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{
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{
"id": "mp-21899",
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{
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{
"id": "mp-1345328",
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"structure_string": "Sr4 Ta2 Cu4 O14\n1.0\n-2.720445 2.730674 12.962230\n2.720445 -2.730674 12.962230\n2.720445 2.730674 -12.962230\nSr Ta Cu O\n4 2 4 14\ndirect\n0.644513 0.142003 0.530369 Sr\n0.388366 0.857997 0.502510 Sr\n0.144513 0.614144 0.502510 Sr\n0.888366 0.385856 0.530369 Sr\n0.687328 0.832156 0.019484 Ta\n0.187328 0.167844 0.855172 Ta\n0.082031 0.056815 0.017653 Cu\n0.960838 0.943185 0.025216 Cu\n0.582031 0.564378 0.025216 Cu\n0.460838 0.435622 0.017653 Cu\n0.827686 0.160057 0.487743 O\n0.327686 0.839943 0.667629 O\n0.843916 0.322309 0.020446 O\n0.698137 0.677691 0.521607 O\n0.343916 0.323470 0.521607 O\n0.198137 0.676530 0.020446 O\n0.348100 0.826120 0.019810 O\n0.193690 0.173880 0.521980 O\n0.848100 0.828290 0.521980 O\n0.693690 0.171710 0.019810 O\n0.754533 0.642230 0.014020 O\n0.371791 0.357770 0.112303 O\n0.254533 0.240513 0.112303 O\n0.871791 0.759487 0.014020 O\n",
"nsites": 24,
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"formula_full": "Sr4 Ta2 Cu4 O14",
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"spacegroup": 46
},
{
"id": "mp-1207932",
"created_at": "2022-09-04T14:41:57.533145Z",
"structure_string": "Tm3 Ga9 Os3\n1.0\n6.397716 0.000000 0.000000\n0.000000 6.397716 0.000000\n0.000000 0.000000 6.397716\nTm Ga Os\n3 9 3\ndirect\n0.500000 0.000000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.286429 0.286429 0.286429 Ga\n0.713571 0.713571 0.713571 Ga\n0.713571 0.713571 0.286429 Ga\n0.713571 0.286429 0.713571 Ga\n0.286429 0.286429 0.713571 Ga\n0.286429 0.713571 0.286429 Ga\n0.286429 0.713571 0.713571 Ga\n0.713571 0.286429 0.286429 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n",
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"elements": [
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"density": 10.81181271454358,
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"formula_full": "Tm3 Ga9 Os3",
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"updated_at": "2021-11-28T01:35:31.004000Z",
"spacegroup": 221
},
{
"id": "mp-1358157",
"created_at": "2022-09-04T14:41:57.534618Z",
"structure_string": "Ba3 Al4 Sb6 O21\n1.0\n2.688336 8.825664 0.000000\n-2.688336 8.825664 0.000000\n0.000000 7.500765 13.993807\nBa Al Sb O\n3 4 6 21\ndirect\n0.391943 0.287584 0.841569 Ba\n0.961550 0.038450 0.500000 Ba\n0.712416 0.608057 0.158431 Ba\n0.388573 0.431626 0.370399 Al\n0.105946 0.063135 0.022944 Al\n0.936865 0.894054 0.977056 Al\n0.568374 0.611427 0.629601 Al\n0.090526 0.980887 0.734304 Sb\n0.688193 0.686194 0.398248 Sb\n0.370485 0.307366 0.105405 Sb\n0.692634 0.629515 0.894595 Sb\n0.313806 0.311807 0.601752 Sb\n0.019113 0.909474 0.265696 Sb\n0.890972 0.671407 0.837925 O\n0.526020 0.207893 0.472235 O\n0.189840 0.915201 0.143787 O\n0.527675 0.244983 0.647607 O\n0.243470 0.747629 0.347755 O\n0.834923 0.407653 0.019477 O\n0.381266 0.967635 0.947983 O\n0.017909 0.672137 0.554298 O\n0.667257 0.262289 0.274837 O\n0.737711 0.332743 0.725163 O\n0.327863 0.982091 0.445702 O\n0.032365 0.618734 0.052017 O\n0.592347 0.165077 0.980523 O\n0.252371 0.756530 0.652245 O\n0.755017 0.472325 0.352393 O\n0.058733 0.941267 0.000000 O\n0.397798 0.879459 0.682187 O\n0.120541 0.602202 0.317813 O\n0.084799 0.810160 0.856213 O\n0.792106 0.473980 0.527765 O\n0.328593 0.109028 0.162075 O\n",
"nsites": 34,
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"elements": [
