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"results": [
{
"id": "mp-735783",
"created_at": "2022-09-04T14:40:24.039529Z",
"structure_string": "Ba4 Na4 Fe16 P24 H12 O100\n1.0\n9.424024 0.000000 -0.306487\n0.000000 22.913140 0.000000\n-0.005591 0.000000 9.141725\nBa Na Fe P H O\n4 4 16 24 12 100\ndirect\n0.342145 0.082490 0.963413 Ba\n0.657855 0.582490 0.536587 Ba\n0.657855 0.917510 0.036587 Ba\n0.342145 0.417510 0.463413 Ba\n0.285544 0.511362 0.881314 Na\n0.714456 0.011362 0.618686 Na\n0.714456 0.488638 0.118686 Na\n0.285544 0.988638 0.381314 Na\n0.082769 0.210890 0.718112 Fe\n0.917231 0.710890 0.781888 Fe\n0.917231 0.789110 0.281888 Fe\n0.082769 0.289110 0.218112 Fe\n0.834341 0.124337 0.459836 Fe\n0.165659 0.624337 0.040164 Fe\n0.165659 0.875663 0.540164 Fe\n0.834341 0.375663 0.959836 Fe\n0.336580 0.375926 0.966981 Fe\n0.663420 0.875926 0.533019 Fe\n0.663420 0.624074 0.033019 Fe\n0.336580 0.124074 0.466981 Fe\n0.582002 0.208475 0.206338 Fe\n0.417998 0.708475 0.293662 Fe\n0.417998 0.791525 0.793662 Fe\n0.582002 0.291525 0.706338 Fe\n0.832121 0.251880 0.961141 P\n0.167879 0.751880 0.538859 P\n0.167879 0.748120 0.038859 P\n0.832121 0.248120 0.461141 P\n0.332575 0.254454 0.962806 P\n0.667425 0.754454 0.537194 P\n0.667425 0.745546 0.037194 P\n0.332575 0.245546 0.462806 P\n0.088367 0.358741 0.710139 P\n0.911633 0.858741 0.789861 P\n0.911633 0.641259 0.289861 P\n0.088367 0.141259 0.210139 P\n0.084485 0.069026 0.651022 P\n0.915515 0.569026 0.848978 P\n0.915515 0.930974 0.348978 P\n0.084485 0.430974 0.151022 P\n0.583308 0.143301 0.713039 P\n0.416692 0.643301 0.786961 P\n0.416692 0.856699 0.286961 P\n0.583308 0.356699 0.213039 P\n0.576173 0.434653 0.770651 P\n0.423827 0.934653 0.729349 P\n0.423827 0.565347 0.229349 P\n0.576173 0.065347 0.270651 P\n0.168851 0.983007 0.722872 H\n0.831149 0.483007 0.777128 H\n0.831149 0.016993 0.277128 H\n0.168851 0.516993 0.222872 H\n0.669077 0.146653 0.937897 H\n0.330923 0.646653 0.562103 H\n0.330923 0.853347 0.062103 H\n0.669077 0.353347 0.437897 H\n0.999258 0.132271 0.984761 H\n0.000742 0.632271 0.515239 H\n0.000742 0.867729 0.015239 H\n0.999258 0.367729 0.484761 H\n0.916898 0.202554 0.561347 O\n0.083102 0.702554 0.938653 O\n0.083102 0.797446 0.438653 O\n0.916898 0.297446 0.061347 O\n0.251287 0.214664 0.854836 O\n0.748713 0.714664 0.645164 O\n0.748713 0.785336 0.145164 O\n0.251287 0.285336 0.354836 O\n0.230668 0.200449 0.537945 O\n0.769332 0.700449 0.962055 O\n0.769332 0.799551 0.462055 O\n0.230668 0.299551 0.037945 O\n0.932600 0.213797 0.873240 O\n0.067400 0.713797 0.626760 O\n0.067400 0.786203 0.126760 O\n0.932600 0.286203 0.373240 O\n0.083026 0.293345 0.680495 O\n0.916974 0.793345 0.819505 O\n0.916974 0.706655 0.319505 O\n0.083026 0.206655 0.180495 O\n0.096606 0.125023 0.743824 O\n0.903394 0.625023 0.756176 O\n0.903394 0.874977 0.256176 O\n0.096606 0.374977 0.243824 O\n0.688777 0.117187 0.608542 O\n0.311223 0.617187 0.891458 O\n0.311223 0.882813 0.391458 O\n0.688777 0.382813 0.108542 O\n0.975943 0.121443 0.313713 O\n0.024057 0.621443 0.186287 O\n0.024057 0.878557 0.686287 O\n0.975943 0.378557 