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{
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{
"id": "mp-726643",
"created_at": "2022-09-04T14:48:18.061654Z",
"structure_string": "K8 Sn4 O4 F24\n1.0\n0.000000 6.883036 8.910955\n6.077911 0.000000 8.910955\n6.077911 6.883036 0.000000\nK Sn O F\n8 4 4 24\ndirect\n0.121228 0.121228 0.878772 K\n0.878772 0.878772 0.121228 K\n0.128772 0.128772 0.371228 K\n0.371228 0.371228 0.128772 K\n0.296915 0.703085 0.703085 K\n0.703085 0.296915 0.296915 K\n0.953085 0.546915 0.546915 K\n0.546915 0.953085 0.953085 K\n0.783030 0.216970 0.783030 Sn\n0.216970 0.783030 0.216970 Sn\n0.466970 0.033030 0.466970 Sn\n0.033030 0.466970 0.033030 Sn\n0.398512 0.398512 0.601488 O\n0.601488 0.601488 0.398512 O\n0.851488 0.851488 0.648512 O\n0.648512 0.648512 0.851488 O\n0.924312 0.298194 0.653430 F\n0.124063 0.653430 0.298194 F\n0.653430 0.124063 0.924312 F\n0.298194 0.924312 0.124063 F\n0.325688 0.951806 0.596570 F\n0.125937 0.596570 0.951806 F\n0.596570 0.125937 0.325688 F\n0.951806 0.325688 0.125937 F\n0.990726 0.988453 0.788521 F\n0.232301 0.788521 0.988453 F\n0.788521 0.232301 0.990726 F\n0.988453 0.990726 0.232301 F\n0.259274 0.261547 0.461479 F\n0.017699 0.461479 0.261547 F\n0.461479 0.017699 0.259274 F\n0.261547 0.259274 0.017699 F\n0.571042 0.442041 0.794551 F\n0.192365 0.794551 0.442041 F\n0.794551 0.192365 0.571042 F\n0.442041 0.571042 0.192365 F\n0.678958 0.807959 0.455449 F\n0.057635 0.455449 0.807959 F\n0.455449 0.057635 0.678958 F\n0.807959 0.678958 0.057635 F\n",
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"formula_full": "K8 Sn4 O4 F24",
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"spacegroup": 70
},
{
"id": "mp-752420",
"created_at": "2022-09-04T14:48:15.676882Z",
"structure_string": "Ba6 Y4 F24\n1.0\n9.832220 0.000000 0.000000\n0.000000 9.832220 0.000000\n0.000000 0.000000 5.804759\nBa Y F\n6 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.679276 0.179276 0.500000 Ba\n0.179276 0.320724 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.820724 0.679276 0.500000 Ba\n0.320724 0.820724 0.500000 Ba\n0.366926 0.133074 0.000000 Y\n0.866926 0.366926 0.000000 Y\n0.133074 0.633074 0.000000 Y\n0.633074 0.866926 0.000000 Y\n0.500000 0.000000 0.233271 F\n0.500000 0.000000 0.766729 F\n0.220894 0.055442 0.260246 F\n0.220894 0.055442 0.739754 F\n0.703463 0.203463 0.000000 F\n0.944558 0.220894 0.260246 F\n0.944558 0.220894 0.739754 F\n0.444558 0.279106 0.260246 F\n0.444558 0.279106 0.739754 F\n0.203463 0.296537 0.000000 F\n0.720894 0.444558 0.260246 F\n0.720894 0.444558 0.739754 F\n0.000000 0.500000 0.233271 F\n0.000000 0.500000 0.766729 F\n0.279106 0.555442 0.260246 F\n0.279106 0.555442 0.739754 F\n0.796537 0.703463 0.000000 F\n0.555442 0.720894 0.260246 F\n0.555442 0.720894 0.739754 F\n0.055442 0.779106 0.260246 F\n0.055442 0.779106 0.739754 F\n0.296537 0.796537 0.000000 F\n0.779106 0.944558 0.260246 F\n0.779106 0.944558 0.739754 F\n",
"nsites": 34,
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"elements": [
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"Y",
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],
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"density": 4.839770611408282,
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"volume": 561.160855410781,
