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{
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"structure_string": "Ba2 Ti2 Fe2 As4 O1\n1.0\n-2.044955 2.044955 14.436260\n2.044955 -2.044955 14.436260\n2.044955 2.044955 -14.436260\nBa Ti Fe As O\n2 2 2 4 1\ndirect\n0.871741 0.871741 0.000000 Ba\n0.128259 0.128259 0.000000 Ba\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.693618 0.693618 0.000000 As\n0.306382 0.306382 0.000000 As\n0.438240 0.438240 0.000000 As\n0.561760 0.561760 0.000000 As\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Ba2 Ti2 Fe2 As4 O1",
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{
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"created_at": "2022-09-04T14:46:36.476124Z",
"structure_string": "Ba2 Ti2 Cu8 P8 O34\n1.0\n9.713672 0.000000 0.000000\n0.000000 9.713672 0.000000\n0.000000 0.000000 7.248581\nBa Ti Cu P O\n2 2 8 8 34\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.975295 Ti\n0.500000 0.000000 0.024705 Ti\n0.767628 0.512024 0.404584 Cu\n0.232372 0.487976 0.404584 Cu\n0.732372 0.012024 0.595416 Cu\n0.267628 0.987976 0.595416 Cu\n0.512024 0.767628 0.595416 Cu\n0.487976 0.232372 0.595416 Cu\n0.012024 0.732372 0.404584 Cu\n0.987976 0.267628 0.404584 Cu\n0.780767 0.307151 0.737615 P\n0.219233 0.692849 0.737615 P\n0.719233 0.807151 0.262385 P\n0.280767 0.192849 0.262385 P\n0.307151 0.780767 0.262385 P\n0.692849 0.219233 0.262385 P\n0.807151 0.719233 0.737615 P\n0.192849 0.280767 0.737615 P\n0.848996 0.364386 0.554701 O\n0.151004 0.635614 0.554701 O\n0.651004 0.864386 0.445299 O\n0.348996 0.135614 0.445299 O\n0.364386 0.848996 0.445299 O\n0.635614 0.151004 0.445299 O\n0.864386 0.651004 0.554701 O\n0.135614 0.348996 0.554701 O\n0.624537 0.337710 0.731837 O\n0.375463 0.662290 0.731837 O\n0.875463 0.837710 0.268163 O\n0.124537 0.162290 0.268163 O\n0.337710 0.624537 0.268163 O\n0.662290 0.375463 0.268163 O\n0.837710 0.875463 0.731837 O\n0.162290 0.124537 0.731837 O\n0.838537 0.386827 0.904030 O\n0.161463 0.613173 0.904030 O\n0.661463 0.886827 0.095970 O\n0.338537 0.113173 0.095970 O\n0.386827 0.838537 0.095970 O\n0.613173 0.161463 0.095970 O\n0.886827 0.661463 0.904030 O\n0.113173 0.338537 0.904030 O\n0.000000 0.500000 0.210293 O\n0.500000 0.000000 0.789707 O\n0.818009 0.152973 0.751972 O\n0.181991 0.847027 0.751972 O\n0.681991 0.652973 0.248028 O\n0.318009 0.347027 0.248028 O\n0.152973 0.818009 0.248028 O\n0.847027 0.181991 0.248028 O\n0.652973 0.681991 0.751972 O\n0.347027 0.318009 0.751972 O\n",
"nsites": 54,
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"elements": [
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],
"chemical_system": "Ba-Cu-O-P-Ti",
"density": 4.05585473816672,
"density_atomic": 0.07895395580702626,
"volume": 683.9429316497203,
"volume_molar": 7.627408530003102,
"formula_full": "Ba2 Ti2 Cu8 P8 O34",
"formula_reduced": "BaTiCu4P4O17",
"formula_anonymous": "ABC4D4E17",
"energy": -393.73032772,
"energy_per_atom": -7.291302365185185,
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"band_gap": 0.2743000000000002,