0.813713 O\n0.936128 0.063087 0.578523 O\n0.063872 0.563087 0.921477 O\n0.063872 0.936913 0.421477 O\n0.936128 0.436913 0.078523 O\n0.744776 0.201497 0.365705 O\n0.255224 0.701497 0.134295 O\n0.255224 0.798503 0.634295 O\n0.744776 0.298503 0.865705 O\n0.728340 0.438695 0.844527 O\n0.271660 0.938695 0.655473 O\n0.271660 0.561305 0.155473 O\n0.728340 0.061305 0.344527 O\n0.733186 0.210466 0.043969 O\n0.266814 0.710466 0.456031 O\n0.266814 0.789534 0.956031 O\n0.733186 0.289534 0.543969 O\n0.436484 0.200631 0.389276 O\n0.563516 0.700631 0.110724 O\n0.563516 0.799369 0.610724 O\n0.436484 0.299369 0.889276 O\n0.413800 0.213434 0.068613 O\n0.586200 0.713434 0.431387 O\n0.586200 0.786566 0.931387 O\n0.413800 0.286566 0.568613 O\n0.236820 0.118969 0.257850 O\n0.763180 0.618969 0.242150 O\n0.763180 0.881031 0.742150 O\n0.236820 0.381031 0.757850 O\n0.432374 0.122106 0.674271 O\n0.567626 0.622106 0.825729 O\n0.567626 0.877894 0.325729 O\n0.432374 0.377894 0.174271 O\n0.467759 0.435207 0.896425 O\n0.532241 0.935207 0.603575 O\n0.532241 0.564793 0.103575 O\n0.467759 0.064793 0.396425 O\n0.200633 0.066349 0.535373 O\n0.799367 0.566349 0.964627 O\n0.799367 0.933651 0.464627 O\n0.200633 0.433651 0.035373 O\n0.060858 0.109913 0.053844 O\n0.939142 0.609913 0.446156 O\n0.939142 0.890087 0.946156 O\n0.060858 0.390087 0.553844 O\n0.112717 0.017513 0.763632 O\n0.887283 0.517513 0.736368 O\n0.887283 0.982487 0.236368 O\n0.112717 0.482487 0.263632 O\n0.563711 0.124038 0.185891 O\n0.436289 0.624038 0.314109 O\n0.436289 0.875962 0.814109 O\n0.563711 0.375962 0.685891 O\n0.596200 0.209098 0.729918 O\n0.403800 0.709098 0.770082 O\n0.403800 0.790902 0.270082 O\n0.596200 0.290902 0.229918 O\n0.617940 0.117341 0.874196 O\n0.382060 0.617341 0.625804 O\n0.382060 0.882659 0.125804 O\n0.617940 0.382659 0.374196 O\n0.454287 0.984958 0.834661 O\n0.545713 0.484958 0.665339 O\n0.545713 0.015042 0.165339 O\n0.454287 0.515042 0.334661 O\n0.210439 0.990683 0.119461 O\n0.789561 0.490683 0.380539 O\n0.789561 0.009317 0.880539 O\n0.210439 0.509317 0.619461 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Ba-Fe-H-Na-O-P",
"density": 3.2725003317820964,
"density_atomic": 0.0810549376434433,
"volume": 1973.9698117322864,
"volume_molar": 7.42970253890158,
"formula_full": "Ba4 Na4 Fe16 P24 H12 O100",
"formula_reduced": "BaNaFe4P6H3O25",
"formula_anonymous": "ABC3D4E6F25",
"energy": -1177.86355984,
"energy_per_atom": -7.361647249000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1073.06755984,
"band_gap": 0.2232999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 87.3234443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.854000Z",
"spacegroup": 14
},
{
"id": "mp-1177832",
"created_at": "2022-09-04T14:41:34.586542Z",
