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{
"id": "mp-1191047",
"created_at": "2022-09-04T14:44:56.283025Z",
"structure_string": "Tb6 Ru2 O14\n1.0\n3.665708 -5.281640 0.000000\n3.665708 5.281640 0.000000\n0.000000 0.000000 7.429670\nTb Ru O\n6 2 14\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.521412 0.073942 0.250000 Tb\n0.926058 0.478588 0.750000 Tb\n0.478588 0.926058 0.750000 Tb\n0.073942 0.521412 0.250000 Tb\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.436953 0.180771 0.538790 O\n0.819229 0.563047 0.461210 O\n0.436953 0.180771 0.961210 O\n0.819229 0.563047 0.038790 O\n0.563047 0.819229 0.461210 O\n0.180771 0.436953 0.538790 O\n0.563047 0.819229 0.038790 O\n0.180771 0.436953 0.961210 O\n0.157049 0.891224 0.250000 O\n0.108776 0.842951 0.750000 O\n0.842951 0.108776 0.750000 O\n0.891224 0.157049 0.250000 O\n0.410677 0.410677 0.250000 O\n0.589323 0.589323 0.750000 O\n",
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{
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"structure_string": "Tb12 Ru4\n1.0\n6.327699 0.000000 0.000000\n0.000000 7.320544 0.000000\n0.000000 0.000000 9.299801\nTb Ru\n12 4\ndirect\n0.328122 0.675228 0.065404 Tb\n0.171878 0.175228 0.434596 Tb\n0.671878 0.324772 0.565404 Tb\n0.828122 0.824772 0.934596 Tb\n0.671878 0.324772 0.934596 Tb\n0.828122 0.824772 0.565404 Tb\n0.328122 0.675228 0.434596 Tb\n0.171878 0.175228 0.065404 Tb\n0.862298 0.539353 0.250000 Tb\n0.637702 0.039353 0.250000 Tb\n0.137702 0.460647 0.750000 Tb\n0.362298 0.960647 0.750000 Tb\n0.042185 0.884336 0.250000 Ru\n0.457815 0.384336 0.250000 Ru\n0.957815 0.115664 0.750000 Ru\n0.542185 0.615664 0.750000 Ru\n",
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"density": 8.909604268680889,
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"formula_full": "Tb12 Ru4",
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"updated_at": "2021-11-28T01:34:42.113000Z",
"spacegroup": 62
},
{
"id": "mp-1202922",
"created_at": "2022-09-04T14:42:42.970353Z",
"structure_string": "Tb42 Rh28\n1.0\n-5.647214 5.647214 12.693625\n5.647214 -5.647214 12.693625\n5.647214 5.647214 -12.693625\nTb Rh\n42 28\ndirect\n0.632560 0.504321 0.279525 Tb\n0.224795 0.353035 0.720475 Tb\n0.132560 0.853035 0.128239 Tb\n0.724795 0.004321 0.871761 Tb\n0.353035 0.632560 0.128239 Tb\n0.504321 0.224795 0.871761 Tb\n0.004321 0.132560 0.279525 Tb\n0.853035 0.724795 0.720475 Tb\n0.367440 0.495679 0.720475 Tb\n0.775205 0.646965 0.279525 Tb\n0.867440 0.146965 0.871761 Tb\n0.275205 0.995679 0.128239 Tb\n0.646965 0.367440 0.871761 Tb\n0.495679 0.775205 0.128239 Tb\n0.995679 0.867440 0.720475 Tb\n0.146965 0.275205 0.279525 Tb\n0.386849 0.516574 0.289729 Tb\n0.226845 0.097120 0.710271 Tb\n0.886849 0.597121 0.870275 Tb\n0.726845 0.016574 0.129725 Tb\n0.097120 0.386849 0.870275 Tb\n0.516574 0.226845 0.129725 Tb\n0.016574 0.886849 0.289729 Tb\n0.597121 0.726845 0.710271 Tb\n0.613151 0.483426 0.710271 Tb\n0.773155 0.902880 0.289729 Tb\n0.113151 0.402880 0.129725 Tb\n0.273155 0.983426 0.870275 Tb\n0.902880 0.613151 0.129725 Tb\n0.483426 0.773155 0.870275 Tb\n0.983426 0.113151 0.710271 Tb\n0.402879 0.273155 0.289729 Tb\n0.851108 0.351108 