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{
"id": "mp-19313",
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"structure_string": "Zn2 Fe4 O8\n1.0\n5.228382 -0.001322 3.019734\n1.742498 4.928519 3.018087\n-1.741520 -4.929845 3.019687\nZn Fe O\n2 4 8\ndirect\n0.875000 0.750000 0.875000 Zn\n0.125000 0.250000 0.125000 Zn\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.739411 0.021139 0.739411 O\n0.739411 0.478861 0.739411 O\n0.260546 0.978864 0.718273 O\n0.260589 0.978861 0.260589 O\n0.260589 0.521139 0.260589 O\n0.739454 0.021136 0.281727 O\n0.281727 0.478864 0.739454 O\n0.718273 0.521136 0.260546 O\n",
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{
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{
"id": "mp-655448",
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"structure_string": "Dy6 Ge8\n1.0\n2.030069 -5.361365 0.000000\n2.030069 5.361365 0.000000\n0.000000 0.000000 14.349473\nDy Ge\n6 8\ndirect\n0.838283 0.161717 0.596617 Dy\n0.161717 0.838283 0.403383 Dy\n0.838283 0.161717 0.903383 Dy\n0.161717 0.838283 0.096617 Dy\n0.555534 0.444466 0.750000 Dy\n0.444466 0.555534 0.250000 Dy\n0.284496 0.715504 0.750000 Ge\n0.715504 0.284496 0.250000 Ge\n0.129328 0.870672 0.609403 Ge\n0.500000 0.500000 0.500000 Ge\n0.129328 0.870672 0.890597 Ge\n0.870672 0.129328 0.390597 Ge\n0.500000 0.500000 0.000000 Ge\n0.870672 0.129328 0.109403 Ge\n",
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"formula_full": "Dy6 Ge8",
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{
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"structure_string": "W3 O8\n1.0\n5.167734 0.000000 0.000000\n-1.381544 5.276586 0.000000\n-0.511726 -2.399465 6.505745\nW O\n3 8\ndirect\n0.500000 0.000000 0.000000 W\n0.240762 0.531719 0.186773 W\n0.759238 0.468281 0.813227 W\n0.168391 0.701150 0.422068 O\n0.366617 0.258930 0.227059 O\n0.123459 0.703634 0.973685 O\n0.424735 0.229595 0.830464 O\n0.633383 0.741070 0.772941 O\n0.831609 0.298850 0.577932 O\n0.876541 0.296366 0.026315 O\n0.575265 0.770405 0.169536 O\n",
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{
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"structure_string": "Y4 Fe34\n1.0\n0.000000 0.000000 -8.260227\n-4.239870 -7.346396 0.000000\n-4.239870 7.346396 0.000000\nY Fe\n4 34\ndirect\n0.750000 0.000012 0.999988 Y\n0.250000 0.999988 0.000012 Y\n0.250000 0.666572 0.333428 Y\n0.750000 0.333428 0.666572 Y\n0.606772 0.666685 0.333315 Fe\n0.393228 0.333315 0.666685 Fe\n0.106772 0.333315 0.666685 Fe\n0.893228 0.666685 0.333315 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.670442 0.039862 Fe\n0.750000 0.369545 0.329693 Fe\n0.750000 0.960128 0.630606 Fe\n0.750000 0.369394 0.039872 Fe\n0.750000 0.960138 0.329558 Fe\n0.750000 0.670307 0.630455 Fe\n0.250000 0.329558 0.960138 Fe\n0.250000 0.630455 0.670307 Fe\n0.250000 0.039872 0.369394 Fe\n0.250000 0.630606 0.960128 Fe\n0.250000 0.039862 0.670442 Fe\n0.250000 0.329693 0.369545 Fe\n0.484362 0.833538 0.667467 Fe\n0.484359 0.833758 0.166242 Fe\n0.484362 0.332533 0.166462 Fe\n0.515638 0.166462 0.332533 Fe\n0.515641 0.166242 0.833758 Fe\n0.515638 0.667467 0.833538 Fe\n0.984362 0.166462 0.332533 Fe\n0.984359 0.166242 0.833758 Fe\n0.984362 0.667467 0.833538 Fe\n0.015638 0.833538 0.667467 Fe\n0.015641 0.833758 0.166242 Fe\n0.015638 0.332533 0.166462 Fe\n",
