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{
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{
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{
"id": "mp-1047851",
"created_at": "2022-09-04T14:45:34.999236Z",
"structure_string": "Ba2 Ti4 Tl2 Zn3 O12\n1.0\n-1.939114 1.939114 23.043394\n1.939114 -1.939114 23.043394\n1.939114 1.939114 -23.043394\nBa Ti Tl Zn O\n2 4 2 3 12\ndirect\n0.173213 0.173213 0.000000 Ba\n0.826787 0.826787 0.000000 Ba\n0.529444 0.529444 0.000000 Ti\n0.388668 0.388668 0.000000 Ti\n0.611332 0.611332 0.000000 Ti\n0.470556 0.470556 0.000000 Ti\n0.724842 0.724842 0.000000 Tl\n0.275158 0.275158 0.000000 Tl\n0.078750 0.078750 0.000000 Zn\n0.921250 0.921250 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.900734 0.400734 0.500000 O\n0.031917 0.531917 0.500000 O\n0.225710 0.225710 0.000000 O\n0.468083 0.968083 0.500000 O\n0.774290 0.774290 0.000000 O\n0.599266 0.099266 0.500000 O\n0.099266 0.599266 0.500000 O\n0.350035 0.350035 0.000000 O\n0.400734 0.900734 0.500000 O\n0.531917 0.031917 0.500000 O\n0.968083 0.468083 0.500000 O\n0.649965 0.649965 0.000000 O\n",
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{
"id": "mp-1046267",
"created_at": "2022-09-04T14:39:41.465372Z",
"structure_string": "Ba2 Ti3 Tl2 Zn2 O10\n1.0\n3.867134 0.000000 0.000000\n0.000279 3.879864 0.000000\n-1.144992 -0.947763 19.907527\nBa Ti Tl Zn O\n2 3 2 2 10\ndirect\n0.113475 0.170059 0.320973 Ba\n0.778773 0.815616 0.676725 Ba\n0.337226 0.338254 0.820431 Ti\n0.574448 0.613472 0.178281 Ti\n0.357745 0.587371 0.001704 Ti\n0.707454 0.723605 0.439863 Tl\n0.252173 0.265007 0.557697 Tl\n0.862736 0.857256 0.895105 Zn\n0.042705 0.092187 0.103153 Zn\n0.351546 0.841646 0.845098 O\n0.307758 0.331109 0.731177 O\n0.845799 0.321843 0.842667 O\n0.806808 0.749291 0.554061 O\n0.827843 0.620843 0.981187 O\n0.071597 0.603118 0.151612 O\n0.579097 0.636370 0.267718 O\n0.595937 0.107765 0.159023 O\n0.274736 0.236068 0.443221 O\n0.313233 0.107082 0.021271 O\n",
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"formula_full": "Ba2 Ti3 Tl2 Zn2 O10",
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{
"id": "mp-1046020",
"created_at": "2022-09-04T14:42:00.639998Z",
"structure_string": "Ba2 Y1 Ti2 Tl1 O7\n1.0\n3.954180 0.000000 0.000000\n0.000000 3.954180 0.000000\n0.000000 0.000000 13.215202\nBa Y Ti Tl O\n2 1 2 1 7\ndirect\n0.000000 0.000000 0.193805 Ba\n0.000000 0.000000 0.806195 Ba\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.367424 Ti\n0.500000 0.500000 0.632576 Ti\n0.500000 0.500000 0.000000 Tl\n0.500000 0.500000 0.223179 O\n0.500000 0.000000 0.388842 O\n0.000000 0.500000 0.388842 O\n0.000000 0.500000 0.611158 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.611158 O\n0.500000 0.500000 0.776821 O\n",
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{
"id": "mp-1048072",
"created_at": "2022-09-04T14:44:27.448226Z",
