28T01:34:43.886000Z",
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},
{
"id": "mp-695553",
"created_at": "2022-09-04T14:39:30.050225Z",
"structure_string": "Ba4 Nd7 Si12 B1 N27\n1.0\n6.168413 -10.684006 0.000000\n6.168413 10.684006 0.000000\n0.000000 0.000000 5.475729\nBa Nd Si B N\n4 7 12 1 27\ndirect\n0.921436 0.488863 0.500000 Ba\n0.511137 0.432573 0.500000 Ba\n0.333333 0.666667 0.500000 Ba\n0.567427 0.078564 0.500000 Ba\n0.780217 0.023844 0.000000 Nd\n0.677396 0.705626 0.000000 Nd\n0.028230 0.322604 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.976156 0.756373 0.000000 Nd\n0.243627 0.219783 0.000000 Nd\n0.294374 0.971770 0.000000 Nd\n0.493247 0.796483 0.000000 Si\n0.757702 0.263297 0.000000 Si\n0.678659 0.871372 0.500000 Si\n0.875476 0.186017 0.500000 Si\n0.813983 0.689459 0.500000 Si\n0.736703 0.494405 0.000000 Si\n0.192713 0.321341 0.500000 Si\n0.303237 0.506753 0.000000 Si\n0.128628 0.807287 0.500000 Si\n0.310541 0.124524 0.500000 Si\n0.203517 0.696763 0.000000 Si\n0.505595 0.242298 0.000000 Si\n0.000000 0.000000 0.000000 B\n0.247620 0.962839 0.500000 N\n0.133978 0.727457 0.245685 N\n0.133978 0.727457 0.754315 N\n0.037161 0.284781 0.500000 N\n0.187048 0.550226 0.000000 N\n0.873542 0.888965 0.000000 N\n0.015423 0.126458 0.000000 N\n0.363178 0.812952 0.000000 N\n0.272543 0.406521 0.245685 N\n0.272543 0.406521 0.754315 N\n0.205933 0.183598 0.500000 N\n0.111035 0.984577 0.000000 N\n0.449774 0.636822 0.000000 N\n0.593479 0.866022 0.754315 N\n0.593479 0.866022 0.245685 N\n0.400194 0.179630 0.241190 N\n0.400194 0.179630 0.758810 N\n0.715219 0.752380 0.500000 N\n0.576758 0.402184 0.000000 N\n0.779436 0.599806 0.241190 N\n0.779436 0.599806 0.758810 N\n0.597816 0.174574 0.000000 N\n0.977664 0.794067 0.500000 N\n0.825426 0.423242 0.000000 N\n0.820370 0.220564 0.758810 N\n0.820370 0.220564 0.241190 N\n0.816402 0.022336 0.500000 N\n",
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"formula_full": "Ba4 Nd7 Si12 B1 N27",
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"spacegroup": 174
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{
"id": "mp-530879",
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"structure_string": "Ba12 Ti12 O27\n1.0\n4.009588 5.757594 0.000000\n-4.009588 5.757594 0.000000\n0.000000 0.488133 17.295755\nBa Ti O\n12 12 27\ndirect\n0.877595 0.374419 0.582380 Ba\n0.374419 0.877595 0.582380 Ba\n0.120450 0.626647 0.750901 Ba\n0.873898 0.378885 0.915850 Ba\n0.621115 0.126102 0.084150 Ba\n0.373353 0.879550 0.249099 Ba\n0.122405 0.625581 0.417620 Ba\n0.626647 0.120450 0.750901 Ba\n0.378885 0.873898 0.915850 Ba\n0.126102 0.621115 0.084150 Ba\n0.879550 0.373353 0.249099 Ba\n0.625581 0.122405 0.417620 Ba\n0.615544 0.615544 0.745278 Ti\n0.375301 0.375301 0.917535 Ti\n0.116271 0.116271 0.078126 Ti\n0.873773 0.873773 0.250068 Ti\n0.616029 0.616029 0.412036 Ti\n0.126227 0.126227 0.749932 Ti\n0.384456 0.384456 0.254722 Ti\n0.883729 0.883729 0.921874 