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{
"id": "mp-694044",
"created_at": "2022-09-04T14:39:30.852608Z",
"structure_string": "Na6 Ca14 Ta6 Ti14 O60\n1.0\n5.456538 0.000000 0.000000\n-0.007797 5.546068 0.000000\n-0.012805 -0.038141 38.667313\nNa Ca Ta Ti O\n6 14 6 14 60\ndirect\n0.008887 0.962863 0.348611 Na\n0.017224 0.966295 0.747570 Na\n0.007600 0.979641 0.950702 Na\n0.484288 0.465055 0.148220 Na\n0.490545 0.470871 0.547175 Na\n0.490462 0.486091 0.951331 Na\n0.006167 0.951146 0.148323 Ca\n0.007992 0.954155 0.547494 Ca\n0.484982 0.459301 0.347666 Ca\n0.501889 0.464214 0.746759 Ca\n0.504430 0.541357 0.052232 Ca\n0.503753 0.537890 0.252280 Ca\n0.516910 0.542063 0.651394 Ca\n0.505167 0.531434 0.451866 Ca\n0.512094 0.537415 0.850301 Ca\n0.983594 0.047052 0.051613 Ca\n0.986028 0.049297 0.252146 Ca\n0.987464 0.038352 0.451982 Ca\n0.995653 0.047543 0.651503 Ca\n0.991723 0.052039 0.850429 Ca\n0.492453 0.010392 0.000737 Ta\n0.497547 0.000343 0.199759 Ta\n0.499177 0.994949 0.399251 Ta\n0.502784 0.007105 0.599187 Ta\n0.496080 0.006331 0.901071 Ta\n0.501518 0.001463 0.798114 Ta\n0.002830 0.513168 0.000125 Ti\n0.983512 0.499880 0.099912 Ti\n0.997487 0.497837 0.199058 Ti\n0.987093 0.511348 0.299472 Ti\n0.996853 0.499141 0.399066 Ti\n0.987369 0.497038 0.499580 Ti\n0.009449 0.503121 0.598913 Ti\n0.018870 0.501089 0.700945 Ti\n0.006719 0.508167 0.800108 Ti\n0.999963 0.510820 0.902931 Ti\n0.480501 0.998326 0.101590 Ti\n0.483066 0.001034 0.300969 Ti\n0.484237 0.996553 0.500471 Ti\n0.514355 0.002336 0.698888 Ti\n0.078610 0.482593 0.050355 O\n0.080129 0.481609 0.249898 O\n0.081465 0.481088 0.449804 O\n0.081613 0.481366 0.649208 O\n0.082556 0.481809 0.848669 O\n0.202893 0.204746 0.192640 O\n0.209808 0.206925 0.107388 O\n0.226026 0.218652 0.307021 O\n0.222682 0.217285 0.392379 O\n0.214117 0.209709 0.506730 O\n0.199290 0.200336 0.592325 O\n0.219715 0.219518 0.706677 O\n0.215372 0.208328 0.792603 O\n0.209615 0.212133 0.905758 O\n0.208292 0.214240 0.993986 O\n0.286641 0.712072 0.192424 O\n0.294635 0.712093 0.307146 O\n0.287413 0.719149 0.107744 O\n0.296447 0.704048 0.391803 O\n0.284793 0.712720 0.591829 O\n0.281510 0.722949 0.507028 O\n0.290202 0.711846 0.707061 O\n0.284971 0.711638 0.906565 O\n0.302700 0.699695 0.791779 O\n0.281400 0.713742 0.993902 O\n0.416626 0.980502 0.050847 O\n0.419561 0.980500 0.250245 O\n0.417983 0.978585 0.649873 O\n0.419327 0.978063 0.449769 O\n0.417168 0.976790 0.849540 O\n0.580897 0.019760 0.349729 O\n0.582604 0.021291 0.150146 O\n0.581642 0.019584 0.549635 O\n0.580144 0.018218 0.749212 O\n0.575292 0.013219 0.950473 O\n0.714370 0.280480 0.010088 O\n0.718136 0.284556 0.091033 O\n0.718945 0.286286 0.292122 O\n0.711803 0.286773 0.210368 O\n0.710951 0.285216 0.609973 O\n0.719910 0.281696 0.409226 O\n0.721781 0.277079 0.490583 O\n0.718191 0.277086 0.890248 O\n0.712424 0.282998 0.691759 O\n0.715319 0.284688 0.808713 O\n0.776861 0.777661 0.009962 O\n0.789842 0.785735 0.092493 O\n0.792579 0.790676 0.208379 O\n0.790387 0.781202 0.409619 O\n0.788209 0.787211 0.608081 O\n0.787214 0.781215 0.290886 O\n0.783380 0.779431 0.492083 O\n0.779671 0.782392 0.690597 O\n0.791179 0.783761 0.809448 O\n0.779338 0.777443 0.890462 O\n0.928666 0.516138 0.150841 O\n0.923327 0.513988 0.350677 O\n0.930686 0.514833 0.550221 O\n0.927015 0.514548 0.750144 O\n0.926965 0.515595 0.950053 O\n",
"nsites": 100,
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"volume": 1170.1630168663835,
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"formula_full": "Na6 Ca14 Ta6 Ti14 O60",
"formula_reduced": "Na3Ca7Ta3Ti7O30",
"formula_anonymous": "A3B3C7D7E30",
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"updated_at": "2021-11-28T01:34:23.841000Z",
"spacegroup": 1
},
{
"id": "mp-13937",
"created_at": "2022-09-04T14:39:30.854092Z",
