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{
"id": "mp-1228418",
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"structure_string": "Ba6 Tb4 W2 O18\n1.0\n3.066916 3.053025 -4.324436\n6.152063 -0.000182 8.622364\n6.145823 -6.111443 -0.014889\nBa Tb W O\n6 4 2 18\ndirect\n0.494711 0.491863 0.249666 Ba\n0.174701 0.839817 0.571522 Ba\n0.821814 0.166828 0.922255 Ba\n0.171956 0.841470 0.083667 Ba\n0.844853 0.166505 0.411078 Ba\n0.491965 0.493517 0.761812 Ba\n0.000203 0.504520 0.997817 Tb\n0.666464 0.828813 0.335516 Tb\n0.333333 0.166667 0.666667 Tb\n0.333333 0.166667 0.166667 Tb\n0.996416 0.497762 0.501892 W\n0.670251 0.835571 0.831441 W\n0.543886 0.012093 0.280029 O\n0.172915 0.359260 0.599101 O\n0.860087 0.706909 0.918921 O\n0.122780 0.321241 0.053305 O\n0.806580 0.626424 0.414412 O\n0.493752 0.974073 0.734232 O\n0.284345 0.662828 0.414758 O\n0.957382 0.002600 0.747912 O\n0.645946 0.370393 0.064149 O\n0.647983 0.846079 0.054407 O\n0.297576 0.192941 0.407173 O\n0.985868 0.522561 0.715669 O\n0.382321 0.670506 0.918576 O\n0.020721 0.962940 0.269184 O\n0.709285 0.330733 0.585421 O\n0.018684 0.487254 0.278926 O\n0.680798 0.810773 0.617665 O\n0.369091 0.140392 0.926160 O\n",
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},
{
"id": "mp-1516516",
"created_at": "2022-09-04T14:41:55.161578Z",
"structure_string": "Ba2 Tb1 W1 O6\n1.0\n-0.000000 -4.271323 -4.271323\n4.271323 0.000000 -4.271323\n4.271323 -4.271323 -0.000000\nBa Tb W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.735122 0.264878 0.264878 O\n0.264878 0.735122 0.735122 O\n0.735122 0.264878 0.735122 O\n0.264878 0.735122 0.264878 O\n0.735122 0.735122 0.264878 O\n0.264878 0.264878 0.735122 O\n",
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"formula_full": "Ba2 Tb1 W1 O6",
"formula_reduced": "Ba2TbWO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:27.003000Z",
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},
{
"id": "mp-1516606",
"created_at": "2022-09-04T14:40:36.275314Z",
"structure_string": "Ba8 Tb4 W4 O24\n1.0\n8.551315 0.000000 0.000000\n-0.000000 8.551315 0.000000\n0.000000 0.000000 8.551315\nBa Tb W O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Tb\n0.750000 0.250000 0.250000 Tb\n0.250000 0.750000 0.250000 Tb\n0.250000 0.250000 0.750000 Tb\n0.250000 0.250000 0.250000 W\n0.250000 0.750000 0.750000 W\n0.750000 0.250000 0.750000 W\n0.750000 0.750000 0.250000 W\n0.237554 0.257808 0.485607 O\n0.237554 0.742192 0.514393 O\n0.762446 0.257808 0.514393 O\n0.762446 0.742192 0.485607 O\n0.257808 0.485607 0.237554 O\n0.742192 0.514393 0.237554 O\n0.257808 0.514393 0.762446 O\n0.742192 0.485607 0.762446 O\n0.485607 0.237554 0.257808 O\n0.514393 0.237554 0.742192 O\n0.514393 0.762446 0.257808 O\n0.485607 0.762446 0.742192 O\n0.262446 0.242192 0.014393 O\n0.262446 0.757808 0.985607 O\n0.737554 0.242192 0.985607 O\n0.737554 0.757808 0.014393 O\n0.242192 0.014393 0.262446 O\n0.757808 0.985607 0.262446 O\n0.242192 0.985607 0.737554 O\n0.757808 0.014393 0.737554 O\n0.014393 0.262446 0.242192 O\n0.985607 0.262446 0.757808 O\n0.985607 0.737554 0.242192 O\n0.014393 0.737554 0.757808 O\n",
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"formula_full": "Ba8 Tb4 W4 O24",
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},
{
"id": "mp-1214852",
"created_at": "2022-09-04T14:41:48.522629Z",
