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{
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{
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"structure_string": "Zr3 Ti1 O8\n1.0\n-2.549876 2.549876 5.312862\n2.549876 -2.549876 5.312862\n2.549876 2.549876 -5.312862\nZr Ti O\n3 1 8\ndirect\n0.250000 0.750000 0.500000 Zr\n0.750000 0.250000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Ti\n0.550259 0.134113 0.000000 O\n0.134113 0.550258 0.000000 O\n0.865887 0.865887 0.416146 O\n0.449742 0.449742 0.583854 O\n0.312849 0.867166 0.000000 O\n0.867166 0.312849 0.000000 O\n0.132834 0.132834 0.445683 O\n0.687151 0.687151 0.554317 O\n",
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{
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"formula_full": "Zr3 Ti1 Pb4 O12",
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"updated_at": "2021-11-28T01:35:46.193000Z",
"spacegroup": 6
},
{
"id": "mp-1215966",
"created_at": "2022-09-04T14:43:51.349413Z",
"structure_string": "Zr3 Ti1 Pb4 O12\n1.0\n1.711944 4.795244 -2.915677\n-1.725637 -4.808765 -3.017169\n-8.481512 4.800292 2.921956\nZr Ti Pb O\n3 1 4 12\ndirect\n0.350506 0.701125 0.113662 Zr\n0.854701 0.708291 0.622080 Zr\n0.103647 0.207098 0.368193 Zr\n0.600218 0.200002 0.866525 Ti\n0.197611 0.396385 0.739851 Pb\n0.695008 0.388925 0.223330 Pb\n0.448340 0.894053 0.485085 Pb\n0.939563 0.881548 0.979241 Pb\n0.767584 0.014603 0.768706 O\n0.279585 0.004022 0.258542 O\n0.476578 0.508479 0.515582 O\n0.968196 0.495840 0.006969 O\n0.973324 0.008013 0.512727 O\n0.479452 0.012436 0.997902 O\n0.498826 0.495662 0.978149 O\n0.999428 0.508514 0.483652 O\n0.272377 0.013924 0.741565 O\n0.755994 0.004872 0.228249 O\n0.777388 0.497012 0.760372 O\n0.285074 0.505996 0.257418 O\n",
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{
"id": "mp-1335741",
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"structure_string": "Zr3 Ti1 Pb4 O12\n1.0\n-5.867392 0.000000 0.000000\n2.933157 5.157094 0.000000\n-0.003541 -3.349539 -9.607145\nZr Ti Pb O\n3 1 4 12\ndirect\n0.649381 0.412537 0.886338 Zr\n0.146410 0.913789 0.377920 Zr\n0.896549 0.161095 0.631807 Zr\n0.400216 0.666523 0.133475 Ti\n0.801226 0.343466 0.260149 Pb\n0.306082 0.834405 0.776670 Pb\n0.554287 0.591032 0.514915 Pb\n0.058015 0.097693 0.020759 Pb\n0.752981 0.754103 0.231294 O\n0.275563 0.254519 0.741458 O\n0.968099 0.007103 0.484418 O\n0.472356 0.511129 0.993031 O\n0.965311 0.504714 0.487273 O\n0.467016 0.985467 0.002098 O\n0.003164 0.482488 0.021851 O\n0.490914 0.975138 0.516349 O\n0.258453 0.727641 0.258435 O\n0.751122 0.223377 0.771751 O\n0.280376 0.263359 0.239628 O\n0.779078 0.751422 0.742582 O\n",
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"formula_full": "Zr3 Ti1 Pb4 O12",
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{
"id": "mp-1215394",
"created_at": "2022-09-04T14:42:27.904078Z",
"structure_string": "Zr3 Ti1 Zn8\n1.0\n8.610581 -2.602420 0.000000\n8.610581 2.602420 0.000000\n7.824038 0.000000 4.438368\nZr Ti Zn\n3 1 8\ndirect\n0.624410 0.624410 0.624410 Zr\n0.002004 0.002004 0.002004 Zr\n0.498235 0.498235 0.498235 Zr\n0.125510 0.125510 0.125510 Ti\n0.563013 0.063169 0.563013 Zn\n0.062342 0.561049 0.062342 Zn\n0.063169 0.563013 0.563013 Zn\n0.561049 0.062342 0.062342 Zn\n0.812483 0.812483 0.812483 Zn\n0.312429 0.312429 0.312429 Zn\n0.563013 0.563013 0.063169 Zn\n0.062342 0.062342 0.561049 Zn\n",
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},
{
"id": "mp-1215813",
"created_at": "2022-09-04T14:39:31.839283Z",
"structure_string": "Zr3 Ti2 Pb5 O15\n1.0\n12.260414 -2.918798 0.000000\n12.260414 2.918798 0.000000\n11.565545 0.000000 5.007525\nZr Ti Pb O\n3 2 5 15\ndirect\n0.396670 0.396670 0.396670 Zr\n0.994636 0.994636 0.994636 Zr\n0.592000 0.592000 0.592000 Zr\n0.191801 0.191801 0.191801 Ti\n0.794426 0.794426 0.794426 Ti\n0.281807 0.281807 0.281807 Pb\n0.883668 0.883668 0.883668 Pb\n0.489911 0.489911 0.489911 Pb\n0.088379 0.088379 0.088379 Pb\n0.684686 0.684686 0.684686 Pb\n0.918800 0.387239 0.387239 O\n0.504107 0.999482 0.999482 O\n0.101467 0.605530 0.605530 O\n0.717826 0.195092 0.195092 O\n0.317075 0.791738 0.791738 O\n0.387239 0.387239 0.918800 O\n0.999482 0.999482 0.504107 O\n0.605530 0.605530 0.101467 O\n0.195092 0.195092 0.717826 O\n0.791738 0.791738 0.317075 O\n0.387239 0.918800 0.387239 O\n0.999482 0.504107 0.999482 O\n0.605530 0.101467 0.605530 O\n0.195092 0.717826 0.195092 O\n0.791738 0.317075 0.791738 O\n",