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"chemical_system": "Al-Ba-O-Sb",
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"density_atomic": 0.05120143161082931,
"volume": 664.0439325686523,
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"formula_full": "Ba3 Al4 Sb6 O21",
"formula_reduced": "Ba3Al4(Sb2O7)3",
"formula_anonymous": "A3B4C6D21",
"energy": -228.82008462,
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"updated_at": "2021-11-28T01:35:31.904000Z",
"spacegroup": 5
},
{
"id": "mp-1220747",
"created_at": "2022-09-04T14:41:57.544586Z",
"structure_string": "Nb3 Fe1 Se8 S2\n1.0\n3.500800 0.000000 0.000000\n0.000000 9.419676 0.000000\n0.000000 3.992242 9.291326\nNb Fe Se S\n3 1 8 2\ndirect\n0.000000 0.278956 0.641006 Nb\n0.500000 0.723055 0.368001 Nb\n0.000000 0.541501 0.079356 Nb\n0.500000 0.455247 0.901664 Fe\n0.500000 0.045240 0.761025 Se\n0.000000 0.955898 0.246726 Se\n0.500000 0.486598 0.647518 Se\n0.000000 0.510866 0.369016 Se\n0.500000 0.167393 0.507494 Se\n0.000000 0.836234 0.500578 Se\n0.000000 0.265404 0.914649 Se\n0.500000 0.756278 0.084976 Se\n0.000000 0.630916 0.832194 S\n0.500000 0.346413 0.145794 S\n",
"nsites": 14,
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"elements": [
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"Fe",
"Se",
"S"
],
"chemical_system": "Fe-Nb-S-Se",
"density": 5.584227259087803,
"density_atomic": 0.0456927263744683,
"volume": 306.3944988807403,
"volume_molar": 13.17964857392486,
"formula_full": "Nb3 Fe1 Se8 S2",
"formula_reduced": "Nb3Fe(Se4S)2",
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"energy": -88.9921504,
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{
"id": "mp-774356",
"created_at": "2022-09-04T14:41:57.545451Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n4.970758 0.000000 0.000000\n0.000000 6.633052 0.000000\n0.000000 0.323601 10.898668\nLi Mn Si O\n6 4 4 16\ndirect\n0.957715 0.129198 0.096151 Li\n0.953987 0.384471 0.329136 Li\n0.450368 0.626874 0.403117 Li\n0.042285 0.129198 0.596151 Li\n0.046013 0.384471 0.829136 Li\n0.549632 0.626874 0.903117 Li\n0.952205 0.648432 0.090551 Mn\n0.458692 0.123061 0.417076 Mn\n0.047795 0.648432 0.590551 Mn\n0.541308 0.123061 0.917076 Mn\n0.445143 0.384681 0.162183 Si\n0.936142 0.879483 0.334444 Si\n0.554857 0.384681 0.662183 Si\n0.063858 0.879483 0.834444 Si\n0.551020 0.588625 0.088693 O\n0.561469 0.191181 0.087726 O\n0.112427 0.382780 0.160866 O\n0.020228 0.888217 0.191492 O\n0.549963 0.373590 0.307511 O\n0.604902 0.882678 0.351302 O\n0.040748 0.665951 0.401543 O\n0.048094 0.084089 0.406066 O\n0.448980 0.588625 0.588693 O\n0.438531 0.191181 0.587726 O\n0.887573 0.382780 0.660866 O\n0.979772 0.888217 0.691492 O\n0.450037 0.373590 0.807511 O\n0.395098 0.882678 0.851302 O\n0.959252 0.665951 0.901543 O\n0.951906 0.084089 0.906066 O\n",
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"formula_full": "Li6 Mn4 Si4 O16",
"formula_reduced": "Li3Mn2(SiO4)2",
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{
"id": "mp-1187682",
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"structure_string": "Tm6 Th2\n1.0\n3.542342 -6.135516 0.000000\n3.542342 6.135516 0.000000\n0.000000 0.000000 5.727776\nTm Th\n6 2\ndirect\n0.166376 0.332752 0.250000 Tm\n0.667248 0.833624 0.250000 Tm\n0.166376 0.833624 0.250000 Tm\n0.833624 0.667248 0.750000 Tm\n0.332752 0.166376 0.750000 Tm\n0.833624 0.166376 0.750000 Tm\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n",
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"volume": 248.976067112599,
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"formula_full": "Tm6 Th2",
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{