"structure_string": "Li3 Mn28 O56\n1.0\n4.154674 9.286551 0.000000\n-4.154674 9.286551 0.000000\n0.000000 1.830361 12.999387\nLi Mn O\n3 28 56\ndirect\n0.197237 0.802763 0.000000 Li\n0.660716 0.767920 0.357002 Li\n0.232080 0.339284 0.642998 Li\n0.784123 0.144599 0.107441 Mn\n0.644638 0.497713 0.036327 Mn\n0.501142 0.858269 0.963603 Mn\n0.141731 0.498858 0.036397 Mn\n0.071878 0.928629 0.251094 Mn\n0.502287 0.355362 0.963673 Mn\n0.784768 0.642018 0.106824 Mn\n0.428845 0.784493 0.178682 Mn\n0.071495 0.427653 0.250145 Mn\n0.357004 0.712769 0.393297 Mn\n0.927521 0.786229 0.178592 Mn\n0.212039 0.072749 0.321255 Mn\n0.287231 0.642996 0.606703 Mn\n0.355952 0.215596 0.392043 Mn\n0.000617 0.355499 0.463376 Mn\n0.715145 0.072276 0.321158 Mn\n0.643072 0.498304 0.535854 Mn\n0.501696 0.356928 0.464146 Mn\n0.927724 0.284855 0.678842 Mn\n0.784404 0.644048 0.607957 Mn\n0.644501 0.999383 0.536624 Mn\n0.071371 0.928122 0.748906 Mn\n0.855401 0.215877 0.892559 Mn\n0.213771 0.072479 0.821408 Mn\n0.572347 0.928505 0.749855 Mn\n0.927251 0.787961 0.678745 Mn\n0.357982 0.215232 0.893176 Mn\n0.215507 0.571155 0.821318 Mn\n0.743821 0.131049 0.968759 O\n0.868951 0.256179 0.031241 O\n0.555053 0.382093 0.094085 O\n0.018313 0.903176 0.118381 O\n0.414284 0.740135 0.041500 O\n0.733252 0.614074 0.978321 O\n0.827928 0.154420 0.246095 O\n0.667624 0.555393 0.165520 O\n0.385926 0.266748 0.021679 O\n0.542373 0.867352 0.103371 O\n0.025155 0.416075 0.114315 O\n0.188970 0.015273 0.192018 O\n0.900135 0.732249 0.049839 O\n0.314156 0.702893 0.254608 O\n0.444795 0.824610 0.317805 O\n0.152864 0.542236 0.174482 O\n0.838390 0.668775 0.239124 O\n0.127375 0.951412 0.380214 O\n0.274628 0.599735 0.468955 O\n0.300180 0.190736 0.261895 O\n0.702231 0.030062 0.183461 O\n0.587882 0.474570 0.405757 O\n0.984807 0.318456 0.325956 O\n0.113074 0.440368 0.389043 O\n0.952705 0.842013 0.308138 O\n0.400265 0.725372 0.531045 O\n0.525430 0.412118 0.594243 O\n0.238644 0.127679 0.451082 O\n0.601546 0.986010 0.396643 O\n0.760033 0.588100 0.474809 O\n0.048588 0.872625 0.619786 O\n0.886295 0.274123 0.539718 O\n0.475844 0.301485 0.335080 O\n0.013990 0.398454 0.603357 O\n0.297107 0.685844 0.745392 O\n0.411900 0.239967 0.525191 O\n0.725877 0.113705 0.460282 O\n0.698515 0.524156 0.664920 O\n0.845580 0.172072 0.753905 O\n0.559632 0.886926 0.610957 O\n0.872321 0.761356 0.548918 O\n0.157987 0.047295 0.691862 O\n0.096824 0.981687 0.881619 O\n0.809264 0.699820 0.738105 O\n0.681544 0.015193 0.674044 O\n0.969938 0.297769 0.816539 O\n0.617907 0.444947 0.905915 O\n0.457764 0.847136 0.825518 O\n0.331225 0.161610 0.760876 O\n0.175390 0.555205 0.682195 O\n0.267751 0.099865 0.950161 O\n0.583925 0.974845 0.885685 O\n0.984727 0.811030 0.807982 O\n0.132648 0.457627 0.896629 O\n0.444607 0.332376 0.834480 O\n0.259865 0.585716 0.958500 O\n",
"nsites": 87,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.064115053303246,
"density_atomic": 0.08673112575069074,
"volume": 1003.100089465945,
"volume_molar": 6.943459695554614,
"formula_full": "Li3 Mn28 O56",
"formula_reduced": "Li3Mn28O56",
"formula_anonymous": "A3B28C56",
"energy": -698.91399058,
"energy_per_atom": -8.033494144597702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -613.73799058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.2224248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.541000Z",
"spacegroup": 5
},
{
"id": "mp-758315",
"created_at": "2022-09-04T14:46:38.200470Z",