Ti\n0.624699 0.624699 0.082465 Ti\n0.126489 0.126489 0.416886 Ti\n0.873511 0.873511 0.583114 Ti\n0.383971 0.383971 0.587964 Ti\n0.120414 0.624332 0.581723 O\n0.878158 0.377275 0.752299 O\n0.620598 0.124013 0.914876 O\n0.379402 0.875987 0.085124 O\n0.753364 0.753364 0.667968 O\n0.502414 0.502414 0.835770 O\n0.002114 0.002114 0.168925 O\n0.753771 0.753771 0.334113 O\n0.253199 0.253199 0.001424 O\n0.500000 0.500000 0.500000 O\n0.498946 0.498946 0.667478 O\n0.000000 0.000000 0.000000 O\n0.624332 0.120414 0.581723 O\n0.375668 0.879586 0.418277 O\n0.377275 0.878158 0.752299 O\n0.124013 0.620598 0.914876 O\n0.875987 0.379402 0.085124 O\n0.622725 0.121842 0.247701 O\n0.246229 0.246229 0.665887 O\n0.997886 0.997886 0.831075 O\n0.497586 0.497586 0.164230 O\n0.246636 0.246636 0.332032 O\n0.746801 0.746801 0.998576 O\n0.000000 0.000000 0.500000 O\n0.121842 0.622725 0.247701 O\n0.879586 0.375668 0.418277 O\n0.501054 0.501054 0.332522 O\n",
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"formula_full": "Ba12 Ti12 O27",
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},
{
"id": "mp-1204207",
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"structure_string": "Nb30 Ge21\n1.0\n6.777782 -11.739463 0.000000\n6.777782 11.739463 0.000000\n0.000000 0.000000 5.466148\nNb Ge\n30 21\ndirect\n0.825241 0.912621 0.728643 Nb\n0.087379 0.174759 0.728643 Nb\n0.087379 0.912621 0.728643 Nb\n0.174759 0.087379 0.271357 Nb\n0.912621 0.825241 0.271357 Nb\n0.912621 0.087379 0.271357 Nb\n0.159341 0.579670 0.773341 Nb\n0.420330 0.840659 0.773341 Nb\n0.420330 0.579670 0.773341 Nb\n0.840659 0.420330 0.226659 Nb\n0.579670 0.159341 0.226659 Nb\n0.579670 0.420330 0.226659 Nb\n0.491217 0.245609 0.767675 Nb\n0.754391 0.508783 0.767675 Nb\n0.754391 0.245609 0.767675 Nb\n0.508783 0.754391 0.232325 Nb\n0.245609 0.491217 0.232325 Nb\n0.245609 0.754391 0.232325 Nb\n0.336415 0.000000 0.500000 Nb\n0.663585 0.663585 0.500000 Nb\n0.000000 0.336415 0.500000 Nb\n0.336415 0.336415 0.500000 Nb\n0.000000 0.663585 0.500000 Nb\n0.663585 0.000000 0.500000 Nb\n0.330922 0.000000 0.000000 Nb\n0.669078 0.669078 0.000000 Nb\n0.000000 0.330922 0.000000 Nb\n0.330922 0.330922 0.000000 Nb\n0.000000 0.669078 0.000000 Nb\n0.669078 0.000000 0.000000 Nb\n0.593943 0.796972 0.746586 Ge\n0.203028 0.406057 0.746586 Ge\n0.203028 0.796972 0.746586 Ge\n0.406057 0.203028 0.253414 Ge\n0.796972 0.593943 0.253414 Ge\n0.796972 0.203028 0.253414 Ge\n0.926886 0.463443 0.753788 Ge\n0.536557 0.073114 0.753788 Ge\n0.536557 0.463443 0.753788 Ge\n0.073114 0.536557 0.246212 Ge\n0.463443 0.926886 0.246212 Ge\n0.463443 0.536557 0.246212 Ge\n0.260281 0.130141 0.747299 Ge\n0.869859 0.739719 0.747299 Ge\n0.869859 0.130141 0.747299 Ge\n0.739719 0.869859 0.252701 Ge\n0.130141 0.260281 0.252701 Ge\n0.130141 0.869859 0.252701 Ge\n0.666667 0.333333 0.499526 Ge\n0.333333 0.666667 0.500474 Ge\n0.000000 0.000000 0.000000 Ge\n",
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