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{
"id": "mp-6068",
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"structure_string": "Sr4 Tb2 Ru2 O12\n1.0\n5.897081 0.000000 0.000000\n0.000000 5.822911 0.000000\n0.000000 5.761819 8.266779\nSr Tb Ru O\n4 2 2 12\ndirect\n0.461667 0.759749 0.249394 Sr\n0.961667 0.240251 0.250606 Sr\n0.038333 0.759749 0.749394 Sr\n0.538333 0.240251 0.750606 Sr\n0.500000 0.500000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.197788 0.231010 0.039744 O\n0.697788 0.768990 0.460256 O\n0.802212 0.768990 0.960256 O\n0.302212 0.231010 0.539744 O\n0.728017 0.152212 0.042451 O\n0.228017 0.847788 0.457549 O\n0.271983 0.847788 0.957549 O\n0.771983 0.152212 0.542451 O\n0.521288 0.310389 0.266797 O\n0.021288 0.689611 0.233203 O\n0.478712 0.689611 0.733203 O\n0.978712 0.310389 0.766797 O\n",
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{
"id": "mp-18705",
"created_at": "2022-09-04T14:39:43.688661Z",
"structure_string": "Sr6 Tb2 Rh2 O12\n1.0\n4.767250 -4.944642 0.000000\n4.767250 4.944642 0.000000\n-0.361384 0.000000 6.858977\nSr Tb Rh O\n6 2 2 12\ndirect\n0.881015 0.618985 0.250000 Sr\n0.618985 0.250000 0.881015 Sr\n0.250000 0.881015 0.618985 Sr\n0.118985 0.381015 0.750000 Sr\n0.750000 0.118985 0.381015 Sr\n0.381015 0.750000 0.118985 Sr\n0.750000 0.750000 0.750000 Tb\n0.250000 0.250000 0.250000 Tb\n0.500000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.589761 0.791991 0.455272 O\n0.455272 0.589761 0.791991 O\n0.791991 0.455272 0.589761 O\n0.910239 0.044728 0.708009 O\n0.708009 0.910239 0.044728 O\n0.044728 0.708009 0.910239 O\n0.410239 0.208009 0.544728 O\n0.544728 0.410239 0.208009 O\n0.208009 0.544728 0.410239 O\n0.089761 0.955272 0.291991 O\n0.955272 0.291991 0.089761 O\n0.291991 0.089761 0.955272 O\n",
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"elements": [
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"formula_full": "Sr6 Tb2 Rh2 O12",
"formula_reduced": "Sr3TbRhO6",
"formula_anonymous": "ABC3D6",
"energy": -157.7619899,
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"updated_at": "2021-11-28T01:34:41.469000Z",
"spacegroup": 167
},
{
"id": "mp-13937",
"created_at": "2022-09-04T14:39:30.854092Z",
"structure_string": "Sr2 Tb1 Re1 O6\n1.0\n0.000000 4.186737 4.186737\n4.186737 0.000000 4.186737\n4.186737 4.186737 0.000000\nSr Tb Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Re\n0.764802 0.235198 0.764802 O\n0.235198 0.235198 0.764802 O\n0.764802 0.764802 0.235198 O\n0.764802 0.235198 0.235198 O\n0.235198 0.764802 0.235198 O\n0.235198 0.764802 0.764802 O\n",
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"elements": [
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],
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"density": 6.973208841333775,
"density_atomic": 0.06813071753864973,
"volume": 146.7766722745452,
"volume_molar": 8.839097807217005,
"formula_full": "Sr2 Tb1 Re1 O6",
"formula_reduced": "Sr2TbReO6",
"formula_anonymous": "ABC2D6",
"energy": -80.0735247,
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"updated_at": "2021-11-28T01:34:31.351000Z",
"spacegroup": 225
},
{
"id": "mp-1521426",
"created_at": "2022-09-04T14:46:30.192650Z",