"volume_molar": 9.93938135378156,
"formula_full": "Ba6 Y4 F24",
"formula_reduced": "Ba3Y2F12",
"formula_anonymous": "A2B3C12",
"energy": -229.27549073,
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"updated_at": "2021-11-28T01:38:36.676000Z",
"spacegroup": 127
},
{
"id": "mp-1202986",
"created_at": "2022-09-04T14:48:10.810555Z",
"structure_string": "P8 Pb4 O30\n1.0\n7.734883 0.000000 0.000000\n3.537345 9.187813 0.000000\n2.932614 2.811401 9.424565\nP Pb O\n8 4 30\ndirect\n0.593538 0.841307 0.740997 P\n0.406462 0.158693 0.259003 P\n0.210635 0.821314 0.770729 P\n0.789365 0.178686 0.229271 P\n0.369072 0.507107 0.752792 P\n0.630928 0.492893 0.247208 P\n0.736578 0.523549 0.742354 P\n0.263422 0.476451 0.257646 P\n0.712986 0.142491 0.894331 Pb\n0.287014 0.857509 0.105669 Pb\n0.032518 0.740202 0.538026 Pb\n0.967482 0.259798 0.461974 Pb\n0.407728 0.859493 0.685943 O\n0.592272 0.140507 0.314057 O\n0.271147 0.637609 0.834495 O\n0.728853 0.362391 0.165505 O\n0.566211 0.546038 0.668165 O\n0.433789 0.453962 0.331835 O\n0.662408 0.659401 0.815658 O\n0.337592 0.340599 0.184342 O\n0.735891 0.880252 0.605996 O\n0.264109 0.119748 0.394004 O\n0.549145 0.920677 0.850976 O\n0.450855 0.079323 0.149024 O\n0.125718 0.890837 0.890159 O\n0.874282 0.109163 0.109841 O\n0.094577 0.866016 0.656832 O\n0.905423 0.133984 0.343168 O\n0.257020 0.538072 0.640725 O\n0.742980 0.461928 0.359275 O\n0.406641 0.353845 0.857353 O\n0.593359 0.646155 0.142647 O\n0.774305 0.378421 0.857524 O\n0.225695 0.621579 0.142476 O\n0.895938 0.553173 0.618220 O\n0.104062 0.446827 0.381780 O\n0.784510 0.792141 0.267924 O\n0.215490 0.207859 0.732076 O\n0.838549 0.801168 0.141119 O\n0.161451 0.198832 0.858881 O\n0.839541 0.191113 0.661210 O\n0.160459 0.808887 0.338790 O\n",
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"elements": [
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"Pb",
"O"
],
"chemical_system": "O-P-Pb",
"density": 3.8591452781028153,
"density_atomic": 0.06270787444556285,
"volume": 669.7723431283019,
"volume_molar": 9.603484113032508,
"formula_full": "P8 Pb4 O30",
"formula_reduced": "P4Pb2O15",
"formula_anonymous": "A2B4C15",
"energy": -278.93267571,
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"updated_at": "2021-11-28T01:38:29.016000Z",
"spacegroup": 2
},
{
"id": "mp-1099877",
"created_at": "2022-09-04T14:48:17.641593Z",
"structure_string": "Sr16 Ca16 Ti16 Mn16 O80\n1.0\n-0.000669 -0.012935 11.124294\n11.352260 -0.001329 -0.000617\n-5.677668 15.601305 -5.579580\nSr Ca Ti Mn O\n16 16 16 16 80\ndirect\n0.307577 0.563352 0.614990 Sr\n0.806238 0.062247 0.611859 Sr\n0.808603 0.563360 0.614812 Sr\n0.191121 0.434400 0.382841 Sr\n0.194830 0.438750 0.889690 Sr\n0.691328 0.434189 0.382590 Sr\n0.691524 0.932696 0.382695 Sr\n0.696031 0.936669 0.889519 Sr\n0.058684 0.298133 0.613038 Sr\n0.058722 0.801880 0.614012 Sr\n0.557681 0.300001 0.614043 Sr\n0.557393 0.800075 0.613136 Sr\n0.441126 0.198322 0.382714 Sr\n0.444329 0.199761 0.886643 Sr\n0.941763 0.198287 0.382684 Sr\n0.943738 0.200744 0.888319 Sr\n0.301834 0.068395 0.110535 Ca\n0.302994 0.065043 0.608824 Ca\n0.300805 0.568374 0.113997 Ca\n0.800267 0.067835 0.110196 Ca\n0.801834 0.568668 0.114042 Ca\n0.191372 0.929450 0.385609 Ca\n0.193824 0.934422 0.892493 Ca\n0.692982 0.436087 0.892808 Ca\n0.050892 