0.202215 Tb\n0.148892 0.648892 0.797785 Tb\n0.351108 0.148892 0.500000 Tb\n0.648892 0.851108 0.500000 Tb\n0.387282 0.887282 0.500000 Tb\n0.887282 0.387282 0.500000 Tb\n0.612718 0.112718 0.500000 Tb\n0.112718 0.612718 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.750000 0.250000 0.500000 Tb\n0.715124 0.215124 0.142331 Rh\n0.072792 0.572792 0.857669 Rh\n0.215124 0.072792 0.500000 Rh\n0.572792 0.715124 0.500000 Rh\n0.284876 0.784876 0.857669 Rh\n0.927208 0.427208 0.142331 Rh\n0.784876 0.927208 0.500000 Rh\n0.427208 0.284876 0.500000 Rh\n0.464961 0.964961 0.806362 Rh\n0.158599 0.658599 0.193638 Rh\n0.964961 0.158599 0.500000 Rh\n0.658599 0.464961 0.500000 Rh\n0.535039 0.035039 0.193638 Rh\n0.841401 0.341401 0.806362 Rh\n0.035039 0.841401 0.500000 Rh\n0.341401 0.535039 0.500000 Rh\n0.598016 0.098016 0.696032 Rh\n0.401984 0.901984 0.303968 Rh\n0.098016 0.401984 0.500000 Rh\n0.901984 0.598016 0.500000 Rh\n0.367842 0.367842 0.000000 Rh\n0.867842 0.867842 0.000000 Rh\n0.632158 0.632158 0.000000 Rh\n0.132158 0.132158 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.000000 Rh\n0.250000 0.250000 0.000000 Rh\n0.750000 0.750000 0.000000 Rh\n",
"nsites": 70,
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"chemical_system": "Rh-Tb",
"density": 9.799886171371302,
"density_atomic": 0.04322986641511161,
"volume": 1619.2508976972113,
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"formula_full": "Tb42 Rh28",
"formula_reduced": "Tb3Rh2",
"formula_anonymous": "A2B3",
"energy": -453.0463562,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:55.452000Z",
"spacegroup": 140
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{
"id": "mp-1105609",
"created_at": "2022-09-04T14:39:58.040006Z",
"structure_string": "Tb12 Rh4\n1.0\n6.287610 0.000000 0.000000\n0.000000 7.165334 0.000000\n0.000000 0.000000 9.564792\nTb Rh\n12 4\ndirect\n0.330542 0.677797 0.063341 Tb\n0.169458 0.177797 0.436659 Tb\n0.669458 0.322203 0.563341 Tb\n0.830542 0.822203 0.936659 Tb\n0.669458 0.322203 0.936659 Tb\n0.830542 0.822203 0.563341 Tb\n0.330542 0.677797 0.436659 Tb\n0.169458 0.177797 0.063341 Tb\n0.865879 0.531498 0.250000 Tb\n0.634121 0.031498 0.250000 Tb\n0.134121 0.468502 0.750000 Tb\n0.365879 0.968502 0.750000 Tb\n0.061713 0.881813 0.250000 Rh\n0.438287 0.381813 0.250000 Rh\n0.938287 0.118187 0.750000 Rh\n0.561713 0.618187 0.750000 Rh\n",
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"chemical_system": "Rh-Tb",
"density": 8.935132591141588,
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"volume": 430.9209069450451,
"volume_molar": 16.219164737812022,
"formula_full": "Tb12 Rh4",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:34:43.008000Z",
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{
"id": "mp-31102",
"created_at": "2022-09-04T14:41:04.537870Z",