"structure_string": "Ba2 Ti4 Tl2 O12\n1.0\n3.416294 0.000000 0.000000\n-0.006038 3.454433 0.000000\n-0.634297 -1.620327 26.841071\nBa Ti Tl O\n2 4 2 12\ndirect\n0.176514 0.160506 0.331901 Ba\n0.807731 0.836651 0.673273 Ba\n0.559856 0.555429 0.091463 Ti\n0.249093 0.397798 0.799200 Ti\n0.600496 0.607177 0.210068 Ti\n0.538483 0.435067 0.905069 Ti\n0.730078 0.723376 0.449525 Tl\n0.270024 0.277412 0.553177 Tl\n0.812431 0.379006 0.758863 O\n0.065585 0.568359 0.121357 O\n0.230573 0.225492 0.454587 O\n0.531917 0.948126 0.933401 O\n0.767481 0.772941 0.543957 O\n0.586022 0.095288 0.184843 O\n0.106007 0.623021 0.244690 O\n0.303021 0.320511 0.639397 O\n0.407439 0.904413 0.814867 O\n0.555800 0.041925 0.062424 O\n0.026891 0.425315 0.872081 O\n0.686026 0.675425 0.363844 O\n",
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{
"id": "mp-1046030",
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"structure_string": "Ba2 Ti2 Tl1 O7\n1.0\n3.806019 0.000000 0.000000\n0.000000 3.806019 0.000000\n0.000000 0.000000 13.358169\nBa Ti Tl O\n2 2 1 7\ndirect\n0.500000 0.500000 0.701389 Ba\n0.500000 0.500000 0.298611 Ba\n0.000000 0.000000 0.878912 Ti\n0.000000 0.000000 0.121088 Ti\n0.000000 0.000000 0.500000 Tl\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.859959 O\n0.500000 0.000000 0.859959 O\n0.000000 0.500000 0.140041 O\n0.500000 0.000000 0.140041 O\n0.000000 0.000000 0.660129 O\n0.000000 0.000000 0.339871 O\n",
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{
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"structure_string": "Ba2 Ti3 Tl2 O10\n1.0\n3.993730 0.000000 0.000000\n-0.000031 3.997463 0.000000\n-0.051086 -0.291676 16.456806\nBa Ti Tl O\n2 3 2 10\ndirect\n0.765535 0.777182 0.261053 Ba\n0.291620 0.293399 0.738192 Ba\n0.815676 0.802177 0.859652 Ti\n0.261502 0.246660 0.135605 Ti\n0.718749 0.317519 0.995708 Ti\n0.279146 0.277453 0.438960 Tl\n0.830647 0.785524 0.585964 Tl\n0.767786 0.301361 0.869163 O\n0.766864 0.792949 0.724055 O\n0.260389 0.799946 0.845231 O\n0.113949 0.285784 0.584907 O\n0.274921 0.308024 0.009260 O\n0.764195 0.297298 0.114174 O\n0.273412 0.308362 0.248235 O\n0.260839 0.802800 0.141542 O\n0.635643 0.778271 0.467366 O\n0.768661 0.806586 0.973987 O\n",
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{
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"structure_string": "Ba6 Ti6 O18\n1.0\n2.920333 -5.008701 0.000000\n2.920333 5.008701 0.000000\n0.000000 0.000000 14.142081\nBa Ti O\n6 6 18\ndirect\n0.348996 0.681647 0.403844 Ba\n0.681647 0.348996 0.596156 Ba\n0.651004 0.318353 0.903844 Ba\n0.999568 0.000432 0.250000 Ba\n0.000432 0.999568 0.750000 Ba\n0.318353 0.651004 0.096156 Ba\n0.358095 0.694397 0.654229 Ti\n0.694397 0.358095 0.345771 Ti\n0.970648 0.970648 0.000000 Ti\n0.305603 0.641905 0.845771 Ti\n0.029352 0.029352 0.500000 Ti\n0.641905 0.305603 0.154229 Ti\n0.166076 0.835726 0.919706 O\n0.836603 0.673765 0.080685 O\n0.518738 0.031640 0.246175 O\n0.832596 0.664673 0.419157 O\n0.835726 0.166076 0.080294 O\n0.163397 0.326235 0.580685 O\n0.664673 0.832596 0.580843 O\n0.968360 0.481262 0.253825 O\n0.479831 0.520169 0.750000 O\n0.164274 0.833924 0.580294 O\n0.335327 0.167404 0.080843 O\n0.520169 0.479831 0.250000 O\n0.673765 0.836603 0.919315 O\n0.833924 0.164274 0.419706 O\n0.326235 0.163397 0.419315 O\n0.481262 0.968360 0.746175 O\n0.031640 0.518738 0.753825 O\n0.167404 0.335327 0.919157 O\n",
