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{
"id": "mp-1215398",
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"structure_string": "Zr3 Ti1 Mn8\n1.0\n2.434171 -4.216107 0.000000\n2.434171 4.216107 0.000000\n0.000000 0.000000 8.160504\nZr Ti Mn\n3 1 8\ndirect\n0.666667 0.333333 0.441797 Zr\n0.666667 0.333333 0.063675 Zr\n0.000000 0.000000 0.931208 Zr\n0.000000 0.000000 0.563554 Ti\n0.333333 0.666667 0.501386 Mn\n0.333333 0.666667 0.999907 Mn\n0.502508 0.005016 0.745817 Mn\n0.502508 0.497492 0.745817 Mn\n0.994984 0.497492 0.745817 Mn\n0.162934 0.325869 0.253669 Mn\n0.162934 0.837066 0.253669 Mn\n0.674131 0.837066 0.253669 Mn\n",
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{
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"structure_string": "Zr3 Ti1 Fe8\n1.0\n8.198959 -2.474675 0.000000\n8.198959 2.474675 0.000000\n7.452034 0.000000 4.220680\nZr Ti Fe\n3 1 8\ndirect\n0.375112 0.375112 0.375112 Zr\n0.998703 0.998703 0.998703 Zr\n0.501291 0.501291 0.501291 Zr\n0.874890 0.874890 0.874890 Ti\n0.436673 0.936814 0.436673 Fe\n0.937543 0.439505 0.937543 Fe\n0.436673 0.436673 0.936814 Fe\n0.937543 0.937543 0.439505 Fe\n0.187758 0.187758 0.187758 Fe\n0.687496 0.687496 0.687496 Fe\n0.936814 0.436673 0.436673 Fe\n0.439505 0.937543 0.937543 Fe\n",
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{
"id": "mp-1215384",
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"structure_string": "Zr3 Ti1 Cu2\n1.0\n3.174565 0.000000 0.000000\n0.000000 3.174565 0.000000\n0.000000 0.000000 11.110884\nZr Ti Cu\n3 1 2\ndirect\n0.000000 0.000000 0.653548 Zr\n0.000000 0.000000 0.328699 Zr\n0.500000 0.500000 0.851403 Zr\n0.500000 0.500000 0.150886 Ti\n0.000000 0.000000 0.021344 Cu\n0.500000 0.500000 0.494119 Cu\n",
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"spacegroup": 99
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{
"id": "mp-1215408",
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"structure_string": "Zr3 Ti3 P2\n1.0\n0.000000 0.000000 -3.709987\n-1.536001 -3.239487 0.000000\n-10.237441 4.855463 0.000000\nZr Ti P\n3 3 2\ndirect\n0.000000 0.855135 0.996027 Zr\n0.000000 0.364709 0.383818 Zr\n0.000000 0.864579 0.682408 Zr\n0.500000 0.858958 0.220042 Ti\n0.500000 0.364788 0.595481 Ti\n0.500000 0.360357 0.836038 Ti\n0.500000 0.356127 0.063431 P\n0.500000 0.864280 0.444986 P\n",
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"formula_full": "Zr3 Ti3 P2",
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{
"id": "mp-1215386",
"created_at": "2022-09-04T14:47:55.324540Z",
"structure_string": "Zr6 Ti4 Si6\n1.0\n3.907641 -6.768232 0.000000\n3.907641 6.768232 0.000000\n0.000000 0.000000 5.330259\nZr Ti Si\n6 4 6\ndirect\n0.749033 0.749033 0.750000 Zr\n0.250967 0.000000 0.750000 Zr\n0.000000 0.250967 0.750000 Zr\n0.250967 0.250967 0.250000 Zr\n0.749033 0.000000 0.250000 Zr\n0.000000 0.749033 0.250000 Zr\n0.666667 0.333333 0.000000 Ti\n0.333333 0.666667 0.000000 Ti\n0.333333 0.666667 0.500000 Ti\n0.666667 0.333333 0.500000 Ti\n0.398600 0.398600 0.750000 Si\n0.601400 0.000000 0.750000 Si\n0.000000 0.601400 0.750000 Si\n0.601400 0.601400 0.250000 Si\n0.398600 0.000000 0.250000 Si\n0.000000 0.398600 0.250000 Si\n",
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"formula_full": "Zr6 Ti4 Si6",
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"spacegroup": 193
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{
"id": "mp-1215762",
"created_at": "2022-09-04T14:44:02.532001Z",
"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",
"nsites": 25,
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"formula_full": "Zr3 Ti2 Pb5 O15",
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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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{
"id": "mp-1215889",