0.292420 0.110675 Ca\n0.051653 0.794408 0.112812 Ca\n0.550107 0.291961 0.109342 Ca\n0.550626 0.793548 0.110140 Ca\n0.437655 0.705452 0.385604 Ca\n0.440652 0.707357 0.891371 Ca\n0.939543 0.704777 0.385941 Ca\n0.942986 0.707048 0.892818 Ca\n0.003829 0.000600 0.004399 Ti\n0.001972 0.997602 0.497916 Ti\n0.999890 0.502590 0.002840 Ti\n0.997987 0.500142 0.497568 Ti\n0.500722 0.000415 0.003034 Ti\n0.496892 0.998330 0.498052 Ti\n0.502327 0.502653 0.002876 Ti\n0.498203 0.499601 0.497545 Ti\n0.251321 0.251356 0.003220 Ti\n0.248768 0.247341 0.497198 Ti\n0.251822 0.752077 0.003558 Ti\n0.249179 0.749897 0.498144 Ti\n0.751815 0.254327 0.004708 Ti\n0.748444 0.249554 0.498393 Ti\n0.751694 0.748892 0.002010 Ti\n0.748496 0.747417 0.496883 Ti\n0.106395 0.087652 0.245850 Mn\n0.117927 0.093614 0.753282 Mn\n0.105689 0.597349 0.246917 Mn\n0.112739 0.602255 0.754493 Mn\n0.605202 0.089081 0.243800 Mn\n0.608185 0.099659 0.750583 Mn\n0.605212 0.593683 0.245610 Mn\n0.613599 0.596079 0.755861 Mn\n0.355433 0.408251 0.245745 Mn\n0.366372 0.407508 0.753343 Mn\n0.352853 0.899570 0.246089 Mn\n0.359965 0.904138 0.751818 Mn\n0.855639 0.408458 0.246140 Mn\n0.860140 0.410411 0.755888 Mn\n0.859453 0.899491 0.244499 Mn\n0.866918 0.902614 0.752595 Mn\n0.127905 0.117525 0.487084 O\n0.131284 0.120620 0.989650 O\n0.122590 0.623510 0.485462 O\n0.126435 0.626094 0.988298 O\n0.625512 0.122071 0.488877 O\n0.629361 0.125524 0.991149 O\n0.624231 0.621483 0.487445 O\n0.629270 0.620692 0.986641 O\n0.143194 0.380390 0.019551 O\n0.135470 0.375544 0.507931 O\n0.145165 0.882167 0.018432 O\n0.139389 0.878893 0.507293 O\n0.644750 0.383796 0.020005 O\n0.634832 0.376658 0.506527 O\n0.642719 0.878079 0.017058 O\n0.633974 0.873372 0.504872 O\n0.373028 0.113573 0.486571 O\n0.376962 0.113308 0.988782 O\n0.377085 0.619161 0.487587 O\n0.381466 0.619466 0.988108 O\n0.878615 0.117090 0.490894 O\n0.880513 0.116819 0.991062 O\n0.876941 0.617741 0.487767 O\n0.877943 0.614659 0.986782 O\n0.392757 0.388619 0.017397 O\n0.384638 0.380954 0.507608 O\n0.394397 0.887686 0.019401 O\n0.385491 0.883604 0.510143 O\n0.891765 0.388850 0.018413 O\n0.884233 0.381344 0.506705 O\n0.895633 0.886438 0.018755 O\n0.887659 0.879466 0.506399 O\n0.089118 0.095441 0.126779 O\n0.084949 0.079386 0.625097 O\n0.085045 0.598711 0.125602 O\n0.073411 0.584461 0.624578 O\n0.586586 0.096373 0.125127 O\n0.576179 0.082990 0.623376 O\n0.585483 0.598820 0.125481 O\n0.574167 0.581279 0.625927 O\n0.445503 0.414410 0.371839 O\n0.460825 0.411326 0.878010 O\n0.447149 0.908676 0.372244 O\n0.456898 0.908902 0.877606 O\n0.946943 0.414110 0.371684 O\n0.957141 0.411458 0.878631 O\n0.953721 0.909343 0.371933 O\n0.960061 0.907346 0.878566 O\n0.338443 0.281068 0.126382 O\n0.325849 0.285770 0.624912 O\n0.334160 0.776517 0.125648 O\n0.322136 0.787737 0.624483 O\n0.837787 0.281634 0.126813 O\n0.823776 0.295896 0.626483 O\n0.838115 0.775125 0.124233 O\n0.825102 0.790107 0.623592 O\n0.196844 0.207090 0.371866 O\n0.205317 0.216132 0.878318 O\n0.206521 0.713809 0.372511 O\n0.212943 0.722188 0.878794 O\n0.697124 0.203601 0.371942 O\n0.700066 0.220394 0.877804 O\n0.707023 0.704649 0.371691 O\n0.715652 0.716207 0.878090 O\n0.417056 0.067154 0.240046 O\n0.418297 0.071754 0.742261 O\n0.418542 0.583704 0.249388 O\n0.429808 0.584153 0.759965 O\n0.917691 0.069611 0.239374 O\n0.933006 0.070784 0.750405 O\n0.918627 0.583817 0.249667 O\n0.929217 0.583761 0.760679 O\n0.166337 0.421969 0.239854 O\n0.181449 0.432307 0.751641 O\n0.166259 0.914986 0.248744 O\n0.179193 0.923959 0.760512 O\n0.665686 0.418929 0.238976 O\n0.675665 0.424830 0.759805 O\n0.671102 0.917606 0.240090 O\n0.683031 0.933803 0.752252 O\n",