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{
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"structure_string": "Ba2 Ti28 O56\n1.0\n8.517982 0.000000 0.000000\n-3.910795 9.632974 0.000000\n-1.482234 -2.055932 13.370497\nBa Ti O\n2 28 56\ndirect\n0.715255 0.786214 0.714386 Ba\n0.284745 0.213786 0.285614 Ba\n0.313525 0.484284 0.834999 Ti\n0.165894 0.625851 0.693030 Ti\n0.037181 0.138041 0.851354 Ti\n0.884640 0.271762 0.705949 Ti\n0.546943 0.295806 0.728105 Ti\n0.261411 0.581108 0.441634 Ti\n0.394513 0.430514 0.582046 Ti\n0.265279 0.942308 0.740255 Ti\n0.119493 0.082945 0.598164 Ti\n0.967301 0.224719 0.458969 Ti\n0.032699 0.775281 0.541031 Ti\n0.880507 0.917055 0.401836 Ti\n0.738589 0.418892 0.558366 Ti\n0.605487 0.569486 0.417954 Ti\n0.115360 0.728238 0.294051 Ti\n0.962819 0.861959 0.148646 Ti\n0.834106 0.374149 0.306970 Ti\n0.686475 0.515716 0.165001 Ti\n0.734721 0.057692 0.259745 Ti\n0.604918 0.197325 0.117336 Ti\n0.457138 0.341715 0.977771 Ti\n0.453057 0.704194 0.271895 Ti\n0.313860 0.844454 0.133929 Ti\n0.171570 0.986867 0.990765 Ti\n0.828430 0.013133 0.009235 Ti\n0.686140 0.155546 0.866071 Ti\n0.542862 0.658285 0.022229 Ti\n0.395082 0.802675 0.882664 Ti\n0.198137 0.615679 0.835007 O\n0.098706 0.320124 0.803548 O\n0.956742 0.460621 0.660552 O\n0.457589 0.369935 0.834450 O\n0.318885 0.516150 0.691145 O\n0.112556 0.050261 0.740823 O\n0.973707 0.195280 0.598746 O\n0.481732 0.614510 0.529087 O\n0.620285 0.473293 0.668368 O\n0.762118 0.323633 0.811195 O\n0.475314 0.105918 0.771322 O\n0.333858 0.246781 0.628621 O\n0.190876 0.387504 0.481400 O\n0.043258 0.539379 0.339448 O\n0.051470 0.758351 0.693342 O\n0.909574 0.900378 0.551973 O\n0.381812 0.809168 0.739481 O\n0.234547 0.950380 0.596549 O\n0.948530 0.241649 0.306658 O\n0.090426 0.099622 0.448027 O\n0.809124 0.612496 0.518600 O\n0.811102 0.092724 0.762905 O\n0.518268 0.385490 0.470913 O\n0.669403 0.243017 0.620937 O\n0.379715 0.526707 0.331632 O\n0.026293 0.804720 0.401254 O\n0.173747 0.655257 0.549669 O\n0.887444 0.949739 0.259177 O\n0.826253 0.344743 0.450331 O\n0.681115 0.483850 0.308855 O\n0.542411 0.630065 0.165550 O\n0.330597 0.756983 0.379063 O\n0.188898 0.907276 0.237095 O\n0.051499 0.043072 0.099149 O\n0.905817 0.182365 0.954050 O\n0.901294 0.679876 0.196452 O\n0.765453 0.049620 0.403451 O\n0.618188 0.190832 0.260519 O\n0.480127 0.327170 0.123658 O\n0.342134 0.473386 0.976962 O\n0.801863 0.384321 0.164993 O\n0.657866 0.526614 0.023038 O\n0.666142 0.753219 0.371379 O\n0.524686 0.894082 0.228678 O\n0.384243 0.035720 0.092572 O\n0.242877 0.176500 0.948850 O\n0.237882 0.676367 0.188805 O\n0.094183 0.817635 0.045950 O\n0.948501 0.956928 0.900851 O\n0.744369 0.084357 0.120392 O\n0.600864 0.227655 0.977070 O\n0.399136 0.772345 0.022930 O\n0.255631 0.915643 0.879608 O\n0.757123 0.823500 0.051150 O\n0.615757 0.964280 0.907428 O\n0.519873 0.672830 0.876342 O\n",
