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{
"id": "mp-777353",
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"structure_string": "Li12 Mn4 B32 O60\n1.0\n11.366379 0.000000 0.000000\n0.000000 9.302865 0.000000\n0.000000 0.077975 11.966854\nLi Mn B O\n12 4 32 60\ndirect\n0.074472 0.076937 0.583584 Li\n0.667704 0.101148 0.549019 Li\n0.425528 0.076937 0.083584 Li\n0.832296 0.101148 0.049019 Li\n0.176031 0.476090 0.714334 Li\n0.323969 0.476090 0.214334 Li\n0.676031 0.523910 0.785666 Li\n0.823969 0.523910 0.285666 Li\n0.167704 0.898852 0.950981 Li\n0.574472 0.923063 0.916416 Li\n0.332296 0.898852 0.450981 Li\n0.925528 0.923063 0.416416 Li\n0.163577 0.247674 0.976825 Mn\n0.336423 0.247674 0.476825 Mn\n0.663577 0.752326 0.523175 Mn\n0.836423 0.752326 0.023175 Mn\n0.335647 0.103940 0.884446 B\n0.164353 0.103940 0.384446 B\n0.745720 0.136844 0.785991 B\n0.754280 0.136844 0.285991 B\n0.533065 0.176399 0.814316 B\n0.966935 0.176399 0.314316 B\n0.944885 0.189449 0.848527 B\n0.354261 0.223444 0.703985 B\n0.555115 0.189449 0.348527 B\n0.145739 0.223444 0.203985 B\n0.880046 0.278982 0.666409 B\n0.619954 0.278982 0.166409 B\n0.600152 0.345455 0.967122 B\n0.899848 0.345455 0.467122 B\n0.280419 0.508490 0.909518 B\n0.219581 0.508490 0.409518 B\n0.780419 0.491510 0.590482 B\n0.719581 0.491510 0.090482 B\n0.100152 0.654545 0.532878 B\n0.399848 0.654545 0.032878 B\n0.380046 0.721018 0.833591 B\n0.119954 0.721018 0.333591 B\n0.854261 0.776556 0.796015 B\n0.444885 0.810551 0.651473 B\n0.645739 0.776556 0.296015 B\n0.055115 0.810551 0.151473 B\n0.033065 0.823601 0.685684 B\n0.466935 0.823601 0.185684 B\n0.245720 0.863156 0.714009 B\n0.254280 0.863156 0.214009 B\n0.835647 0.896060 0.615554 B\n0.664353 0.896060 0.115554 B\n0.455482 0.093668 0.894001 O\n0.265895 0.074180 0.975257 O\n0.636405 0.082159 0.807145 O\n0.044518 0.093668 0.394001 O\n0.234105 0.074180 0.475257 O\n0.863595 0.082159 0.307145 O\n0.826275 0.152795 0.873781 O\n0.284687 0.163560 0.789721 O\n0.673725 0.152795 0.373781 O\n0.215313 0.163560 0.289721 O\n0.022808 0.159993 0.929736 O\n0.477192 0.159993 0.429736 O\n0.778013 0.174666 0.679184 O\n0.474026 0.204177 0.706836 O\n0.721987 0.174666 0.179184 O\n0.025974 0.204177 0.206837 O\n0.293006 0.298066 0.623977 O\n0.931343 0.259286 0.555251 O\n0.206994 0.298066 0.123977 O\n0.972680 0.247910 0.746953 O\n0.568657 0.259286 0.055251 O\n0.527320 0.247910 0.246953 O\n0.569412 0.320236 0.858740 O\n0.930588 0.320236 0.358740 O\n0.185806 0.421861 0.892423 O\n0.314194 0.421861 0.392423 O\n0.827494 0.423096 0.682750 O\n0.671580 0.466546 0.983870 O\n0.672506 0.423096 0.182750 O\n0.828420 0.466546 0.483870 O\n0.171580 0.533454 0.516130 O\n0.327494 0.576904 0.817250 O\n0.328420 0.533454 0.016130 O\n0.172506 0.576904 0.317250 O\n0.685806 0.578139 0.607577 O\n0.814194 0.578139 0.107577 O\n0.069412 0.679764 0.641260 O\n0.430588 0.679764 0.141260 O\n0.472680 0.752090 0.753047 O\n0.431343 0.740714 0.944749 O\n0.027320 0.752090 0.253047 O\n0.793006 0.701934 0.876023 O\n0.068657 0.740714 0.444749 O\n0.706994 0.701934 0.376023 O\n0.974026 0.795823 0.793164 O\n0.278013 0.825334 0.820816 O\n0.525974 0.795823 0.293164 O\n0.221987 0.825334 0.320816 O\n0.522808 0.840007 0.570264 O\n0.977192 0.840007 0.070264 O\n0.784687 0.836440 0.710279 O\n0.326275 0.847205 0.626219 O\n0.715313 0.836440 0.210279 O\n0.173725 0.847205 0.126219 O\n0.136405 0.917841 0.692855 O\n0.765895 0.925820 0.524743 O\n0.955482 0.906332 0.605999 O\n0.363595 0.917841 0.192855 O\n0.734105 0.925820 0.024743 O\n0.544518 0.906332 0.105999 O\n",
