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{
"id": "mp-530557",
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"structure_string": "Ti10 Mn20 O40\n1.0\n5.381712 0.081784 3.061564\n1.872650 5.030005 3.059116\n0.004468 -0.012280 30.608501\nTi Mn O\n10 20 40\ndirect\n0.008607 0.000095 0.999534 Ti\n0.131531 0.620428 0.125415 Ti\n0.620469 0.130481 0.125636 Ti\n0.125601 0.625669 0.324859 Ti\n0.625662 0.125488 0.324885 Ti\n0.125525 0.624983 0.524904 Ti\n0.625503 0.125246 0.524919 Ti\n0.126177 0.625076 0.724361 Ti\n0.626436 0.125332 0.724818 Ti\n0.143362 0.624865 0.920893 Ti\n0.242307 0.246442 0.051104 Mn\n0.240291 0.241314 0.252579 Mn\n0.631509 0.625380 0.024466 Mn\n0.008516 0.008141 0.197706 Mn\n0.626418 0.627908 0.124476 Mn\n0.626642 0.626149 0.224658 Mn\n0.241193 0.241953 0.451637 Mn\n0.009065 0.008137 0.398268 Mn\n0.625343 0.625358 0.324984 Mn\n0.241482 0.241154 0.651554 Mn\n0.009436 0.008021 0.598177 Mn\n0.625421 0.625316 0.424900 Mn\n0.625069 0.624987 0.525016 Mn\n0.238707 0.253524 0.849577 Mn\n0.007719 0.001165 0.800800 Mn\n0.626035 0.625065 0.624790 Mn\n0.626431 0.624677 0.724887 Mn\n0.626493 0.128072 0.925364 Mn\n0.629791 0.624818 0.824302 Mn\n0.625285 0.622021 0.925473 Mn\n0.376725 0.374427 0.080869 O\n0.371627 0.372335 0.170401 O\n0.361636 0.835492 0.080941 O\n0.833270 0.360974 0.081673 O\n0.373502 0.373085 0.281210 O\n0.418595 0.887158 0.168586 O\n0.371770 0.372004 0.369723 O\n0.888291 0.418792 0.168292 O\n0.883560 0.882371 0.075454 O\n0.364377 0.833774 0.280550 O\n0.833410 0.364853 0.280511 O\n0.877482 0.876626 0.168347 O\n0.372199 0.371269 0.481531 O\n0.417216 0.884744 0.369688 O\n0.372209 0.372155 0.569620 O\n0.885311 0.416849 0.369639 O\n0.879116 0.878911 0.279859 O\n0.364912 0.833175 0.480201 O\n0.833001 0.365221 0.480165 O\n0.877497 0.877820 0.368589 O\n0.373077 0.369485 0.681355 O\n0.417575 0.883332 0.570125 O\n0.376325 0.373621 0.768171 O\n0.884810 0.416582 0.569896 O\n0.366349 0.832519 0.679593 O\n0.878090 0.877667 0.480278 O\n0.833784 0.365980 0.679328 O\n0.878013 0.877962 0.568502 O\n0.419762 0.880603 0.770933 O\n0.354808 0.395946 0.878703 O\n0.886452 0.413247 0.770387 O\n0.354567 0.395316 0.970508 O\n0.878563 0.875834 0.680188 O\n0.355678 0.844844 0.878328 O\n0.839288 0.393032 0.874739 O\n0.880866 0.880285 0.767640 O\n0.375793 0.870503 0.975933 O\n0.886966 0.374735 0.974590 O\n0.876831 0.852042 0.883989 O\n0.884674 0.867163 0.976022 O\n",
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{
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"structure_string": "Ni8 P24 O72\n1.0\n10.001574 0.000000 0.000000\n0.000000 10.630531 0.000000\n0.000000 0.000000 13.695996\nNi P O\n8 24 72\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.027670 0.500000 0.250000 Ni\n0.527670 0.500000 0.250000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.472330 0.500000 0.750000 Ni\n0.972330 0.500000 0.750000 Ni\n0.287040 0.476804 0.101945 P\n0.787040 0.523196 0.101945 P\n0.450924 0.253263 0.124943 P\n0.950924 0.746737 0.124943 P\n0.262602 0.047778 0.146415 P\n0.762602 0.952222 0.146415 P\n0.762602 