"structure_string": "Ba8 Tb4 V12 O44\n1.0\n0.000000 -7.797883 0.000000\n-12.088786 0.000000 2.869288\n-0.009724 0.000000 -11.339721\nBa Tb V O\n8 4 12 44\ndirect\n0.274942 0.770468 0.942287 Ba\n0.725058 0.229532 0.057713 Ba\n0.774942 0.229532 0.557713 Ba\n0.225058 0.770468 0.442287 Ba\n0.747733 0.554412 0.889380 Ba\n0.252267 0.445588 0.110620 Ba\n0.247733 0.445588 0.610620 Ba\n0.752267 0.554412 0.389380 Ba\n0.501721 0.997460 0.714097 Tb\n0.498279 0.002540 0.285903 Tb\n0.001721 0.002540 0.785903 Tb\n0.998279 0.997460 0.214097 Tb\n0.755326 0.906504 0.976665 V\n0.244674 0.093496 0.023335 V\n0.255326 0.093496 0.523335 V\n0.744674 0.906504 0.476665 V\n0.519679 0.684369 0.673268 V\n0.480321 0.315631 0.326732 V\n0.019679 0.315631 0.826732 V\n0.980321 0.684369 0.173268 V\n0.980741 0.688316 0.671359 V\n0.019259 0.311684 0.328641 V\n0.480741 0.311684 0.828641 V\n0.519259 0.688316 0.171359 V\n0.445650 0.819574 0.717028 O\n0.554350 0.180426 0.282972 O\n0.945650 0.180426 0.782972 O\n0.054350 0.819574 0.217028 O\n0.549731 0.175539 0.805096 O\n0.450269 0.824461 0.194904 O\n0.049731 0.824461 0.694904 O\n0.950269 0.175539 0.305096 O\n0.750449 0.665113 0.666901 O\n0.249551 0.334887 0.333099 O\n0.250449 0.334887 0.833099 O\n0.749551 0.665113 0.166901 O\n0.944159 0.375706 0.966972 O\n0.055841 0.624294 0.033028 O\n0.444159 0.624294 0.533028 O\n0.555841 0.375706 0.466972 O\n0.939573 0.390911 0.730986 O\n0.060427 0.609089 0.269014 O\n0.439573 0.609089 0.769014 O\n0.560427 0.390911 0.230986 O\n0.783111 0.987173 0.626230 O\n0.216889 0.012827 0.373770 O\n0.283111 0.012827 0.873770 O\n0.716889 0.987173 0.126230 O\n0.974418 0.884356 0.975061 O\n0.025582 0.115644 0.024939 O\n0.474419 0.115644 0.524939 O\n0.525582 0.884356 0.475061 O\n0.643160 0.786872 0.946712 O\n0.356840 0.213128 0.053288 O\n0.143160 0.213128 0.553288 O\n0.856840 0.786872 0.446712 O\n0.719993 0.983612 0.863960 O\n0.280007 0.016388 0.136040 O\n0.219993 0.016388 0.636040 O\n0.780007 0.983612 0.363960 O\n0.558636 0.370255 0.718511 O\n0.441364 0.629745 0.281489 O\n0.058636 0.629745 0.781489 O\n0.941364 0.370255 0.218511 O\n0.563757 0.386332 0.961430 O\n0.436243 0.613668 0.038570 O\n0.063757 0.613668 0.538570 O\n0.936243 0.386332 0.461430 O\n",
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"formula_full": "Ba8 Tb4 V12 O44",
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{
"id": "mp-20129",
"created_at": "2022-09-04T14:46:22.981091Z",
"structure_string": "Ba4 Tb4 O12\n1.0\n6.257410 0.000000 0.000000\n0.000000 6.323942 0.000000\n0.000000 0.000000 8.801637\nBa Tb O\n4 4 12\ndirect\n0.994901 0.011134 0.250000 Ba\n0.494901 0.488866 0.250000 Ba\n0.505099 0.511134 0.750000 Ba\n0.005099 0.988866 0.750000 Ba\n0.000000 0.500000 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.755043 0.755072 0.547308 O\n0.255043 0.744928 0.952692 O\n0.744957 0.255072 0.452692 O\n0.244957 0.244928 0.047308 O\n0.244957 0.244928 0.452692 O\n0.744957 0.255072 0.047308 O\n0.255043 0.744928 0.547308 O\n0.755043 0.755072 0.952692 O\n0.503467 0.918990 0.250000 O\n0.003467 0.581010 0.250000 O\n0.996533 0.418990 0.750000 O\n0.496533 0.081010 0.750000 O\n",
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{
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"structure_string": "Ba2 Tb2 O6\n1.0\n5.370686 -3.161856 0.000000\n5.370686 3.161856 0.000000\n3.509223 0.000000 5.150433\nBa Tb O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.250000 0.821752 0.678248 O\n0.678248 0.250000 0.821752 O\n0.821752 0.678248 0.250000 O\n0.750000 0.178248 0.321752 O\n0.321752 0.750000 0.178248 O\n0.178248 0.321752 0.750000 O\n",
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{
