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{
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{
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{
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{
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{
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"id": "mp-1100141",
"created_at": "2022-09-04T14:45:16.315677Z",
"structure_string": "K20 Na12 Ta28 Nb4 O80\n1.0\n0.024989 -0.014356 11.499808\n11.388732 -0.015458 0.024525\n-5.727691 15.865280 -5.781568\nK Na Ta Nb O\n20 12 28 4 80\ndirect\n0.308336 0.064861 0.121159 K\n0.305943 0.565829 0.123003 K\n0.810584 0.058464 0.121495 K\n0.803851 0.554872 0.119672 K\n0.813722 0.567913 0.625181 K\n0.191972 0.944914 0.381126 K\n0.185822 0.930812 0.872033 K\n0.689754 0.438249 0.380450 K\n0.675689 0.429553 0.872657 K\n0.689146 0.936433 0.377679 K\n0.688133 0.932453 0.887757 K\n0.054895 0.313370 0.121151 K\n0.061504 0.812799 0.119957 K\n0.558658 0.308843 0.122229 K\n0.560865 0.808059 0.122346 K\n0.437718 0.193446 0.380145 K\n0.434412 0.694421 0.377236 K\n0.441946 0.700812 0.877994 K\n0.937274 0.687289 0.381722 K\n0.937594 0.692142 0.875558 K\n0.294424 0.069869 0.606882 Na\n0.313085 0.570315 0.614235 Na\n0.804776 0.068675 0.611135 Na\n0.188264 0.437042 0.384638 Na\n0.188743 0.433469 0.894166 Na\n0.042654 0.288649 0.604864 Na\n0.063484 0.803085 0.613453 Na\n0.556806 0.304566 0.612200 Na\n0.547078 0.788585 0.604470 Na\n0.437921 0.206721 0.894510 Na\n0.944655 0.198347 0.384637 Na\n0.940450 0.204906 0.889199 Na\n0.996848 0.001626 0.999615 Ta\n0.998980 0.002045 0.500572 Ta\n0.995238 0.500042 0.998168 Ta\n0.003806 0.503790 0.507228 Ta\n0.496326 0.999841 0.998385 Ta\n0.500053 0.002945 0.503061 Ta\n0.494559 0.499102 0.997318 Ta\n0.499685 0.502306 0.501106 Ta\n0.246349 0.251041 0.999486 Ta\n0.250917 0.256316 0.504989 Ta\n0.245658 0.747053 0.995074 Ta\n0.250588 0.752752 0.502626 Ta\n0.746754 0.248565 0.000545 Ta\n0.750328 0.251675 0.501060 Ta\n0.747642 0.746727 0.999118 Ta\n0.749757 0.753288 0.502315 Ta\n0.119510 0.129467 0.253089 Ta\n0.099139 0.109235 0.748233 Ta\n0.102811 0.625471 0.251043 Ta\n0.640886 0.111541 0.250862 Ta\n0.588016 0.076388 0.748083 Ta\n0.623488 0.606129 0.250056 Ta\n0.357688 0.392015 0.251400 Ta\n0.372923 0.895907 0.249437 Ta\n0.878737 0.374425 0.254773 Ta\n0.873647 0.382386 0.748724 Ta\n0.892991 0.874297 0.250673 Ta\n0.843833 0.899444 0.748416 Ta\n0.149173 0.564895 0.749257 Nb\n0.618582 0.611657 0.747925 Nb\n0.343530 0.411523 0.748916 Nb\n0.386287 0.924425 0.748216 Nb\n0.120271 0.126250 0.497211 O\n0.117261 0.123513 0.992010 O\n0.127947 0.627854 0.503356 O\n0.120310 0.621485 0.994970 O\n0.625195 0.127416 0.503922 O\n0.619478 0.125676 0.997711 O\n0.622360 0.627489 0.498097 O\n0.620348 0.622595 0.997168 O\n0.121371 0.375610 0.999849 O\n0.126827 0.380168 0.507422 O\n0.121691 0.875252 0.996489 O\n0.130308 0.884261 0.513433 O\n0.617448 0.370790 0.996071 O\n0.625472 0.377397 0.505726 O\n0.623118 0.876029 0.002896 O\n0.626780 0.881200 0.507218 O\n0.375118 0.129484 0.504025 O\n0.369111 0.125101 0.994928 O\n0.369597 0.623577 0.495710 O\n0.368859 0.623032 0.998062 O\n0.871635 0.123342 0.493083 O\n0.870195 0.124150 0.996358 O\n0.877802 0.629405 0.503522 O\n0.871197 0.621660 0.997595 O\n0.370090 0.375014 0.999603 O\n0.376304 0.381694 0.508969 O\n0.372969 0.876213 0.999097 O\n0.377315 0.879708 0.505440 O\n0.869440 0.370974 0.997087 O\n0.879164 0.376978 0.505832 O\n0.875962 0.876028 0.003004 