0.047778 0.353585 P\n0.262602 0.952222 0.353585 P\n0.950924 0.253263 0.375057 P\n0.450924 0.746737 0.375057 P\n0.287040 0.523196 0.398055 P\n0.787040 0.476804 0.398055 P\n0.712960 0.476804 0.601945 P\n0.212960 0.523196 0.601945 P\n0.549076 0.253263 0.624943 P\n0.049076 0.746737 0.624943 P\n0.737398 0.047778 0.646415 P\n0.237398 0.952222 0.646415 P\n0.237398 0.047778 0.853585 P\n0.737398 0.952222 0.853585 P\n0.049076 0.253263 0.875057 P\n0.549076 0.746737 0.875057 P\n0.212960 0.476804 0.898055 P\n0.712960 0.523196 0.898055 P\n0.250000 0.543710 0.000000 O\n0.750000 0.456290 0.000000 O\n0.531322 0.169399 0.058736 O\n0.031322 0.830601 0.058736 O\n0.362487 0.351053 0.062378 O\n0.862487 0.648947 0.062378 O\n0.144080 0.082458 0.085542 O\n0.644080 0.917542 0.085542 O\n0.864401 0.042607 0.105713 O\n0.364401 0.957393 0.105713 O\n0.161994 0.435599 0.153393 O\n0.661994 0.564401 0.153393 O\n0.883969 0.439056 0.154716 O\n0.383969 0.560944 0.154716 O\n0.337555 0.175049 0.181928 O\n0.837555 0.824951 0.181928 O\n0.537059 0.323532 0.196478 O\n0.037059 0.676468 0.196478 O\n0.206773 0.000000 0.250000 O\n0.706773 0.000000 0.250000 O\n0.037059 0.323532 0.303522 O\n0.537059 0.676468 0.303522 O\n0.837555 0.175049 0.318072 O\n0.337555 0.824951 0.318072 O\n0.383969 0.439056 0.345284 O\n0.883969 0.560944 0.345284 O\n0.661994 0.435599 0.346607 O\n0.161994 0.564401 0.346607 O\n0.364401 0.042607 0.394287 O\n0.864401 0.957393 0.394287 O\n0.644080 0.082458 0.414458 O\n0.144080 0.917542 0.414458 O\n0.362487 0.648947 0.437622 O\n0.862487 0.351053 0.437622 O\n0.031322 0.169399 0.441264 O\n0.531322 0.830601 0.441264 O\n0.250000 0.456290 0.500000 O\n0.750000 0.543710 0.500000 O\n0.468678 0.169399 0.558736 O\n0.968678 0.830601 0.558736 O\n0.637513 0.351053 0.562378 O\n0.137513 0.648947 0.562378 O\n0.855920 0.082458 0.585542 O\n0.355920 0.917542 0.585542 O\n0.135599 0.042607 0.605713 O\n0.635599 0.957393 0.605713 O\n0.838006 0.435599 0.653393 O\n0.338006 0.564401 0.653393 O\n0.116031 0.439056 0.654716 O\n0.616031 0.560944 0.654716 O\n0.662445 0.175049 0.681928 O\n0.162445 0.824951 0.681928 O\n0.462941 0.323532 0.696478 O\n0.962941 0.676468 0.696478 O\n0.293227 0.000000 0.750000 O\n0.793227 0.000000 0.750000 O\n0.962941 0.323532 0.803522 O\n0.462941 0.676468 0.803522 O\n0.162445 0.175049 0.818072 O\n0.662445 0.824951 0.818072 O\n0.616031 0.439056 0.845284 O\n0.116031 0.560944 0.845284 O\n0.338006 0.435599 0.846607 O\n0.838006 0.564401 0.846607 O\n0.635599 0.042607 0.894287 O\n0.135599 0.957393 0.894287 O\n0.355920 0.082458 0.914458 O\n0.855920 0.917542 0.914458 O\n0.137513 0.351053 0.937622 O\n0.637513 0.648947 0.937622 O\n0.968678 0.169399 0.941264 O\n0.468678 0.830601 0.941264 O\n",
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{
