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"results": [
{
"id": "mp-1215813",
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"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",
"created_at": "2022-09-04T14:48:05.745575Z",
"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",
"nsites": 25,
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"formula_full": "Zr3 Ti2 Pb5 O15",
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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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"volume": 198.9129912209131,
"volume_molar": 9.982350267708192,
"formula_full": "Zr3 Ti1 Zn8",
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},
{
"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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"volume": 290.6996669601811,
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"formula_full": "Zr3 Ti1 Pb4 O12",
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"updated_at": "2021-11-28T01:36:19.355000Z",
"spacegroup": 1
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{
"id": "mp-1335741",
"created_at": "2022-09-04T14:40:28.810047Z",
"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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{
"id": "mp-1215936",
"created_at": "2022-09-04T14:42:03.843271Z",
"structure_string": "Zr3 Ti1 Pb4 O12\n1.0\n11.728188 0.000000 0.000000\n0.000000 4.250151 0.000000\n0.000000 0.122824 5.935743\nZr Ti Pb O\n3 1 4 12\ndirect\n0.245665 0.031216 0.527199 Zr\n0.500000 0.030862 0.029210 Zr\n0.754335 0.031216 0.527199 Zr\n0.000000 0.053719 0.030922 Ti\n0.500000 0.583089 0.578335 Pb\n0.759713 0.586951 0.071864 Pb\n0.000000 0.580709 0.586352 Pb\n0.240287 0.586951 0.071864 Pb\n0.620513 0.987135 0.745337 O\n0.878207 0.987337 0.239206 O\n0.115712 0.979179 0.764656 O\n0.365228 0.985362 0.248735 O\n0.379487 0.987135 0.745337 O\n0.634772 0.985362 0.248735 O\n0.884288 0.979179 0.764656 O\n0.121793 0.987337 0.239206 O\n0.500000 0.511521 0.984226 O\n0.758292 0.512227 0.487407 O\n0.000000 0.479203 0.000060 O\n0.241708 0.512227 0.487407 O\n",
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{
"id": "mp-1207388",
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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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{
"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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{
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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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"energy_uncorrected": -33.71033185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.879000Z",
"spacegroup": 155
},
{
"id": "mp-1215669",
"created_at": "2022-09-04T14:47:15.837654Z",
"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",
"nsites": 21,
"nelements": 4,
"elements": [
"Zr",
"Te",
"Pb",
"O"
],
"chemical_system": "O-Pb-Te-Zr",
"density": 7.430214793631948,
"density_atomic": 0.06534213055124603,
"volume": 321.38529648234044,
"volume_molar": 9.216321398147556,
"formula_full": "Zr3 Te1 Pb4 O13",
"formula_reduced": "Zr3TePb4O13",
"formula_anonymous": "AB3C4D13",
"energy": -160.89423902,
"energy_per_atom": -7.661630429523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.96323902,
"band_gap": 1.8126,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.133000Z",
"spacegroup": 160
}
]
}