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{
"id": "mp-1182811",
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"structure_string": "Ba2 Tb2 O6\n1.0\n2.550346 4.217287 9.400272\n-3.052766 4.620031 6.710907\n-2.159372 -4.842967 -3.170776\nBa Tb O\n2 2 6\ndirect\n0.503945 0.238807 0.004340 Ba\n0.497790 0.759850 0.995897 Ba\n0.000157 0.499747 0.999653 Tb\n0.000488 0.999675 0.000356 Tb\n0.501778 0.200044 0.438170 O\n0.984274 0.190341 0.848111 O\n0.953830 0.339008 0.455403 O\n0.498317 0.801241 0.564088 O\n0.014371 0.810454 0.150779 O\n0.045049 0.660832 0.543204 O\n",
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{
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"structure_string": "Ba2 Tb2 O6\n1.0\n-3.114604 3.114604 4.482376\n3.114604 -3.114604 4.482376\n3.114604 3.114604 -4.482376\nBa Tb O\n2 2 6\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.691272 0.191272 0.882545 O\n0.191272 0.308728 0.500000 O\n0.808728 0.691272 0.500000 O\n0.308728 0.808728 0.117455 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.000000 O\n",
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"formula_full": "Ba2 Tb2 O6",
"formula_reduced": "BaTbO3",
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"spacegroup": 140
},
{
"id": "mp-5735",
"created_at": "2022-09-04T14:46:14.241365Z",
"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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"elements": [
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],
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"volume": 174.47420786847704,
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"formula_full": "Ba2 Tb2 O6",
"formula_reduced": "BaTbO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:28.728000Z",
"spacegroup": 74
},
{
"id": "mp-1517918",
"created_at": "2022-09-04T14:44:43.068212Z",
"structure_string": "Ba2 Tb2 Nb2 Sn2 O12\n1.0\n5.949766 0.032711 -0.005394\n0.035005 5.986743 0.017059\n-0.006373 0.025955 8.498745\nBa Tb Nb Sn O\n2 2 2 2 12\ndirect\n0.995037 0.020322 0.250837 Ba\n0.004963 0.979678 0.749163 Ba\n0.500000 0.000000 -0.000000 Tb\n-0.000000 0.500000 0.500000 Tb\n-0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.497007 0.515891 0.252483 Sn\n0.502993 0.484109 0.747517 Sn\n0.196456 0.229307 0.972092 O\n0.304821 0.724562 0.543298 O\n0.803544 0.770693 0.027908 O\n0.695179 0.275438 0.456702 O\n0.267788 0.699372 0.950707 O\n0.227182 0.198094 0.521918 O\n0.732212 0.300628 0.049293 O\n0.772818 0.801906 0.478082 O\n0.444551 0.971954 0.265424 O\n0.090486 0.501461 0.234970 O\n0.555449 0.028046 0.734576 O\n0.909514 0.498539 0.765030 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Ba2 Tb2 Nb2 Sn2 O12",
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"updated_at": "2021-11-28T01:36:46.052000Z",
"spacegroup": 2
},
{
"id": "mp-559528",
"created_at": "2022-09-04T14:44:26.157292Z",
"structure_string": "Ba2 Tb2 Mn4 O12\n1.0\n5.535964 0.000000 0.000000\n0.000000 5.582214 0.000000\n0.000000 0.000000 7.823628\nBa Tb Mn O\n2 2 4 12\ndirect\n0.750000 0.259439 0.500000 Ba\n0.250000 0.740561 0.500000 Ba\n0.750000 0.258910 0.000000 Tb\n0.250000 0.741090 0.000000 Tb\n0.750000 0.751071 0.757720 Mn\n0.250000 0.248929 0.242280 Mn\n0.750000 0.751071 0.242280 Mn\n0.250000 0.248929 0.757720 Mn\n0.000000 0.500000 0.754321 O\n0.500000 0.500000 0.245679 O\n0.000000 0.500000 0.245679 O\n0.500000 0.500000 0.754321 O\n0.750000 0.782086 0.500000 O\n0.250000 0.217914 0.500000 O\n0.750000 0.678515 0.000000 O\n0.250000 0.321485 0.000000 O\n0.500000 0.000000 0.806979 O\n0.000000 0.000000 0.193021 O\n0.500000 0.000000 0.193021 O\n0.000000 0.000000 0.806979 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ba-Mn-O-Tb",
"density": 6.897359590163009,
"density_atomic": 0.08272219780772408,
"volume": 241.77307337127502,
"volume_molar": 7.279957399098128,
"formula_full": "Ba2 Tb2 Mn4 O12",
"formula_reduced": "BaTbMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -162.83589514,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:33.159000Z",
"spacegroup": 51
},
{
"id": "mp-558858",
"created_at": "2022-09-04T14:43:21.390316Z",