"nsites": 86,
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"elements": [
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],
"chemical_system": "Ba-O-Ti",
"density": 3.8004343474864473,
"density_atomic": 0.07838875994224903,
"volume": 1097.0960640703893,
"volume_molar": 7.682403401248678,
"formula_full": "Ba2 Ti28 O56",
"formula_reduced": "BaTi14O28",
"formula_anonymous": "AB14C28",
"energy": -799.62131714,
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"formation_energy": null,
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"energy_uncorrected": -761.14931714,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:34.432000Z",
"spacegroup": 2
},
{
"id": "mp-504457",
"created_at": "2022-09-04T14:41:59.693132Z",
"structure_string": "Ba2 Ti12 O26\n1.0\n7.571155 0.000000 0.000000\n3.728416 6.651192 0.000000\n2.680505 1.972131 9.435494\nBa Ti O\n2 12 26\ndirect\n0.676219 0.031160 0.131731 Ba\n0.323781 0.968840 0.868269 Ba\n0.207457 0.460352 0.018615 Ti\n0.130780 0.275305 0.496218 Ti\n0.920883 0.914926 0.768972 Ti\n0.318068 0.627864 0.248513 Ti\n0.792543 0.539648 0.981385 Ti\n0.247672 0.491395 0.719974 Ti\n0.407021 0.845656 0.496148 Ti\n0.681932 0.372136 0.751487 Ti\n0.752328 0.508605 0.280026 Ti\n0.079117 0.085074 0.231028 Ti\n0.869220 0.724695 0.503782 Ti\n0.592979 0.154344 0.503852 Ti\n0.168776 0.011284 0.612014 O\n0.562806 0.674093 0.141041 O\n0.982954 0.276921 0.365941 O\n0.118902 0.554587 0.391139 O\n0.367310 0.459736 0.127682 O\n0.154083 0.708920 0.861172 O\n0.831224 0.988716 0.387986 O\n0.127449 0.869603 0.147773 O\n0.259851 0.171584 0.109050 O\n0.017046 0.723079 0.634059 O\n0.723353 0.150522 0.639373 O\n0.632690 0.540264 0.872318 O\n0.690877 0.710901 0.376362 O\n0.944153 0.582240 0.116742 O\n0.276647 0.849478 0.360627 O\n0.602137 0.873990 0.599402 O\n0.740149 0.828416 0.890950 O\n0.309123 0.289099 0.623638 O\n0.452292 0.586561 0.625894 O\n0.397863 0.126010 0.400598 O\n0.881098 0.445413 0.608861 O\n0.872551 0.130397 0.852227 O\n0.845917 0.291080 0.138828 O\n0.055847 0.417760 0.883258 O\n0.547708 0.413439 0.374106 O\n0.437194 0.325907 0.858959 O\n",
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{
"id": "mp-644497",
"created_at": "2022-09-04T14:43:59.860274Z",
"structure_string": "Ba1 Ti1 O3\n1.0\n3.294399 -4.473655 0.000000\n3.294399 4.473655 0.000000\n0.000000 0.000000 3.784210\nBa Ti O\n1 1 3\ndirect\n0.644134 0.644134 0.000000 Ba\n0.105801 0.105801 0.500000 Ti\n0.382081 0.382081 0.500000 O\n0.788963 0.099021 0.500000 O\n0.099021 0.788963 0.500000 O\n",
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"formula_full": "Ba1 Ti1 O3",
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"energy": -38.54837687,
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]
}