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"updated_at": "2021-11-28T01:37:42.182000Z",
"spacegroup": 90
},
{
"id": "mp-1046011",
"created_at": "2022-09-04T14:42:57.479967Z",
"structure_string": "Ba2 Ti2 Al1 Tl1 O7\n1.0\n2.632211 -2.633559 0.000000\n2.632211 2.633559 0.000000\n0.000000 0.000000 14.958362\nBa Ti Al Tl O\n2 2 1 1 7\ndirect\n0.501483 0.498517 0.169643 Ba\n0.501483 0.498517 0.830357 Ba\n0.001410 0.998590 0.370097 Ti\n0.001410 0.998590 0.629903 Ti\n0.510689 0.489311 0.500000 Al\n0.001384 0.998616 0.000000 Tl\n0.001667 0.998333 0.249923 O\n0.499273 0.001228 0.417720 O\n0.998772 0.500727 0.417720 O\n0.998772 0.500727 0.582280 O\n0.501431 0.498569 0.000000 O\n0.499273 0.001228 0.582280 O\n0.001667 0.998333 0.750077 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Al-Ba-O-Ti-Tl",
"density": 5.715004852077932,
"density_atomic": 0.0626852793239736,
"volume": 207.3852129271478,
"volume_molar": 9.606945721460429,
"formula_full": "Ba2 Ti2 Al1 Tl1 O7",
"formula_reduced": "Ba2Ti2AlTlO7",
"formula_anonymous": "ABC2D2E7",
"energy": -94.92761039,
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"updated_at": "2021-11-28T01:36:00.790000Z",
"spacegroup": 38
},
{
"id": "mp-1249385",
"created_at": "2022-09-04T14:41:18.810055Z",
"structure_string": "Ba2 Ti2 Al1 Tl1 O7\n1.0\n3.838750 0.075567 -0.101248\n0.076207 3.845564 -0.100296\n-0.416454 -0.422822 14.571999\nBa Ti Al Tl O\n2 2 1 1 7\ndirect\n0.517537 0.523369 0.171423 Ba\n0.466180 0.465206 0.831530 Ba\n0.069017 0.075590 0.375787 Ti\n0.933268 0.925256 0.623355 Ti\n0.497859 0.497164 0.500543 Al\n0.988868 0.990988 0.999613 Tl\n0.029781 0.037207 0.254333 O\n0.121091 0.592501 0.418000 O\n0.584564 0.124895 0.417574 O\n0.419795 0.878585 0.581272 O\n0.514695 0.515461 0.002487 O\n0.888738 0.409504 0.579251 O\n0.968604 0.964275 0.744830 O\n",
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"elements": [
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],
"chemical_system": "Al-Ba-O-Ti-Tl",
"density": 5.5199942778250115,
"density_atomic": 0.060546297357277956,
"volume": 214.7117258597703,
"volume_molar": 9.946340276538992,
"formula_full": "Ba2 Ti2 Al1 Tl1 O7",
"formula_reduced": "Ba2Ti2AlTlO7",
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"energy": -95.99353837,
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"updated_at": "2021-11-28T01:35:14.005000Z",
"spacegroup": 8
},
{
"id": "mp-757751",
"created_at": "2022-09-04T14:48:17.388642Z",
"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",
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"elements": [
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"volume": 1097.0960640703893,
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"formula_full": "Ba2 Ti28 O56",
"formula_reduced": "BaTi14O28",
"formula_anonymous": "AB14C28",
"energy": -799.62131714,
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"updated_at": "2021-11-28T01:38:34.432000Z",
"spacegroup": 2
},
{
"id": "mp-773131",
"created_at": "2022-09-04T14:40:53.510623Z",