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],
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"formula_full": "Sr16 Ca16 Ti16 Mn16 O80",
"formula_reduced": "SrCaTiMnO5",
"formula_anonymous": "ABCDE5",
"energy": -1173.5817760999998,
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"spacegroup": 1
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{
"id": "mp-28153",
"created_at": "2022-09-04T14:48:16.045957Z",
"structure_string": "Ca1 Au2 F12\n1.0\n5.732520 0.000000 0.000000\n0.000000 5.732520 0.000000\n0.000000 0.000000 7.739082\nCa Au F\n1 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.241450 Au\n0.500000 0.000000 0.758550 Au\n0.500000 0.000000 0.012107 F\n0.000000 0.500000 0.987893 F\n0.500000 0.000000 0.509567 F\n0.222453 0.757302 0.226642 F\n0.757302 0.777547 0.773358 F\n0.242698 0.222453 0.773358 F\n0.777547 0.242698 0.226642 F\n0.222453 0.242698 0.226642 F\n0.242698 0.777547 0.773358 F\n0.757302 0.222453 0.773358 F\n0.777547 0.757302 0.226642 F\n0.000000 0.500000 0.490433 F\n",
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{
"id": "mp-705635",
"created_at": "2022-09-04T14:48:11.913113Z",
"structure_string": "Na6 Ca2 Al6 Si6 C2 O30\n1.0\n6.277011 -10.872103 0.000000\n6.277011 10.872103 0.000000\n0.000000 0.000000 5.739061\nNa Ca Al Si C O\n6 2 6 6 2 30\ndirect\n0.969971 0.481982 0.692699 Na\n0.030029 0.518018 0.192699 Na\n0.518018 0.487990 0.692699 Na\n0.481982 0.512010 0.192699 Na\n0.487990 0.969971 0.192699 Na\n0.512010 0.030029 0.692699 Na\n0.333333 0.666667 0.664310 Ca\n0.666667 0.333333 0.164310 Ca\n0.004024 0.741044 0.220099 Al\n0.262980 0.004024 0.720099 Al\n0.741044 0.737020 0.720099 Al\n0.258956 0.262980 0.220099 Al\n0.737020 0.995976 0.220099 Al\n0.995976 0.258956 0.720099 Al\n0.269494 0.003359 0.220580 Si\n0.266134 0.269494 0.720580 Si\n0.003359 0.733866 0.720580 Si\n0.996641 0.266134 0.220580 Si\n0.733866 0.730506 0.220580 Si\n0.730506 0.996641 0.720580 Si\n0.333333 0.666667 0.277452 C\n0.666667 0.333333 0.777452 C\n0.626395 0.217064 0.804416 O\n0.409331 0.626395 0.304416 O\n0.648471 0.990645 0.959136 O\n0.653450 0.000116 0.479974 O\n0.733019 0.869806 0.716036 O\n0.746921 0.863940 0.226524 O\n0.869806 0.136787 0.216036 O\n0.653334 0.653450 0.979974 O\n0.657826 0.648471 0.459136 O\n0.863940 0.117019 0.726524 O\n0.990645 0.342174 0.459136 O\n0.000116 0.346666 0.979974 O\n0.217064 0.590669 0.304416 O\n0.882981 0.746921 0.726524 O\n0.863213 0.733019 0.216036 O\n0.136787 0.266981 0.716036 O\n0.117019 0.253079 0.226524 O\n0.782936 0.409331 0.804416 O\n0.999884 0.653334 0.479974 O\n0.009355 0.657826 0.959136 O\n0.136060 0.882981 0.226524 O\n0.342174 0.351529 0.959136 O\n0.346666 0.346550 0.479974 O\n0.130194 0.863213 0.716036 O\n0.253079 0.136060 0.726524 O\n0.266981 0.130194 0.216036 O\n0.346550 0.999884 0.979974 O\n0.351529 0.009355 0.459136 O\n0.590669 0.373605 0.804416 O\n0.373605 0.782936 0.304416 O\n",
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