"nsites": 108,
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"elements": [
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],
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"density": 2.111424463821956,
"density_atomic": 0.08535027234799855,
"volume": 1265.3738181367687,
"volume_molar": 7.055795598924317,
"formula_full": "Li12 Mn4 B32 O60",
"formula_reduced": "Li3MnB8O15",
"formula_anonymous": "AB3C8D15",
"energy": -857.7282724800001,
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"spacegroup": 14
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{
"id": "mp-778274",
"created_at": "2022-09-04T14:47:13.713849Z",
"structure_string": "Dy10 Ti10 O34\n1.0\n3.858705 0.000000 0.000000\n0.000000 5.442359 0.000000\n0.000000 0.000000 31.648878\nDy Ti O\n10 10 34\ndirect\n0.000000 0.173116 0.016961 Dy\n0.000000 0.717856 0.698567 Dy\n0.000000 0.265787 0.793381 Dy\n0.000000 0.326621 0.571359 Dy\n0.000000 0.798113 0.891142 Dy\n0.500000 0.282144 0.198567 Dy\n0.500000 0.826884 0.516961 Dy\n0.500000 0.734213 0.293381 Dy\n0.500000 0.673379 0.071359 Dy\n0.500000 0.201887 0.391142 Dy\n0.000000 0.759382 0.205767 Ti\n0.000000 0.258430 0.296272 Ti\n0.000000 0.754089 0.382659 Ti\n0.000000 0.281330 0.469463 Ti\n0.500000 0.772239 0.619099 Ti\n0.500000 0.240618 0.705767 Ti\n0.500000 0.741570 0.796272 Ti\n0.500000 0.245911 0.882659 Ti\n0.500000 0.718670 0.969463 Ti\n0.000000 0.227761 0.119099 Ti\n0.000000 0.210740 0.716654 O\n0.000000 0.699033 0.797519 O\n0.000000 0.216526 0.872003 O\n0.000000 0.451201 0.069672 O\n0.000000 0.957490 0.082187 O\n0.000000 0.764414 0.964473 O\n0.000000 0.550918 0.160696 O\n0.000000 0.078082 0.176772 O\n0.000000 0.957812 0.266625 O\n0.000000 0.450778 0.241385 O\n0.500000 0.897848 0.850510 O\n0.500000 0.401349 0.824901 O\n0.500000 0.448658 0.007352 O\n0.500000 0.945829 0.018889 O\n0.500000 0.025754 0.928464 O\n0.500000 0.546196 0.912818 O\n0.500000 0.280253 0.125458 O\n0.500000 0.789260 0.216654 O\n0.500000 0.300967 0.297519 O\n0.500000 0.783474 0.372003 O\n0.500000 0.235586 0.464473 O\n0.500000 0.548799 0.569672 O\n0.500000 0.042510 0.582187 O\n0.500000 0.449082 0.660696 O\n0.500000 0.921918 0.676772 O\n0.500000 0.549222 0.741385 O\n0.500000 0.042188 0.766625 O\n0.000000 0.102152 0.350510 O\n0.000000 0.598651 0.324901 O\n0.000000 0.974246 0.428464 O\n0.000000 0.453804 0.412818 O\n0.000000 0.551342 0.507352 O\n0.000000 0.054171 0.518889 O\n0.000000 0.719747 0.625458 O\n",
"nsites": 54,
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"elements": [
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"density": 6.614888430731773,
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"formula_full": "Dy10 Ti10 O34",
"formula_reduced": "Dy5Ti5O17",
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"energy": -493.2493858799999,
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{
"id": "mp-1212876",
"created_at": "2022-09-04T14:47:13.783329Z",
"structure_string": "Er4 Si10 Rh6\n1.0\n-2.872570 4.956010 5.767087\n2.872570 -4.956010 5.767087\n2.872570 4.956010 -5.767087\nEr Si Rh\n4 10 6\ndirect\n0.636368 0.868450 0.767917 Er\n0.363632 0.131550 0.232083 Er\n0.100533 0.368450 0.732083 Er\n0.899467 0.631549 0.267917 Er\n0.276633 0.026633 0.750000 Si\n0.723367 0.973367 0.250000 Si\n0.723367 0.473367 0.750000 Si\n0.276633 0.526633 0.250000 Si\n0.450044 0.606387 0.843658 Si\n0.549956 0.393613 0.156342 Si\n0.762729 0.106387 0.656342 Si\n0.237271 0.893613 0.343658 Si\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.250241 0.639464 0.610777 Rh\n0.749759 0.360536 0.389223 Rh\n0.028687 0.139464 0.889223 Rh\n0.971313 0.860536 0.110777 Rh\n0.500000 0.750000 0.250000 Rh\n0.500000 0.250000 0.750000 Rh\n",