"structure_string": "Sr2 Tb1 Ni1 O6\n1.0\n-0.000000 -4.049900 -4.049900\n4.049900 0.000000 -4.049900\n4.049900 -4.049900 -0.000000\nSr Tb Ni O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 -0.000000 Ni\n0.770745 0.229255 0.229255 O\n0.229255 0.770745 0.770745 O\n0.770745 0.229255 0.770745 O\n0.229255 0.770745 0.229255 O\n0.770745 0.770745 0.229255 O\n0.229255 0.229255 0.770745 O\n",
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"elements": [
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],
"chemical_system": "Ni-O-Sr-Tb",
"density": 6.110354361453086,
"density_atomic": 0.07527263253924359,
"volume": 132.85040874299798,
"volume_molar": 8.000438614738686,
"formula_full": "Sr2 Tb1 Ni1 O6",
"formula_reduced": "Sr2TbNiO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:32.630000Z",
"spacegroup": 225
},
{
"id": "mp-1516557",
"created_at": "2022-09-04T14:40:21.764619Z",
"structure_string": "Sr8 Tb4 Nb4 O24\n1.0\n8.389770 0.000000 0.000000\n0.000000 8.389770 0.000000\n-0.000000 0.000000 8.389770\nSr Tb Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.250000 0.750000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.750000 0.750000 Nb\n0.750000 0.250000 0.250000 Nb\n0.250000 0.750000 0.250000 Nb\n0.250000 0.250000 0.750000 Nb\n0.217426 0.289722 0.514300 O\n0.217426 0.710278 0.485700 O\n0.782574 0.289722 0.485700 O\n0.782574 0.710278 0.514300 O\n0.289722 0.514300 0.217426 O\n0.710278 0.485700 0.217426 O\n0.289722 0.485700 0.782574 O\n0.710278 0.514300 0.782574 O\n0.514300 0.217426 0.289722 O\n0.485700 0.217426 0.710278 O\n0.485700 0.782574 0.289722 O\n0.514300 0.782574 0.710278 O\n0.282574 0.210278 0.985700 O\n0.282574 0.789722 0.014300 O\n0.717426 0.210278 0.014300 O\n0.717426 0.789722 0.985700 O\n0.210278 0.985700 0.282574 O\n0.789722 0.014300 0.282574 O\n0.210278 0.014300 0.717426 O\n0.789722 0.985700 0.717426 O\n0.985700 0.282574 0.210278 O\n0.014300 0.282574 0.789722 O\n0.014300 0.717426 0.210278 O\n0.985700 0.717426 0.789722 O\n",
"nsites": 40,
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"elements": [
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"volume": 590.5411497824809,
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"formula_full": "Sr8 Tb4 Nb4 O24",
"formula_reduced": "Sr2TbNbO6",
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"energy": -328.94383355,
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"spacegroup": 201
},
{
"id": "mp-1516644",
"created_at": "2022-09-04T14:43:01.188875Z",
"structure_string": "Sr2 Tb1 Nb1 O6\n1.0\n0.000000 -4.232794 -4.232794\n4.232794 0.000000 -4.232794\n4.232794 -4.232794 0.000000\nSr Tb Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Nb\n0.762687 0.237313 0.237313 O\n0.237313 0.762687 0.762687 O\n0.762687 0.237313 0.762687 O\n0.237313 0.762687 0.237313 O\n0.762687 0.762687 0.237313 O\n0.237313 0.237313 0.762687 O\n",
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"density": 5.726588315356275,
"density_atomic": 0.06593083949038243,
"volume": 151.67408874656806,
"volume_molar": 9.134027120765646,
"formula_full": "Sr2 Tb1 Nb1 O6",
"formula_reduced": "Sr2TbNbO6",
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"updated_at": "2021-11-28T01:36:03.677000Z",
"spacegroup": 225
},
{
"id": "mp-6362",
"created_at": "2022-09-04T14:40:28.559214Z",