"structure_string": "Ba2 Tb2 Mn4 O12\n1.0\n3.903025 -3.974863 0.000000\n3.903025 3.974863 0.000000\n0.000000 0.000000 7.807528\nBa Tb Mn O\n2 2 4 12\ndirect\n0.754263 0.245737 0.000000 Ba\n0.245737 0.754263 0.000000 Ba\n0.765320 0.234680 0.500000 Tb\n0.234680 0.765320 0.500000 Tb\n0.748600 0.748600 0.258306 Mn\n0.251400 0.251400 0.258306 Mn\n0.251400 0.251400 0.741694 Mn\n0.748600 0.748600 0.741694 Mn\n0.000000 0.500000 0.286814 O\n0.271745 0.271745 0.000000 O\n0.190015 0.190015 0.500000 O\n0.500000 0.500000 0.313118 O\n0.809985 0.809985 0.500000 O\n0.500000 0.000000 0.286814 O\n0.500000 0.500000 0.686882 O\n0.000000 0.000000 0.761402 O\n0.000000 0.500000 0.713186 O\n0.728255 0.728255 0.000000 O\n0.000000 0.000000 0.238598 O\n0.500000 0.000000 0.713186 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Ba2 Tb2 Mn4 O12",
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"energy": -163.00113943,
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"updated_at": "2021-11-28T01:36:08.295000Z",
"spacegroup": 65
},
{
"id": "mp-1106241",
"created_at": "2022-09-04T14:46:02.910434Z",
"structure_string": "Ba2 Tb2 Mn4 O10\n1.0\n5.630713 0.000000 0.000000\n0.000000 5.630713 0.000000\n0.000000 0.000000 7.849658\nBa Tb Mn O\n2 2 4 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.500000 0.256591 Mn\n0.500000 0.000000 0.743409 Mn\n0.000000 0.500000 0.725325 Mn\n0.500000 0.000000 0.274675 Mn\n0.243473 0.743473 0.679784 O\n0.756527 0.743473 0.679784 O\n0.243473 0.256527 0.679784 O\n0.756527 0.256527 0.679784 O\n0.256527 0.756527 0.320216 O\n0.743473 0.756527 0.320216 O\n0.256527 0.243473 0.320216 O\n0.743473 0.243473 0.320216 O\n0.000000 0.500000 0.993151 O\n0.500000 0.000000 0.006849 O\n",
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"elements": [
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],
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"density": 6.487090003136868,
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"formula_full": "Ba2 Tb2 Mn4 O10",
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"spacegroup": 129
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{
"id": "mp-1214367",
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"structure_string": "Ba2 Tb2 Fe8 O14\n1.0\n-3.189246 -5.523938 0.000000\n-3.189246 5.523938 0.000000\n0.000000 0.000000 -10.765519\nBa Tb Fe O\n2 2 8 14\ndirect\n0.666667 0.333333 0.534079 Ba\n0.333333 0.666667 0.034079 Ba\n0.666667 0.333333 0.940482 Tb\n0.333333 0.666667 0.440482 Tb\n0.188855 0.377709 0.738705 Fe\n0.188855 0.811145 0.738705 Fe\n0.811145 0.622291 0.238705 Fe\n0.622291 0.811145 0.738705 Fe\n0.811145 0.188855 0.238705 Fe\n0.377709 0.188855 0.238705 Fe\n0.000000 0.000000 0.985822 Fe\n0.000000 0.000000 0.485822 Fe\n0.000000 0.000000 0.807734 O\n0.000000 0.000000 0.307734 O\n0.156978 0.313955 0.559578 O\n0.156978 0.843022 0.559578 O\n0.843022 0.686045 0.059578 O\n0.686045 0.843022 0.559578 O\n0.843022 0.156978 0.059578 O\n0.313955 0.156978 0.059578 O\n0.492336 0.984672 0.836612 O\n0.492336 0.507664 0.836612 O\n0.507664 0.015328 0.336612 O\n0.015328 0.507664 0.836612 O\n0.507664 0.492336 0.336612 O\n0.984672 0.492336 0.336612 O\n",
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"formula_full": "Ba2 Tb2 Fe8 O14",
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"formula_anonymous": "ABC4D7",
"energy": -206.44432179,
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"updated_at": "2021-11-28T01:38:25.603000Z",
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},
{
"id": "mp-8573",
"created_at": "2022-09-04T14:48:10.413010Z",
"structure_string": "Ba2 Tb2 F12\n1.0\n3.989562 -6.089849 0.000000\n3.989562 6.089849 0.000000\n0.000000 0.000000 5.509276\nBa Tb F\n2 2 12\ndirect\n0.750000 0.250000 0.419773 Ba\n0.250000 0.750000 0.580227 Ba\n0.250000 0.250000 0.000000 Tb\n0.750000 0.750000 0.000000 Tb\n0.160485 0.444325 0.255507 F\n0.339515 0.055675 0.255507 F\n0.444325 0.160485 0.744493 F\n0.055675 0.339515 0.744493 F\n0.556361 0.443639 0.184617 F\n0.943639 0.056361 0.184617 F\n0.443639 0.556361 0.815383 F\n0.056361 0.943639 0.815383 F\n0.944325 0.660485 0.255507 F\n0.555675 0.839515 0.255507 F\n0.660485 0.944325 0.744493 F\n0.839515 0.555675 0.744493 F\n",
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"elements": [
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"volume": 267.70486795857465,