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"formula_full": "Ba4 Tb8 O16",
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{
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"structure_string": "Ba2 Tb2 O6\n1.0\n-3.116854 3.154279 4.436645\n3.116854 -3.154279 4.436645\n3.116854 3.154279 -4.436645\nBa Tb O\n2 2 6\ndirect\n0.739097 0.250000 0.489097 Ba\n0.260903 0.750000 0.510903 Ba\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.297925 0.297925 0.500000 O\n0.702075 0.202075 0.000000 O\n0.702075 0.702075 0.500000 O\n0.297925 0.797925 0.000000 O\n0.832768 0.750000 0.082768 O\n0.167232 0.250000 0.917232 O\n",
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{
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"elements": [
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],
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"volume_molar": 10.474296219800745,
"formula_full": "Ba2 Tb2 O6",
"formula_reduced": "BaTbO3",
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"energy_uncorrected": -69.85671111,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:16.149000Z",
"spacegroup": 140
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{
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"structure_string": "Ba1 Tb1 O3\n1.0\n4.451637 0.000000 0.000000\n0.000000 4.451637 0.000000\n0.000000 0.000000 4.451637\nBa Tb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Ba1 Tb1 O3",
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"updated_at": "2021-11-28T01:37:58.359000Z",
"spacegroup": 221
},
{
"id": "mp-1228281",
"created_at": "2022-09-04T14:46:52.694326Z",
"structure_string": "Ba6 Zr2 Ta8 O30\n1.0\n12.829055 0.000000 0.000000\n0.000000 12.829055 0.000000\n0.000000 0.000000 4.061111\nBa Zr Ta O\n6 2 8 30\ndirect\n0.330824 0.830824 0.385105 Ba\n0.669176 0.169176 0.385105 Ba\n0.830824 0.669176 0.385105 Ba\n0.169176 0.330824 0.385105 Ba\n0.500000 0.500000 0.386118 Ba\n0.000000 0.000000 0.386118 Ba\n0.500000 0.000000 0.867283 Zr\n0.000000 0.500000 0.867283 Zr\n0.425088 0.287065 0.897563 Ta\n0.574912 0.712935 0.897563 Ta\n0.925088 0.212935 0.897563 Ta\n0.074912 0.787065 0.897563 Ta\n0.712935 0.425088 0.897563 Ta\n0.287065 0.574912 0.897563 Ta\n0.787065 0.925088 0.897563 Ta\n0.212935 0.074912 0.897563 Ta\n0.216208 0.716208 0.873866 O\n0.783792 0.283792 0.873866 O\n0.716208 0.783792 0.873866 O\n0.283792 0.216208 0.873866 O\n0.419705 0.295197 0.373081 O\n0.580295 0.704803 0.373081 O\n0.919705 0.204803 0.373081 O\n0.080295 0.795197 0.373081 O\n0.704803 0.419705 0.373081 O\n0.295197 0.580295 0.373081 O\n0.795197 0.919705 0.373081 O\n0.204803 0.080295 0.373081 O\n0.164939 0.489447 0.867646 O\n0.835061 0.510553 0.867646 O\n0.664939 0.010553 0.867646 O\n0.335061 0.989447 0.867646 O\n0.510553 0.164939 0.867646 O\n0.489447 0.835061 0.867646 O\n0.989447 0.664939 0.867646 O\n0.010553 0.335061 0.867646 O\n0.500000 0.000000 0.366745 O\n0.000000 0.500000 0.366745 O\n0.362231 0.433534 0.874437 O\n0.637769 0.566466 0.874437 O\n0.862231 0.066466 0.874437 O\n0.137769 0.933534 0.874437 O\n0.566466 0.362231 0.874437 O\n0.433534 0.637769 0.874437 O\n0.933534 0.862231 0.874437 O\n0.066466 0.137769 0.874437 O\n",
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"density": 7.289056528873762,
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"volume": 668.3965414522681,
"volume_molar": 8.750387078527682,
"formula_full": "Ba6 Zr2 Ta8 O30",
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"updated_at": "2021-11-28T01:37:40.634000Z",
"spacegroup": 100
}
]
}