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{
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"structure_string": "Zr3 Ti2 Pb5 O15\n1.0\n2.900727 14.629227 0.000000\n-2.900727 14.629227 0.000000\n0.000000 0.097030 4.265349\nZr Ti Pb O\n3 2 5 15\ndirect\n0.109241 0.109241 0.537256 Zr\n0.902247 0.902247 0.540245 Zr\n0.505893 0.505893 0.537529 Zr\n0.706497 0.706497 0.518066 Ti\n0.302788 0.302788 0.521212 Ti\n0.995881 0.995881 0.986392 Pb\n0.599940 0.599940 0.984551 Pb\n0.204123 0.204123 0.972718 Pb\n0.796363 0.796363 0.976270 Pb\n0.392987 0.392987 0.986106 Pb\n0.116816 0.116816 0.059803 O\n0.713313 0.713313 0.096636 O\n0.308287 0.308287 0.101530 O\n0.910154 0.910154 0.064645 O\n0.513627 0.513627 0.061250 O\n0.803635 0.320602 0.588859 O\n0.420355 0.909578 0.588775 O\n0.008674 0.511974 0.598828 O\n0.587795 0.123544 0.599292 O\n0.197446 0.720038 0.592142 O\n0.320602 0.803635 0.588859 O\n0.909578 0.420355 0.588775 O\n0.511974 0.008674 0.598828 O\n0.123544 0.587795 0.599292 O\n0.720038 0.197446 0.592142 O\n",
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{
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{
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{
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{
"id": "mp-1207410",
"created_at": "2022-09-04T14:46:34.981385Z",
"structure_string": "Zr3 Tl2 Cu2 S8\n1.0\n1.858984 7.271334 0.000000\n-1.858984 7.271334 0.000000\n0.000000 5.851624 12.732003\nZr Tl Cu S\n3 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.845255 0.845255 0.381430 Zr\n0.154745 0.154745 0.618570 Zr\n0.826713 0.826713 0.801606 Tl\n0.173287 0.173287 0.198394 Tl\n0.459124 0.459124 0.196100 Cu\n0.540876 0.540876 0.803900 Cu\n0.861144 0.861144 0.191048 S\n0.138856 0.138856 0.808952 S\n0.791556 0.791556 0.581496 S\n0.208444 0.208444 0.418504 S\n0.477281 0.477281 0.351002 S\n0.522719 0.522719 0.648998 S\n0.602617 0.602617 0.042052 S\n0.397383 0.397383 0.957948 S\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Zr",
"Tl",
"Cu",
"S"
],
"chemical_system": "Cu-S-Tl-Zr",
"density": 5.14292798044033,
"density_atomic": 0.04357875164761025,
"volume": 344.2044444341618,
"volume_molar": 13.818984097334138,
"formula_full": "Zr3 Tl2 Cu2 S8",
"formula_reduced": "Zr3Tl2(CuS4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -92.17123699,
"energy_per_atom": -6.144749132666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.14723699,
"band_gap": 0.7078000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.888000Z",
"spacegroup": 12
},
{
"id": "mp-1207399",
"created_at": "2022-09-04T14:45:26.933660Z",
"structure_string": "Zr3 Tl2 Cu2 Se8\n1.0\n1.929294 7.443185 0.000000\n-1.929294 7.443185 0.000000\n0.000000 6.019014 13.229257\nZr Tl Cu Se\n3 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.845509 0.845509 0.380237 Zr\n0.154491 0.154491 0.619763 Zr\n0.831598 0.831598 0.801557 Tl\n0.168402 0.168402 0.198443 Tl\n0.457287 0.457287 0.197955 Cu\n0.542713 0.542713 0.802045 Cu\n0.855097 0.855097 0.190710 Se\n0.144903 0.144903 0.809290 Se\n0.796264 0.796264 0.581483 Se\n0.203736 0.203736 0.418517 Se\n0.482906 0.482906 0.352888 Se\n0.517094 0.517094 0.647112 Se\n0.607345 0.607345 0.042111 Se\n0.392655 0.392655 0.957889 Se\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Zr",
"Tl",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tl-Zr",
"density": 6.298742712303581,
"density_atomic": 0.039479221743468455,
"volume": 379.94669949342756,
"volume_molar": 15.253950037645609,
"formula_full": "Zr3 Tl2 Cu2 Se8",
"formula_reduced": "Zr3Tl2(CuSe4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -84.67012387,
"energy_per_atom": -5.644674924666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.89412387,
"band_gap": 0.3181999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.002000Z",
"spacegroup": 12
}
]
}