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"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.972442 0.000000 0.000000\n0.000000 9.903119 0.000000\n0.000000 0.081287 14.545546\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.215726 0.146571 Mn\n0.000000 0.216028 0.812834 Mn\n0.500000 0.286647 0.311094 Mn\n0.500000 0.286570 0.978438 Mn\n0.000000 0.219843 0.487103 Fe\n0.500000 0.274397 0.653230 Fe\n0.000000 0.728278 0.010335 Fe\n0.000000 0.722976 0.347879 Fe\n0.000000 0.721621 0.682001 Co\n0.500000 0.777529 0.511717 Co\n0.500000 0.781744 0.184362 Co\n0.500000 0.771431 0.842541 Co\n0.500000 0.100127 0.138765 P\n0.500000 0.098459 0.472048 P\n0.500000 0.095995 0.806872 P\n0.000000 0.401470 0.305196 P\n0.000000 0.401028 0.638522 P\n0.000000 0.401061 0.971471 P\n0.500000 0.603727 0.030099 P\n0.500000 0.598396 0.361772 P\n0.500000 0.598615 0.691945 P\n0.000000 0.902904 0.194190 P\n0.000000 0.902127 0.860156 P\n0.000000 0.899242 0.531735 P\n0.000000 0.053540 0.219272 O\n0.000000 0.054416 0.883796 O\n0.000000 0.050049 0.553956 O\n0.500000 0.120954 0.243512 O\n0.500000 0.120322 0.910624 O\n0.500000 0.117801 0.576514 O\n0.701439 0.171501 0.089990 O\n0.298561 0.171501 0.089990 O\n0.295313 0.167723 0.425138 O\n0.704687 0.167723 0.425138 O\n0.301499 0.168935 0.755709 O\n0.698501 0.168935 0.755709 O\n0.798926 0.326007 0.591354 O\n0.201074 0.326007 0.591354 O\n0.798926 0.329272 0.256387 O\n0.201074 0.329272 0.256387 O\n0.799067 0.328493 0.922765 O\n0.200933 0.328493 0.922765 O\n0.000000 0.378433 0.409126 O\n0.000000 0.379061 0.076269 O\n0.000000 0.379773 0.743834 O\n0.500000 0.448385 0.716746 O\n0.500000 0.450525 0.047904 O\n0.500000 0.446476 0.384749 O\n0.000000 0.551655 0.616469 O\n0.000000 0.553277 0.283528 O\n0.000000 0.552504 0.951393 O\n0.500000 0.627879 0.924438 O\n0.500000 0.618594 0.256921 O\n0.500000 0.618780 0.587621 O\n0.297250 0.674165 0.077504 O\n0.702750 0.674165 0.077504 O\n0.297961 0.673331 0.740918 O\n0.702039 0.673331 0.740918 O\n0.298316 0.671077 0.410457 O\n0.701684 0.671077 0.410457 O\n0.799016 0.828111 0.243512 O\n0.200984 0.828111 0.243512 O\n0.798744 0.825539 0.580200 O\n0.201256 0.825539 0.580200 O\n0.800146 0.829770 0.910538 O\n0.199854 0.829770 0.910538 O\n0.000000 0.884719 0.755961 O\n0.000000 0.878696 0.427285 O\n0.000000 0.884199 0.090629 O\n0.500000 0.947859 0.118433 O\n0.500000 0.944031 0.787420 O\n0.500000 0.944022 0.452280 O\n",
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{
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{
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{
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"id": "mp-1221676",
"created_at": "2022-09-04T14:45:11.081573Z",
"structure_string": "Mn1 Cd1 Te2\n1.0\n4.231196 0.000000 0.000000\n0.000000 4.231196 0.000000\n0.000000 0.000000 6.014270\nMn Cd Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Cd",
"Te"
],
"chemical_system": "Cd-Mn-Te",
"density": 6.516539228501781,
"density_atomic": 0.03714931270585288,
"volume": 107.67359363205122,
"volume_molar": 16.210638424681303,
"formula_full": "Mn1 Cd1 Te2",
"formula_reduced": "MnCdTe2",
"formula_anonymous": "ABC2",
"energy": -17.753921610000003,
"energy_per_atom": -4.438480402500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.90992161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8855463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.105000Z",
"spacegroup": 123
}
]
}