"structure_string": "Sr2 Tb1 Re1 O6\n1.0\n0.000000 4.186737 4.186737\n4.186737 0.000000 4.186737\n4.186737 4.186737 0.000000\nSr Tb Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Re\n0.764802 0.235198 0.764802 O\n0.235198 0.235198 0.764802 O\n0.764802 0.764802 0.235198 O\n0.764802 0.235198 0.235198 O\n0.235198 0.764802 0.235198 O\n0.235198 0.764802 0.764802 O\n",
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"volume": 146.7766722745452,
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"formula_full": "Sr2 Tb1 Re1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -80.0735247,
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{
"id": "mp-1228776",
"created_at": "2022-09-04T14:39:30.865684Z",
"structure_string": "Ba4 Co8 Br2 O14\n1.0\n3.001127 5.175353 0.000000\n-3.001127 5.175353 0.000000\n0.000000 3.431058 15.790537\nBa Co Br O\n4 8 2 14\ndirect\n0.432339 0.433934 0.703011 Ba\n0.566066 0.567661 0.296989 Ba\n0.280536 0.288503 0.142478 Ba\n0.711497 0.719464 0.857522 Ba\n0.000039 0.499904 0.499945 Co\n0.999859 0.000141 0.500000 Co\n0.500096 0.999961 0.500055 Co\n0.103948 0.105567 0.694796 Co\n0.894433 0.896052 0.305204 Co\n0.784786 0.785184 0.652680 Co\n0.214816 0.215214 0.347320 Co\n0.499988 0.500012 0.500000 Co\n0.600235 0.661172 0.081185 Br\n0.338828 0.399765 0.918815 Br\n0.432734 0.916136 0.729712 O\n0.914133 0.433590 0.730312 O\n0.915822 0.918214 0.731263 O\n0.566410 0.085867 0.269688 O\n0.083864 0.567266 0.270288 O\n0.081786 0.084178 0.268737 O\n0.855943 0.856099 0.428349 O\n0.143901 0.144057 0.571651 O\n0.127613 0.650510 0.570955 O\n0.650541 0.127726 0.570836 O\n0.650757 0.650734 0.569702 O\n0.872274 0.349459 0.429164 O\n0.349490 0.872387 0.429045 O\n0.349266 0.349243 0.430298 O\n",
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"formula_full": "Ba4 Co8 Br2 O14",
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"updated_at": "2021-11-28T01:34:26.774000Z",
"spacegroup": 5
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{
"id": "mp-1211389",
"created_at": "2022-09-04T14:39:30.748401Z",
"structure_string": "La8 Mg6 Ag20\n1.0\n5.203354 -7.205593 0.000000\n5.203354 7.205593 0.000000\n0.000000 0.000000 10.489314\nLa Mg Ag\n8 6 20\ndirect\n0.703395 0.296605 0.000000 La\n0.296605 0.703395 0.000000 La\n0.796605 0.203395 0.500000 La\n0.203395 0.796605 0.500000 La\n0.303163 0.303163 0.202949 La\n0.696837 0.696837 0.797051 La\n0.196837 0.196837 0.702949 La\n0.803163 0.803163 0.297051 La\n0.019017 0.519017 0.250000 Mg\n0.980983 0.480983 0.750000 Mg\n0.480983 0.980983 0.750000 Mg\n0.519017 0.019017 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.095931 0.095931 0.404875 Ag\n0.904069 0.904069 0.595125 Ag\n0.404069 0.404069 0.904875 Ag\n0.595931 0.595931 0.095125 Ag\n0.897774 0.172781 0.204883 Ag\n0.102226 0.827219 0.795117 Ag\n0.602226 0.327219 0.704883 Ag\n0.672781 0.397774 0.295117 Ag\n0.397774 0.672781 0.295117 Ag\n0.327219 0.602226 0.704883 Ag\n0.827219 0.102226 0.795117 Ag\n0.172781 0.897774 0.204883 Ag\n0.931352 0.660298 0.027564 Ag\n0.068648 0.339702 0.972436 Ag\n0.568648 0.839702 0.527564 Ag\n0.160298 0.431352 0.472436 Ag\n0.431352 0.160298 0.472436 Ag\n0.839702 0.568648 0.527564 Ag\n0.339702 0.068648 0.972436 Ag\n0.660298 0.931352 0.027564 Ag\n",
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"density": 7.208387335549622,
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"volume": 786.5569685735935,
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"formula_full": "La8 Mg6 Ag20",
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{