"structure_string": "Tb6 Re2 O14\n1.0\n3.721799 -5.307369 0.000000\n3.721799 5.307369 0.000000\n0.000000 0.000000 7.465410\nTb Re O\n6 2 14\ndirect\n0.500000 0.500000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.445108 0.980501 0.750000 Tb\n0.554892 0.019499 0.250000 Tb\n0.980501 0.445108 0.750000 Tb\n0.019499 0.554892 0.250000 Tb\n0.000000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.612228 0.345235 0.750000 O\n0.387772 0.654765 0.250000 O\n0.345235 0.612228 0.750000 O\n0.654765 0.387772 0.250000 O\n0.323132 0.069588 0.028927 O\n0.676868 0.930412 0.528927 O\n0.069588 0.323132 0.471073 O\n0.930412 0.676868 0.971073 O\n0.950177 0.950177 0.250000 O\n0.049823 0.049823 0.750000 O\n0.069588 0.323132 0.028927 O\n0.930412 0.676868 0.528927 O\n0.323132 0.069588 0.471073 O\n0.676868 0.930412 0.971073 O\n",
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"formula_full": "Tb6 Re2 O14",
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"updated_at": "2021-11-28T01:35:22.171000Z",
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{
"id": "mp-972380",
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"structure_string": "Tb6 Re2 B14\n1.0\n1.774815 -7.935619 0.000000\n1.774815 7.935619 0.000000\n0.000000 0.000000 9.391833\nTb Re B\n6 2 14\ndirect\n0.894838 0.105162 0.060429 Tb\n0.105162 0.894838 0.560429 Tb\n0.105162 0.894838 0.939571 Tb\n0.894838 0.105162 0.439571 Tb\n0.242413 0.757587 0.250000 Tb\n0.757587 0.242413 0.750000 Tb\n0.053141 0.946858 0.250000 Re\n0.946859 0.053141 0.750000 Re\n0.458919 0.541081 0.250000 B\n0.541081 0.458919 0.750000 B\n0.726920 0.273080 0.033039 B\n0.273080 0.726920 0.533039 B\n0.273080 0.726920 0.966961 B\n0.726920 0.273080 0.466961 B\n0.632010 0.367990 0.349097 B\n0.367990 0.632010 0.849097 B\n0.367990 0.632010 0.650903 B\n0.632010 0.367990 0.150903 B\n0.521420 0.478580 0.404163 B\n0.478580 0.521420 0.904163 B\n0.478580 0.521420 0.595837 B\n0.521420 0.478580 0.095837 B\n",
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{
"id": "mp-1104864",
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{
"id": "mp-1208453",
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"structure_string": "Tb12 Pt4\n1.0\n6.507599 0.000000 0.000000\n0.000000 7.069518 0.000000\n0.000000 0.000000 9.679413\nTb Pt\n12 4\ndirect\n0.634918 0.029001 0.250000 Tb\n0.365082 0.970999 0.750000 Tb\n0.134918 0.470999 0.750000 Tb\n0.865082 0.529001 0.250000 Tb\n0.176567 0.179868 0.060811 Tb\n0.823433 0.820132 0.939189 Tb\n0.676567 0.320132 0.939189 Tb\n0.823433 0.820132 0.560811 Tb\n0.323433 0.679868 0.060811 Tb\n0.176567 0.179868 0.439189 Tb\n0.323433 0.679868 0.439189 Tb\n0.676567 0.320132 0.560811 Tb\n0.442646 0.388216 0.250000 Pt\n0.557354 0.611784 0.750000 Pt\n0.942646 0.111784 0.750000 Pt\n0.057354 0.888216 0.250000 Pt\n",
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{
"id": "mp-1187301",
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{
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"id": "mp-1187318",
"created_at": "2022-09-04T14:47:09.341113Z",
"structure_string": "Tb6 Pr2\n1.0\n3.643061 -6.309967 0.000000\n3.643061 6.309967 0.000000\n0.000000 0.000000 5.864277\nTb Pr\n6 2\ndirect\n0.165324 0.330648 0.250000 Tb\n0.669352 0.834676 0.250000 Tb\n0.165324 0.834676 0.250000 Tb\n0.834676 0.669352 0.750000 Tb\n0.330648 0.165324 0.750000 Tb\n0.834676 0.165324 0.750000 Tb\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tb",
"Pr"
],
"chemical_system": "Pr-Tb",
"density": 7.608643417062663,
"density_atomic": 0.029672352801949124,