"structure_string": "Sr4 Tb2 Ir2 O12\n1.0\n5.890886 0.000000 0.000000\n0.000000 5.833096 0.000000\n0.000000 5.769918 8.280822\nSr Tb Ir O\n4 2 2 12\ndirect\n0.463559 0.759419 0.249163 Sr\n0.963559 0.240581 0.250837 Sr\n0.036441 0.759419 0.749163 Sr\n0.536441 0.240581 0.750837 Sr\n0.500000 0.500000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.199727 0.232242 0.038232 O\n0.699727 0.767758 0.461768 O\n0.800273 0.767758 0.961768 O\n0.300273 0.232242 0.538232 O\n0.728554 0.156157 0.040274 O\n0.228554 0.843843 0.459726 O\n0.271446 0.843843 0.959726 O\n0.771446 0.156157 0.540274 O\n0.518546 0.307908 0.265794 O\n0.018546 0.692092 0.234206 O\n0.481454 0.692092 0.734206 O\n0.981454 0.307908 0.765794 O\n",
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"formula_full": "Sr4 Tb2 Ir2 O12",
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"updated_at": "2021-11-28T01:35:00.077000Z",
"spacegroup": 14
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{
"id": "mp-1523060",
"created_at": "2022-09-04T14:39:50.057318Z",
"structure_string": "Sr2 Tb1 Hf1 O6\n1.0\n0.000000 -4.281742 -4.281742\n4.281742 0.000000 -4.281742\n4.281742 -4.281742 0.000000\nSr Tb Hf O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 -0.000000 Hf\n0.759056 0.240944 0.240944 O\n0.240944 0.759056 0.759056 O\n0.759056 0.240944 0.759056 O\n0.240944 0.759056 0.240944 O\n0.759056 0.759056 0.240944 O\n0.240944 0.240944 0.759056 O\n",
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"formula_full": "Sr2 Tb1 Hf1 O6",
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"updated_at": "2021-11-28T01:34:36.461000Z",
"spacegroup": 225
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{
"id": "mp-1523019",
"created_at": "2022-09-04T14:46:25.927545Z",
"structure_string": "Sr8 Tb4 Hf4 O24\n1.0\n8.498220 0.000000 0.000000\n0.000000 8.498220 -0.000000\n0.000000 0.000000 8.498220\nSr Tb Hf O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.250000 0.750000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.750000 0.750000 Hf\n0.750000 0.250000 0.250000 Hf\n0.250000 0.750000 0.250000 Hf\n0.250000 0.250000 0.750000 Hf\n0.214855 0.292116 0.510487 O\n0.214855 0.707884 0.489513 O\n0.785145 0.292116 0.489513 O\n0.785145 0.707884 0.510487 O\n0.292116 0.510487 0.214855 O\n0.707884 0.489513 0.214855 O\n0.292116 0.489513 0.785145 O\n0.707884 0.510487 0.785145 O\n0.510487 0.214855 0.292116 O\n0.489513 0.214855 0.707884 O\n0.489513 0.785145 0.292116 O\n0.510487 0.785145 0.707884 O\n0.285145 0.207884 0.989513 O\n0.285145 0.792116 0.010487 O\n0.714855 0.207884 0.010487 O\n0.714855 0.792116 0.989513 O\n0.207884 0.989513 0.285145 O\n0.792116 0.010487 0.285145 O\n0.207884 0.010487 0.714855 O\n0.792116 0.989513 0.714855 O\n0.989513 0.285145 0.207884 O\n0.010487 0.285145 0.792116 O\n0.010487 0.714855 0.207884 O\n0.989513 0.714855 0.792116 O\n",
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"formula_full": "Sr8 Tb4 Hf4 O24",
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"spacegroup": 201
},
{
"id": "mp-1520630",
"created_at": "2022-09-04T14:47:11.467486Z",
"structure_string": "Sr2 Tb1 Ge1 O6\n1.0\n0.000000 -4.123659 -4.123659\n4.123659 -0.000000 -4.123659\n4.123659 -4.123659 -0.000000\nSr Tb Ge O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 0.000000 Ge\n0.769023 0.230977 0.230977 O\n0.230977 0.769023 0.769023 O\n0.769023 0.230977 0.769023 O\n0.230977 0.769023 0.230977 O\n0.769023 0.769023 0.230977 O\n0.230977 0.230977 0.769023 O\n",
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"formula_full": "Sr2 Tb1 Ge1 O6",
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{