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"structure_string": "Zr3 Ti2 Pb5 O15\n1.0\n2.920938 8.726242 0.000000\n-2.920938 8.726242 0.000000\n0.000000 1.960681 7.032755\nZr Ti Pb O\n3 2 5 15\ndirect\n0.998635 0.998635 0.972163 Zr\n0.598677 0.598677 0.571612 Zr\n0.201257 0.201257 0.169731 Zr\n0.801897 0.801897 0.761329 Ti\n0.402614 0.402614 0.362165 Ti\n0.799417 0.799417 0.220272 Pb\n0.393714 0.393714 0.822795 Pb\n0.993485 0.993485 0.437110 Pb\n0.607473 0.607473 0.021799 Pb\n0.208379 0.208379 0.625240 Pb\n0.697937 0.195314 0.214487 O\n0.314985 0.790590 0.805234 O\n0.914976 0.396794 0.401443 O\n0.516156 0.990111 0.992564 O\n0.098850 0.598661 0.606133 O\n0.195314 0.697937 0.214487 O\n0.790590 0.314985 0.805234 O\n0.396794 0.914976 0.401443 O\n0.990111 0.516156 0.992564 O\n0.598661 0.098850 0.606133 O\n0.092317 0.092317 0.115844 O\n0.700825 0.700825 0.710316 O\n0.302037 0.302037 0.311591 O\n0.893696 0.893696 0.898083 O\n0.491205 0.491205 0.503229 O\n",
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{
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"structure_string": "Zr6 Ti4 Ga6\n1.0\n3.980754 -6.894868 0.000000\n3.980754 6.894868 0.000000\n0.000000 0.000000 5.497602\nZr Ti Ga\n6 4 6\ndirect\n0.242821 0.000000 0.250000 Zr\n0.242821 0.242821 0.750000 Zr\n0.000000 0.757179 0.750000 Zr\n0.000000 0.242821 0.250000 Zr\n0.757179 0.757179 0.250000 Zr\n0.757179 0.000000 0.750000 Zr\n0.666667 0.333333 0.000000 Ti\n0.333333 0.666667 0.500000 Ti\n0.666667 0.333333 0.500000 Ti\n0.333333 0.666667 0.000000 Ti\n0.598499 0.000000 0.250000 Ga\n0.401501 0.000000 0.750000 Ga\n0.000000 0.598499 0.250000 Ga\n0.000000 0.401501 0.750000 Ga\n0.598499 0.598499 0.750000 Ga\n0.401501 0.401501 0.250000 Ga\n",
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{
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"structure_string": "Zr3 Te1 Pb4 O13\n1.0\n6.663218 -3.842671 0.000000\n6.663218 3.842671 0.000000\n4.447153 0.000000 6.275940\nZr Te Pb O\n3 1 4 13\ndirect\n0.998906 0.500774 0.500774 Zr\n0.500774 0.500774 0.998906 Zr\n0.500774 0.998906 0.500774 Zr\n0.500392 0.500392 0.500392 Te\n0.501497 0.000640 0.000640 Pb\n0.000640 0.000640 0.501497 Pb\n0.000640 0.501497 0.000640 Pb\n0.998309 0.998309 0.998309 Pb\n0.167940 0.571365 0.167940 O\n0.566419 0.198922 0.566419 O\n0.167940 0.167940 0.571365 O\n0.566419 0.566419 0.198922 O\n0.571365 0.167940 0.167940 O\n0.198922 0.566419 0.566419 O\n0.828304 0.434033 0.828304 O\n0.435641 0.800467 0.435641 O\n0.828304 0.828304 0.434033 O\n0.435641 0.435641 0.800467 O\n0.434033 0.828304 0.828304 O\n0.800467 0.435641 0.435641 O\n0.871672 0.871672 0.871672 O\n",
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{
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"structure_string": "Zr3 Te2\n1.0\n4.440015 -3.052758 0.000000\n4.440015 3.052758 0.000000\n2.341074 0.000000 4.853086\nZr Te\n3 2\ndirect\n0.000000 0.645514 0.354486 Zr\n0.645514 0.354486 0.000000 Zr\n0.354486 0.000000 0.645514 Zr\n0.159155 0.159155 0.159155 Te\n0.840845 0.840845 0.840845 Te\n",
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"total_magnetization": 0.0001637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.879000Z",
"spacegroup": 155
},
{
"id": "mp-1103188",
"created_at": "2022-09-04T14:43:18.962243Z",
"structure_string": "Zr9 Te3\n1.0\n10.930876 -2.846109 0.000000\n10.930876 2.846109 0.000000\n10.189824 0.000000 4.873588\nZr Te\n9 3\ndirect\n0.414927 0.911768 0.414927 Zr\n0.414927 0.414927 0.911768 Zr\n0.911768 0.414927 0.414927 Zr\n0.585073 0.088232 0.585073 Zr\n0.585073 0.585073 0.088232 Zr\n0.088232 0.585073 0.585073 Zr\n0.667239 0.667239 0.667239 Zr\n0.332761 0.332761 0.332761 Zr\n0.500000 0.500000 0.500000 Zr\n0.873440 0.873440 0.873440 Te\n0.126560 0.126560 0.126560 Te\n0.000000 0.000000 0.000000 Te\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zr",
"Te"
],
"chemical_system": "Te-Zr",
"density": 6.592101784796319,
"density_atomic": 0.03957272360494591,
"volume": 303.2391735225474,
"volume_molar": 15.217908224157044,
"formula_full": "Zr9 Te3",
"formula_reduced": "Zr3Te",
"formula_anonymous": "AB3",
"energy": -85.43099269000001,
"energy_per_atom": -7.1192493908333345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.16499269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137965,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.618000Z",
"spacegroup": 166
}
]
}