O\n0.878954 0.882410 0.508900 O\n0.062160 0.073383 0.127127 O\n0.058172 0.092627 0.630325 O\n0.058094 0.571597 0.128368 O\n0.073488 0.576216 0.634056 O\n0.563843 0.070686 0.128416 O\n0.560910 0.076146 0.634837 O\n0.560476 0.566467 0.127391 O\n0.560898 0.579078 0.624929 O\n0.431570 0.428455 0.372356 O\n0.424178 0.432942 0.870695 O\n0.436429 0.937302 0.375593 O\n0.438400 0.941906 0.869937 O\n0.940544 0.428174 0.376567 O\n0.932114 0.426923 0.871875 O\n0.940616 0.924054 0.375183 O\n0.920768 0.937833 0.869207 O\n0.307101 0.310058 0.126381 O\n0.304717 0.303559 0.629487 O\n0.311016 0.813187 0.127362 O\n0.327430 0.811238 0.630377 O\n0.810583 0.305926 0.125909 O\n0.820988 0.299144 0.625395 O\n0.816204 0.803494 0.129792 O\n0.809673 0.813227 0.629105 O\n0.184668 0.203170 0.375762 O\n0.180766 0.202820 0.867147 O\n0.179489 0.700274 0.374887 O\n0.189921 0.684501 0.867480 O\n0.684357 0.194783 0.372850 O\n0.675349 0.174985 0.864193 O\n0.686307 0.693070 0.374046 O\n0.688801 0.687570 0.874139 O\n0.501959 0.005853 0.251811 O\n0.422472 0.104436 0.749050 O\n0.497951 0.493387 0.250725 O\n0.480912 0.508524 0.745528 O\n0.000786 0.005839 0.253029 O\n0.994612 0.983807 0.748240 O\n0.994734 0.498671 0.251889 O\n0.978978 0.508039 0.750295 O\n0.237769 0.503279 0.253498 O\n0.169971 0.388321 0.748435 O\n0.246588 0.006120 0.252506 O\n0.222966 0.996447 0.742167 O\n0.749629 0.495239 0.251020 O\n0.720104 0.451648 0.739564 O\n0.760752 0.000158 0.254026 O\n0.677005 0.925598 0.737580 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 6.220155058358426,
"density_atomic": 0.0693682135377342,
"volume": 2075.878744111932,
"volume_molar": 8.681412498426441,
"formula_full": "K20 Na12 Ta28 Nb4 O80",
"formula_reduced": "K5Na3Ta7NbO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1188.84627151,
"energy_per_atom": -8.25587688548611,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1133.88627151,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5106533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.851000Z",
"spacegroup": 1
},
{
"id": "mp-755869",
"created_at": "2022-09-04T14:45:16.438051Z",
"structure_string": "Dy4 Mn4 O14\n1.0\n0.000000 5.017615 5.017615\n5.017615 0.000000 5.017615\n5.017615 5.017615 0.000000\nDy Mn O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Dy\n0.125000 0.125000 0.625000 Dy\n0.625000 0.125000 0.125000 Dy\n0.125000 0.125000 0.125000 Dy\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.295023 0.704977 0.704977 O\n0.545023 0.954977 0.954977 O\n0.704977 0.704977 0.295023 O\n0.295023 0.295023 0.704977 O\n0.000000 0.000000 0.000000 O\n0.704977 0.295023 0.704977 O\n0.295023 0.704977 0.295023 O\n0.954977 0.545023 0.954977 O\n0.545023 0.545023 0.954977 O\n0.954977 0.954977 0.545023 O\n0.250000 0.250000 0.250000 O\n0.545023 0.954977 0.545023 O\n0.704977 0.295023 0.295023 O\n0.954977 0.545023 0.545023 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Dy",
"Mn",
"O"
],
"chemical_system": "Dy-Mn-O",
"density": 7.18857309524285,
"density_atomic": 0.08707644301093588,
"volume": 252.6515695782042,
"volume_molar": 6.915924160158543,
"formula_full": "Dy4 Mn4 O14",
"formula_reduced": "Dy2Mn2O7",
"formula_anonymous": "A2B2C7",
"energy": -188.04817501,
"energy_per_atom": -8.547644318636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.75817501,
"band_gap": 0.9041,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9995912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.139000Z",
"spacegroup": 227
}
]
}