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"structure_string": "Yb3 Eu1\n1.0\n-2.751890 2.751890 5.489825\n2.751890 -2.751890 5.489825\n2.751890 2.751890 -5.489825\nYb Eu\n3 1\ndirect\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Eu\n",
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"formula_full": "Yb3 Eu1",
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{
"id": "mp-1211561",
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"structure_string": "La16 Mg4 Ni4\n1.0\n0.000000 7.147506 7.147506\n7.147506 0.000000 7.147506\n7.147506 7.147506 0.000000\nLa Mg Ni\n16 4 4\ndirect\n0.593971 0.593971 0.593971 La\n0.593971 0.593971 0.218087 La\n0.593971 0.218087 0.593971 La\n0.218087 0.593971 0.593971 La\n0.061523 0.438477 0.438477 La\n0.438477 0.061523 0.061523 La\n0.438477 0.061523 0.438477 La\n0.061523 0.438477 0.061523 La\n0.438477 0.438477 0.061523 La\n0.061523 0.061523 0.438477 La\n0.186088 0.813912 0.813912 La\n0.813912 0.186088 0.186088 La\n0.813912 0.186088 0.813912 La\n0.186088 0.813912 0.186088 La\n0.813912 0.813912 0.186088 La\n0.186088 0.186088 0.813912 La\n0.829359 0.829359 0.829359 Mg\n0.829359 0.829359 0.511924 Mg\n0.829359 0.511924 0.829359 Mg\n0.511924 0.829359 0.829359 Mg\n0.391433 0.391433 0.391433 Ni\n0.391433 0.391433 0.825700 Ni\n0.391433 0.825700 0.391433 Ni\n0.825700 0.391433 0.391433 Ni\n",
"nsites": 24,
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{
"id": "mp-2629",
"created_at": "2022-09-04T14:41:57.573304Z",
"structure_string": "Ce7 O12\n1.0\n4.381938 -5.185102 0.000000\n4.381938 5.185102 0.000000\n-1.753539 0.000000 6.558335\nCe O\n7 12\ndirect\n0.861757 0.700143 0.399096 Ce\n0.399096 0.861757 0.700143 Ce\n0.700143 0.399096 0.861757 Ce\n0.138243 0.299857 0.600904 Ce\n0.600904 0.138243 0.299857 Ce\n0.299857 0.600904 0.138243 Ce\n0.000000 0.000000 0.000000 Ce\n0.071768 0.930285 0.679029 O\n0.679029 0.071768 0.930285 O\n0.930285 0.679029 0.071768 O\n0.928232 0.069715 0.320971 O\n0.320971 0.928232 0.069715 O\n0.069715 0.320971 0.928232 O\n0.567554 0.822312 0.417445 O\n0.177688 0.582555 0.432446 O\n0.582555 0.432446 0.177688 O\n0.432446 0.177688 0.582555 O\n0.822312 0.417445 0.567554 O\n0.417445 0.567554 0.822312 O\n",
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"volume_molar": 9.445923550741616,
"formula_full": "Ce7 O12",
"formula_reduced": "Ce7O12",
"formula_anonymous": "A7B12",
"energy": -175.36843419,
"energy_per_atom": -9.229917588947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.12443418999996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.550000Z",
"spacegroup": 148
},
{
"id": "mp-1207272",
"created_at": "2022-09-04T14:41:57.574682Z",
"structure_string": "Pr4 Ge4 Ru2\n1.0\n2.207156 5.671445 0.000000\n-2.207156 5.671445 0.000000\n0.000000 5.258563 9.260860\nPr Ge Ru\n4 4 2\ndirect\n0.000542 0.000542 0.326604 Pr\n0.999458 0.999458 0.673396 Pr\n0.815950 0.815950 0.107982 Pr\n0.184050 0.184050 0.892018 Pr\n0.655608 0.655608 0.431586 Ge\n0.344392 0.344392 0.568414 Ge\n0.501650 0.501650 0.127954 Ge\n0.498350 0.498350 0.872046 Ge\n0.728377 0.728377 0.620178 Ru\n0.271623 0.271623 0.379822 Ru\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pr",
"Ge",
"Ru"
],
"chemical_system": "Ge-Pr-Ru",
"density": 7.56555667573762,
"density_atomic": 0.04313123869060925,
"volume": 231.8505172488183,
"volume_molar": 13.962364501511919,
"formula_full": "Pr4 Ge4 Ru2",
"formula_reduced": "Pr2Ge2Ru",
"formula_anonymous": "AB2C2",
"energy": -63.28491129,
"energy_per_atom": -6.328491129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.28491129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.138000Z",
"spacegroup": 12
}
]
}