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"formula_full": "Er4 Si10 Rh6",
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{
"id": "mp-643022",
"created_at": "2022-09-04T14:47:13.789980Z",
"structure_string": "Rb6 H10 Pd2\n1.0\n7.828704 0.000000 0.000000\n0.000000 7.828704 0.000000\n0.000000 0.000000 6.109742\nRb H Pd\n6 10 2\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.183758 0.683758 0.500000 Rb\n0.816242 0.316242 0.500000 Rb\n0.683758 0.816242 0.500000 Rb\n0.316242 0.183758 0.500000 Rb\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.500000 H\n0.608999 0.108999 0.811700 H\n0.391001 0.891001 0.811700 H\n0.108999 0.391001 0.811700 H\n0.891001 0.608999 0.811700 H\n0.391001 0.891001 0.188300 H\n0.608999 0.108999 0.188300 H\n0.891001 0.608999 0.188300 H\n0.108999 0.391001 0.188300 H\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n",
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{
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"structure_string": "Ba2 Bi6 O11\n1.0\n2.242337 3.328408 0.000000\n-2.242337 3.328408 0.000000\n0.000000 0.982710 23.702790\nBa Bi O\n2 6 11\ndirect\n0.798270 0.798270 0.564130 Ba\n0.201730 0.201730 0.435870 Ba\n0.218211 0.218211 0.178842 Bi\n0.735840 0.735840 0.062762 Bi\n0.235769 0.235769 0.685937 Bi\n0.264160 0.264160 0.937238 Bi\n0.781789 0.781789 0.821158 Bi\n0.764231 0.764231 0.314063 Bi\n0.618193 0.618193 0.151854 O\n0.500000 0.500000 0.000000 O\n0.939212 0.939212 0.236482 O\n0.146545 0.146545 0.088368 O\n0.853455 0.853455 0.911632 O\n0.381807 0.381807 0.848146 O\n0.060788 0.060788 0.763518 O\n0.632437 0.632437 0.670087 O\n0.162240 0.162240 0.576981 O\n0.837760 0.837760 0.423019 O\n0.367563 0.367563 0.329913 O\n",
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{
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"structure_string": "Sr1 Mg14 Bi1 O16\n1.0\n8.801160 0.000000 0.000000\n0.000000 8.991336 0.000000\n-0.000000 0.000000 4.534010\nSr Mg Bi O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.244950 0.500000 Mg\n0.000000 0.755050 0.500000 Mg\n0.500000 0.248972 0.500000 Mg\n0.500000 0.751028 0.500000 Mg\n0.262033 0.000000 0.500000 Mg\n0.264236 0.500000 0.500000 Mg\n0.737967 0.000000 0.500000 Mg\n0.735764 0.500000 0.500000 Mg\n0.264185 0.246956 -0.000000 Mg\n0.264185 0.753044 0.000000 Mg\n0.735815 0.246956 -0.000000 Mg\n0.735815 0.753044 0.000000 Mg\n0.000000 0.500000 0.000000 Bi\n0.273114 0.000000 0.000000 O\n0.270895 0.500000 0.000000 O\n0.726886 0.000000 -0.000000 O\n0.729105 0.500000 -0.000000 O\n0.249611 0.250627 0.500000 O\n0.249611 0.749373 0.500000 O\n0.750389 0.250627 0.500000 O\n0.750389 0.749373 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.250762 -0.000000 O\n0.000000 0.749238 0.000000 O\n0.500000 0.251719 -0.000000 O\n0.500000 0.748281 0.000000 O\n",
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{
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"structure_string": "Tl1 Ni2 S2\n1.0\n-1.898217 1.898217 6.347946\n1.898217 -1.898217 6.347946\n1.898217 1.898217 -6.347946\nTl Ni S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.344697 0.344697 0.000000 S\n0.655303 0.655303 0.000000 S\n",
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{
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