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{
"id": "mp-761574",
"created_at": "2022-09-04T14:44:56.579345Z",
"structure_string": "Co4 Sn4 O12\n1.0\n2.450566 -4.766873 -0.000180\n5.666757 -0.099325 -0.067878\n-2.450843 -1.260440 8.861649\nCo Sn O\n4 4 12\ndirect\n0.961909 0.076292 0.679264 Co\n0.038089 0.923715 0.320741 Co\n0.461917 0.076287 0.179252 Co\n0.538084 0.923713 0.820746 Co\n0.778925 0.442187 0.073680 Sn\n0.278915 0.442181 0.573664 Sn\n0.721091 0.557816 0.426328 Sn\n0.221072 0.557819 0.926328 Sn\n0.019229 0.254036 0.224031 O\n0.519235 0.254059 0.724022 O\n0.572484 0.253965 0.378369 O\n0.072460 0.253961 0.878361 O\n0.972646 0.746060 0.475468 O\n0.472635 0.746023 0.975477 O\n0.527363 0.253984 0.024526 O\n0.027354 0.253948 0.524531 O\n0.927547 0.746023 0.121633 O\n0.427519 0.746035 0.621628 O\n0.480764 0.745936 0.275982 O\n0.980760 0.745962 0.775968 O\n",
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{
"id": "mp-571641",
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"structure_string": "Pr3 Cd3 Pd3\n1.0\n3.891040 -6.739480 0.000000\n3.891040 6.739480 0.000000\n0.000000 0.000000 4.091415\nPr Cd Pd\n3 3 3\ndirect\n0.409445 0.409445 0.500000 Pr\n0.000000 0.590555 0.500000 Pr\n0.590555 0.000000 0.500000 Pr\n0.749826 0.749826 0.000000 Cd\n0.250174 0.000000 0.000000 Cd\n0.000000 0.250174 0.000000 Cd\n0.666667 0.333333 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n",
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{
"id": "mp-1026845",
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"structure_string": "Cs1 K1 Mg14\n1.0\n6.965608 -0.000000 0.000000\n-3.482804 6.032392 -0.000000\n0.000000 -0.000000 10.616500\nCs K Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Cs\n0.166667 0.333333 0.125000 K\n0.171816 0.835907 0.125000 Mg\n0.175635 0.837817 0.625000 Mg\n0.664093 0.328184 0.125000 Mg\n0.662183 0.324365 0.625000 Mg\n0.664093 0.835907 0.125000 Mg\n0.662183 0.837817 0.625000 Mg\n0.350508 0.149492 0.368537 Mg\n0.350508 0.149492 0.881463 Mg\n0.350508 0.701018 0.368537 Mg\n0.350508 0.701018 0.881463 Mg\n0.798982 0.149492 0.368537 Mg\n0.798982 0.149492 0.881463 Mg\n0.833333 0.666667 0.375641 Mg\n0.833333 0.666667 0.874359 Mg\n",
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{
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{
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"structure_string": "Cs1 Cu4 S3\n1.0\n3.969382 0.000000 0.000000\n0.000000 3.969382 0.000000\n0.000000 0.000000 9.689387\nCs Cu S\n1 4 3\ndirect\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.149303 Cu\n0.500000 0.000000 0.850697 Cu\n0.000000 0.500000 0.850697 Cu\n0.000000 0.500000 0.149303 Cu\n0.500000 0.500000 0.728953 S\n0.500000 0.500000 0.271047 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Cu",
"S"
],
"chemical_system": "Cs-Cu-S",
"density": 5.256659259685386,
"density_atomic": 0.05240200362443739,
"volume": 152.6659182220514,
"volume_molar": 11.492195609848032,
"formula_full": "Cs1 Cu4 S3",
"formula_reduced": "CsCu4S3",
"formula_anonymous": "AB3C4",
"energy": -34.41701645,
"energy_per_atom": -4.30212705625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.90801645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.845000Z",
"spacegroup": 123
}
]
}