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"structure_string": "Li3 Mn2 Ni5 O12\n1.0\n4.409375 2.470663 0.000000\n-4.409375 2.470663 0.000000\n0.000000 1.844692 9.606356\nLi Mn Ni O\n3 2 5 12\ndirect\n0.676673 0.826902 0.245054 Li\n0.173098 0.323327 0.754946 Li\n0.083351 0.916649 0.000000 Li\n0.251509 0.748491 0.500000 Mn\n0.743998 0.256002 0.000000 Mn\n0.420173 0.579827 0.000000 Ni\n0.494211 0.000817 0.753530 Ni\n0.920924 0.079076 0.500000 Ni\n0.999183 0.505789 0.246470 Ni\n0.586272 0.413728 0.500000 Ni\n0.756953 0.963855 0.889042 O\n0.512843 0.705677 0.614156 O\n0.399193 0.858118 0.111394 O\n0.294323 0.487157 0.385844 O\n0.036145 0.243047 0.110958 O\n0.141882 0.600807 0.888606 O\n0.881591 0.378259 0.613558 O\n0.946571 0.757671 0.389290 O\n0.621741 0.118409 0.386442 O\n0.707017 0.533696 0.108492 O\n0.466304 0.292983 0.891508 O\n0.242329 0.053429 0.610710 O\n",
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"formula_full": "Li3 Mn2 Ni5 O12",
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{
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"structure_string": "Ba1 Sr1 Ce1 V1 O6\n1.0\n0.000000 -4.190327 -4.190327\n4.190327 0.000000 -4.190327\n4.190327 -4.190327 -0.000000\nBa Sr Ce V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 V\n0.733690 0.266310 0.266310 O\n0.266310 0.733690 0.733690 O\n0.733690 0.266310 0.733690 O\n0.266310 0.733690 0.266310 O\n0.733690 0.733690 0.266310 O\n0.266310 0.266310 0.733690 O\n",
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{
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"created_at": "2022-09-04T14:39:30.830719Z",
"structure_string": "Mn2 Cu4 Si2 S8\n1.0\n6.184217 0.000000 0.000000\n0.000000 6.413332 0.000000\n0.000000 0.000000 7.507456\nMn Cu Si S\n2 4 2 8\ndirect\n0.330326 0.154826 0.000000 Mn\n0.830326 0.845174 0.500000 Mn\n0.320565 0.677513 0.748293 Cu\n0.820565 0.322487 0.751707 Cu\n0.320565 0.677513 0.251707 Cu\n0.820565 0.322487 0.248293 Cu\n0.330838 0.175576 0.500000 Si\n0.830838 0.824424 0.000000 Si\n0.981642 0.187655 0.500000 S\n0.481642 0.812345 0.000000 S\n0.449991 0.336086 0.266896 S\n0.949991 0.663914 0.233104 S\n0.941182 0.143082 0.000000 S\n0.441182 0.856918 0.500000 S\n0.449991 0.336086 0.733104 S\n0.949991 0.663914 0.766896 S\n",
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{
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"structure_string": "Cd9 I18\n1.0\n2.166342 -3.752215 0.000000\n2.166342 3.752215 0.000000\n0.000000 0.000000 67.077531\nCd I\n9 18\ndirect\n0.000000 0.000000 0.000000 Cd\n0.666667 0.333333 0.111158 Cd\n0.000000 0.000000 0.777808 Cd\n0.000000 0.000000 0.444510 Cd\n0.666667 0.333333 0.333359 Cd\n0.333333 0.666667 0.666641 Cd\n0.000000 0.000000 0.555490 Cd\n0.000000 0.000000 0.222192 Cd\n0.333333 0.666667 0.888842 Cd\n0.666667 0.333333 0.863229 I\n0.000000 0.000000 0.307604 I\n0.333333 0.666667 0.359105 I\n0.000000 0.000000 0.914677 I\n0.666667 0.333333 0.418767 I\n0.666667 0.333333 0.752053 I\n0.333333 0.666667 0.470259 I\n0.000000 0.000000 0.692396 I\n0.333333 0.666667 0.136771 I\n0.333333 0.666667 0.247947 I\n0.666667 0.333333 0.640895 I\n0.000000 0.000000 0.085323 I\n0.666667 0.333333 0.196512 I\n0.333333 0.666667 0.025727 I\n0.333333 0.666667 0.581233 I\n0.666667 0.333333 0.974273 I\n0.333333 0.666667 0.803488 I\n0.666667 0.333333 0.529741 I\n",
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{
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{
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{
"id": "mp-1206575",
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"structure_string": "Ba1 Gd1 Fe1 Cu1 O5\n1.0\n3.906375 0.000000 0.000000\n0.000000 3.906375 0.000000\n0.000000 0.000000 7.989960\nBa Gd Fe Cu O\n1 1 1 1 5\ndirect\n0.500000 0.500000 0.744385 Ba\n0.500000 0.500000 0.209022 Gd\n0.000000 0.000000 0.451308 Fe\n0.000000 0.000000 0.997635 Cu\n0.500000 0.000000 0.018169 O\n0.000000 0.500000 0.018169 O\n0.500000 0.000000 0.382207 O\n0.000000 0.500000 0.382207 O\n0.000000 0.000000 0.684900 O\n",
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}