"volume": 269.6112456398973,
"volume_molar": 20.295460896529974,
"formula_full": "Tb6 Pr2",
"formula_reduced": "Tb3Pr",
"formula_anonymous": "AB3",
"energy": -37.1677249,
"energy_per_atom": -4.6459656125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.1677249,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.049936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.456000Z",
"spacegroup": 194
},
{
"id": "mp-1208687",
"created_at": "2022-09-04T14:45:39.339574Z",
"structure_string": "Tb18 P6 O42\n1.0\n6.032057 6.427882 -2.023197\n6.032057 -6.427882 -2.023197\n-0.056155 0.000000 -12.034777\nTb P O\n18 6 42\ndirect\n0.674939 0.987316 0.914490 Tb\n0.987316 0.674939 0.914490 Tb\n0.313635 0.706591 0.686091 Tb\n0.706591 0.313635 0.686091 Tb\n0.329175 0.679032 0.996635 Tb\n0.679032 0.329175 0.996635 Tb\n0.348769 0.033428 0.797920 Tb\n0.033428 0.348769 0.797920 Tb\n0.335845 0.982756 0.132507 Tb\n0.982756 0.335845 0.132507 Tb\n0.684260 0.037210 0.238703 Tb\n0.037210 0.684260 0.238703 Tb\n0.670680 0.987175 0.573841 Tb\n0.987175 0.670680 0.573841 Tb\n0.341564 0.691508 0.374866 Tb\n0.691508 0.341564 0.374866 Tb\n0.344631 0.033199 0.456632 Tb\n0.033199 0.344631 0.456632 Tb\n0.342865 0.342865 0.951975 P\n0.013964 0.013964 0.365833 P\n0.679134 0.679134 0.418815 P\n0.673991 0.673991 0.797738 P\n0.005100 0.005100 0.004147 P\n0.349514 0.349514 0.574272 P\n0.614652 0.065148 0.741447 O\n0.065148 0.614652 0.741447 O\n0.579209 0.579209 0.367066 O\n0.307758 0.307758 0.464966 O\n0.506764 0.704512 0.795314 O\n0.704512 0.506764 0.795314 O\n0.301125 0.719564 0.185256 O\n0.719564 0.301125 0.185256 O\n0.441213 0.441213 0.006411 O\n0.572964 0.771845 0.493683 O\n0.771845 0.572964 0.493683 O\n0.912559 0.912559 0.478337 O\n0.403025 0.956646 0.629936 O\n0.956646 0.403025 0.629936 O\n0.786331 0.786331 0.308778 O\n0.105917 0.105917 0.891509 O\n0.218892 0.796583 0.849576 O\n0.796583 0.218892 0.849576 O\n0.587096 0.084293 0.074395 O\n0.084293 0.587096 0.074395 O\n0.709226 0.709226 0.911249 O\n0.433079 0.935583 0.297382 O\n0.935583 0.433079 0.297382 O\n0.123781 0.123781 0.399111 O\n0.246751 0.246751 0.686089 O\n0.781385 0.781385 0.690652 O\n0.894988 0.894988 0.971616 O\n0.234056 0.234056 0.059827 O\n0.451016 0.252153 0.876663 O\n0.252153 0.451016 0.876663 O\n0.517742 0.319997 0.572870 O\n0.319997 0.517742 0.572870 O\n0.427215 0.915482 0.963141 O\n0.915482 0.427215 0.963141 O\n0.592777 0.106181 0.407733 O\n0.106181 0.592777 0.407733 O\n0.222172 0.801923 0.522157 O\n0.801923 0.222172 0.522157 O\n0.113019 0.914766 0.293960 O\n0.914766 0.113019 0.293960 O\n0.105285 0.906045 0.075405 O\n0.906045 0.105285 0.075405 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Tb",
"density": 6.605919539942502,
"density_atomic": 0.07060954401040198,
"volume": 934.7178334741417,
"volume_molar": 8.528791460702305,
"formula_full": "Tb18 P6 O42",
"formula_reduced": "Tb3PO7",
"formula_anonymous": "AB3C7",
"energy": -569.5307969600001,
"energy_per_atom": -8.62925449939394,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.67679696,
"band_gap": 4.525600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.769000Z",
"spacegroup": 8
}
]
}