"structure_string": "Li12 Mn21 O36\n1.0\n5.245740 0.000000 0.000000\n0.943088 9.976363 0.000000\n2.419017 2.340354 13.389639\nLi Mn O\n12 21 36\ndirect\n0.476280 0.751040 0.305386 Li\n0.057604 0.506466 0.891452 Li\n0.390591 0.501479 0.218110 Li\n0.272940 0.511648 0.445495 Li\n0.221576 0.990559 0.050262 Li\n0.786142 0.992072 0.946929 Li\n0.114388 0.993851 0.285144 Li\n0.811477 0.751679 0.639149 Li\n0.720959 0.501199 0.555035 Li\n0.583571 0.511230 0.783534 Li\n0.448065 0.994440 0.611343 Li\n0.138448 0.741967 0.974026 Li\n0.861434 0.250951 0.025174 Mn\n0.665760 0.991598 0.170421 Mn\n0.378721 0.751596 0.524475 Mn\n0.594547 0.749875 0.083106 Mn\n0.157825 0.508522 0.669816 Mn\n0.205329 0.247904 0.361942 Mn\n0.077441 0.249495 0.584436 Mn\n0.962226 0.245434 0.807944 Mn\n0.994642 0.991342 0.498305 Mn\n0.291347 0.250882 0.137636 Mn\n0.699899 0.755259 0.861529 Mn\n0.045861 0.746088 0.191366 Mn\n0.912510 0.751000 0.416375 Mn\n0.491133 0.506264 0.003378 Mn\n0.826278 0.507061 0.331084 Mn\n0.527830 0.251648 0.692023 Mn\n0.412189 0.249519 0.913892 Mn\n0.749382 0.248805 0.249984 Mn\n0.324238 0.993018 0.833219 Mn\n0.634562 0.248245 0.473006 Mn\n0.242420 0.752894 0.752852 Mn\n0.873250 0.869889 0.074238 O\n0.728915 0.637790 0.206458 O\n0.506924 0.366200 0.355354 O\n0.576964 0.370979 0.122775 O\n0.403299 0.376474 0.581162 O\n0.155819 0.875122 0.605628 O\n0.431742 0.128627 0.245902 O\n0.043616 0.866861 0.844311 O\n0.356447 0.861286 0.169670 O\n0.315194 0.149198 0.487228 O\n0.235563 0.139623 0.700758 O\n0.569358 0.133336 0.032808 O\n0.186227 0.869344 0.408330 O\n0.938255 0.644417 0.769042 O\n0.301491 0.638339 0.099125 O\n0.067974 0.630381 0.540956 O\n0.792600 0.645180 0.984278 O\n0.127612 0.632228 0.330436 O\n0.842912 0.360048 0.677644 O\n0.182589 0.353104 0.011456 O\n0.928035 0.365770 0.465776 O\n0.738415 0.375419 0.913014 O\n0.069607 0.365581 0.253142 O\n0.484923 0.869511 0.953869 O\n0.764293 0.119163 0.579751 O\n0.826490 0.865428 0.281435 O\n0.691217 0.853939 0.510119 O\n0.612464 0.136991 0.816949 O\n0.991091 0.137217 0.142126 O\n0.919571 0.127561 0.376915 O\n0.533973 0.863950 0.750410 O\n0.612870 0.636909 0.433787 O\n0.381588 0.617422 0.885634 O\n0.454323 0.635541 0.667350 O\n0.280534 0.374665 0.796785 O\n0.103590 0.109114 0.922814 O\n",
"nsites": 69,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.296271176037726,
"density_atomic": 0.09846938335395841,
"volume": 700.7254199203456,
"volume_molar": 6.115749438942651,
"formula_full": "Li12 Mn21 O36",
"formula_reduced": "Li4Mn7O12",
"formula_anonymous": "A4B7C12",
"energy": -536.67949754,
"energy_per_atom": -7.777963732463769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -476.91949754,
"band_gap": 0.1819999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.1395906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.942000Z",
"spacegroup": 1
},
{
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"energy_uncorrected": -495.51147583000005,
"band_gap": 0.0387,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 86.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.529000Z",
"spacegroup": 1
}
]
}