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"formula_full": "Ba2 Tb2 F12",
"formula_reduced": "BaTbF6",
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"energy": -96.69525827,
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},
{
"id": "mp-1519421",
"created_at": "2022-09-04T14:46:39.638623Z",
"structure_string": "Ba2 Tb2 Eu2 W2 O12\n1.0\n5.983733 -0.003897 -0.012474\n-0.005805 5.993279 0.003493\n-0.018803 0.002967 8.380619\nBa Tb Eu W O\n2 2 2 2 12\ndirect\n0.506562 0.521997 0.251347 Ba\n0.493438 0.478003 0.748653 Ba\n-0.000000 0.500000 -0.000000 Tb\n0.500000 -0.000000 0.500000 Tb\n0.993442 0.030273 0.255859 Eu\n0.006558 0.969727 0.744141 Eu\n0.500000 -0.000000 -0.000000 W\n-0.000000 0.500000 0.500000 W\n0.232651 0.204867 0.959755 O\n0.262342 0.712888 0.528977 O\n0.767349 0.795133 0.040245 O\n0.737658 0.287112 0.471023 O\n0.287647 0.743322 0.961948 O\n0.200198 0.226026 0.538794 O\n0.712353 0.256678 0.038052 O\n0.799802 0.773974 0.461206 O\n0.419533 0.004406 0.233521 O\n0.056405 0.474360 0.268648 O\n0.580467 0.995594 0.766479 O\n0.943595 0.525640 0.731352 O\n",
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"formula_full": "Ba2 Tb2 Eu2 W2 O12",
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{
"id": "mp-1520921",
"created_at": "2022-09-04T14:42:26.685174Z",
"structure_string": "Ba2 Tb2 Eu2 Sb2 O12\n1.0\n5.967488 0.010469 0.009557\n0.012507 5.991540 -0.011483\n0.015448 -0.014540 8.452695\nBa Tb Eu Sb O\n2 2 2 2 12\ndirect\n0.995332 0.019367 0.249816 Ba\n0.004668 0.980633 0.750184 Ba\n0.500000 -0.000000 -0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.504632 0.528682 0.251139 Eu\n0.495368 0.471318 0.748861 Eu\n0.000000 0.500000 -0.000000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.210321 0.238982 0.967643 O\n0.299089 0.730138 0.534619 O\n0.789679 0.761018 0.032357 O\n0.700911 0.269862 0.465381 O\n0.266913 0.703871 0.962818 O\n0.239570 0.212262 0.528829 O\n0.733087 0.296129 0.037182 O\n0.760430 0.787738 0.471171 O\n0.447767 0.977025 0.264267 O\n0.074261 0.497120 0.235040 O\n0.552233 0.022975 0.735733 O\n0.925739 0.502880 0.764960 O\n",
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"elements": [
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"Eu",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-O-Sb-Tb",
"density": 7.318374588600533,
"density_atomic": 0.0661773051858202,
"volume": 302.218410735247,
"volume_molar": 9.100009048555762,
"formula_full": "Ba2 Tb2 Eu2 Sb2 O12",
"formula_reduced": "BaTbEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -162.3257392,
"energy_per_atom": -8.11628696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.0817392,
"band_gap": 0.0097000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.243000Z",
"spacegroup": 2
},
{
"id": "mp-1520324",
"created_at": "2022-09-04T14:47:28.607731Z",
"structure_string": "Ba2 Tb2 Eu2 Bi2 O12\n1.0\n6.100468 0.009154 0.003054\n0.011622 6.218677 -0.004720\n0.006735 -0.004420 8.707697\nBa Tb Eu Bi O\n2 2 2 2 12\ndirect\n0.991048 0.035906 0.250261 Ba\n0.008952 0.964094 0.749739 Ba\n0.500000 0.000000 0.000000 Tb\n-0.000000 0.500000 0.500000 Tb\n0.510811 0.547215 0.251035 Eu\n0.489189 0.452785 0.748965 Eu\n-0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.209469 0.220603 0.953478 O\n0.308831 0.702073 0.552620 O\n0.790531 0.779397 0.046522 O\n0.691169 0.297927 0.447380 O\n0.294700 0.693968 0.945429 O\n0.218973 0.212931 0.545112 O\n0.705300 0.306032 0.054571 O\n0.781027 0.787069 0.454888 O\n0.426319 0.950813 0.254111 O\n0.109786 0.487807 0.244095 O\n0.573681 0.049187 0.745889 O\n0.890214 0.512193 0.755905 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Tb",
"Eu",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Eu-O-Tb",
"density": 7.572208204692619,
"density_atomic": 0.060543439207385974,
"volume": 330.34132619212204,
"volume_molar": 9.946809825870169,
"formula_full": "Ba2 Tb2 Eu2 Bi2 O12",
"formula_reduced": "BaTbEuBiO6",
"formula_anonymous": "ABCDE6",
"energy": -157.54929038,
"energy_per_atom": -7.877464519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.30529038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.7480081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.821000Z",
"spacegroup": 2
}
]
}