"structure_string": "Ba2 Ti28 O56\n1.0\n8.485685 0.000000 0.000000\n-3.783844 9.726101 0.000000\n-1.219720 -2.038562 13.306729\nBa Ti O\n2 28 56\ndirect\n0.214643 0.285595 0.213822 Ba\n0.785357 0.714405 0.786178 Ba\n0.470459 0.734168 0.289120 Ti\n0.616359 0.595700 0.434092 Ti\n0.509347 0.649035 0.032013 Ti\n0.371187 0.792906 0.887809 Ti\n0.052638 0.782534 0.537189 Ti\n0.327965 0.489766 0.823263 Ti\n0.490653 0.350965 0.967987 Ti\n0.196699 0.638599 0.680421 Ti\n0.628813 0.207094 0.112191 Ti\n0.237857 0.559918 0.425343 Ti\n0.383641 0.404300 0.565908 Ti\n0.953204 0.840385 0.134730 Ti\n0.096440 0.697359 0.276912 Ti\n0.529541 0.265832 0.710880 Ti\n0.762143 0.440082 0.574657 Ti\n0.903560 0.302641 0.723088 Ti\n0.046796 0.159615 0.865270 Ti\n0.325946 0.878974 0.146682 Ti\n0.186552 0.016861 0.997425 Ti\n0.672035 0.510234 0.176737 Ti\n0.947362 0.217466 0.462811 Ti\n0.803301 0.361401 0.319579 Ti\n0.082443 0.077775 0.603093 Ti\n0.241387 0.941244 0.742131 Ti\n0.917557 0.922225 0.396907 Ti\n0.758613 0.058756 0.257869 Ti\n0.813448 0.983139 0.002575 Ti\n0.674054 0.121026 0.853318 Ti\n0.600698 0.820928 0.963220 O\n0.618512 0.566537 0.574767 O\n0.330830 0.846460 0.287405 O\n0.473380 0.705227 0.430215 O\n0.445882 0.743563 0.140853 O\n0.583591 0.594714 0.283295 O\n0.263194 0.816877 0.627934 O\n0.411160 0.675336 0.770455 O\n0.553003 0.532345 0.911750 O\n0.588840 0.324664 0.229545 O\n0.157386 0.757047 0.797608 O\n0.303538 0.614593 0.939506 O\n0.446997 0.467655 0.088250 O\n0.979805 0.832318 0.283205 O\n0.122908 0.690527 0.426450 O\n0.265913 0.548241 0.569382 O\n0.381488 0.433463 0.425233 O\n0.094549 0.727591 0.136268 O\n0.236493 0.577936 0.278491 O\n0.526620 0.294773 0.569785 O\n0.416409 0.405286 0.716705 O\n0.554118 0.256437 0.859147 O\n0.965703 0.611298 0.605496 O\n0.826725 0.752086 0.458039 O\n0.256244 0.322977 0.889086 O\n0.538944 0.039633 0.173905 O\n0.110735 0.468088 0.745861 O\n0.399302 0.179072 0.036780 O\n0.034297 0.388702 0.394504 O\n0.743756 0.677023 0.110914 O\n0.889265 0.531912 0.254139 O\n0.173275 0.247914 0.541961 O\n0.311617 0.109599 0.679084 O\n0.461056 0.960367 0.826095 O\n0.734087 0.451759 0.430618 O\n0.877092 0.309473 0.573550 O\n0.763507 0.422064 0.721509 O\n0.046488 0.136806 0.006297 O\n0.905451 0.272409 0.863732 O\n0.187075 0.996572 0.145735 O\n0.302835 0.883279 0.999219 O\n0.153572 0.022550 0.853391 O\n0.020195 0.167682 0.716795 O\n0.842614 0.242953 0.202392 O\n0.982483 0.104758 0.339675 O\n0.696462 0.385407 0.060494 O\n0.118835 0.957933 0.485852 O\n0.881165 0.042067 0.514148 O\n0.736806 0.183123 0.372066 O\n0.017517 0.895242 0.660325 O\n0.697165 0.116721 0.000781 O\n0.846428 0.977450 0.146609 O\n0.953512 0.863194 0.993703 O\n0.812925 0.003428 0.854265 O\n0.669170 0.153540 0.712595 O\n0.688383 0.890401 0.320916 O\n",
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"volume": 1098.2393326066522,
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"formula_full": "Ba2 Ti28 O56",
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},
{
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}