"id": "mp-1522066",
"created_at": "2022-09-04T14:46:12.038351Z",
"structure_string": "Sr2 Tb1 Fe1 O6\n1.0\n-0.000000 -4.077935 -4.077935\n4.077935 -0.000000 -4.077935\n4.077935 -4.077935 -0.000000\nSr Tb Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n-0.000000 0.000000 0.000000 Fe\n0.769364 0.230636 0.230636 O\n0.230636 0.769364 0.769364 O\n0.769364 0.230636 0.769364 O\n0.230636 0.769364 0.230636 O\n0.769364 0.769364 0.230636 O\n0.230636 0.230636 0.769364 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Tb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr-Tb",
"density": 5.950322514360547,
"density_atomic": 0.0737308273213483,
"volume": 135.62847947461677,
"volume_molar": 8.16773794460913,
"formula_full": "Sr2 Tb1 Fe1 O6",
"formula_reduced": "Sr2TbFeO6",
"formula_anonymous": "ABC2D6",
"energy": -72.96872271,
"energy_per_atom": -7.296872271,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.59072271,
"band_gap": 0.2272999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.424000Z",
"spacegroup": 225
},
{
"id": "mp-540740",
"created_at": "2022-09-04T14:40:58.452326Z",
"structure_string": "Sr4 Tb8 Fe8 O28\n1.0\n5.592176 0.000000 0.000000\n0.000000 5.592176 0.000000\n0.000000 0.000000 19.608338\nSr Tb Fe O\n4 8 8 28\ndirect\n0.259346 0.259346 0.000000 Sr\n0.240654 0.759346 0.500000 Sr\n0.759346 0.240654 0.500000 Sr\n0.740654 0.740654 0.000000 Sr\n0.277153 0.277153 0.183432 Tb\n0.222847 0.777153 0.683432 Tb\n0.777153 0.222847 0.683432 Tb\n0.777153 0.222847 0.316568 Tb\n0.222847 0.777153 0.316568 Tb\n0.722847 0.722847 0.183432 Tb\n0.277153 0.277153 0.816568 Tb\n0.722847 0.722847 0.816568 Tb\n0.258302 0.258302 0.399130 Fe\n0.241698 0.758302 0.899130 Fe\n0.758302 0.241698 0.899130 Fe\n0.758302 0.241698 0.100870 Fe\n0.241698 0.758302 0.100870 Fe\n0.741698 0.741698 0.399130 Fe\n0.258302 0.258302 0.600870 Fe\n0.741698 0.741698 0.600870 Fe\n0.704898 0.704898 0.500000 O\n0.795102 0.204898 0.000000 O\n0.204898 0.795102 0.000000 O\n0.295102 0.295102 0.500000 O\n0.185610 0.185610 0.289630 O\n0.314390 0.685610 0.789630 O\n0.685610 0.314390 0.789630 O\n0.685610 0.314390 0.210370 O\n0.314390 0.685610 0.210370 O\n0.814390 0.814390 0.289630 O\n0.185610 0.185610 0.710370 O\n0.814390 0.814390 0.710370 O\n0.000000 0.500000 0.112489 O\n0.000000 0.500000 0.612489 O\n0.500000 0.000000 0.387511 O\n0.500000 0.000000 0.887511 O\n0.000000 0.500000 0.887511 O\n0.000000 0.500000 0.387511 O\n0.500000 0.000000 0.612489 O\n0.500000 0.000000 0.112489 O\n0.000000 0.000000 0.131084 O\n0.500000 0.500000 0.631085 O\n0.500000 0.500000 0.368916 O\n0.000000 0.000000 0.868915 O\n0.000000 0.000000 0.409762 O\n0.500000 0.500000 0.909762 O\n0.500000 0.500000 0.090238 O\n0.000000 0.000000 0.590238 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Tb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr-Tb",
"density": 6.814991672377146,
"density_atomic": 0.07827783225979382,
"volume": 613.2004248750058,
"volume_molar": 7.693290151435604,
"formula_full": "Sr4 Tb8 Fe8 O28",
"formula_reduced": "SrTb2Fe2O7",
"formula_anonymous": "AB2C2D7",
"energy": -389.2855049,
"energy_per_atom": -8.110114685416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.0015049,
"band_gap": 1.1701,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0001497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.056000Z",
"spacegroup": 136
}
]
}