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{
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{
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{
"id": "mp-559464",
"created_at": "2022-09-04T14:39:57.751738Z",
"structure_string": "K16 Fe16 O32\n1.0\n5.712023 0.000000 0.000000\n0.000000 11.433567 0.000000\n0.000000 0.000000 16.270394\nK Fe O\n16 16 32\ndirect\n0.191875 0.733438 0.815966 K\n0.752168 0.491364 0.561324 K\n0.808125 0.233438 0.684034 K\n0.247832 0.991364 0.938676 K\n0.252168 0.491364 0.938676 K\n0.308125 0.266562 0.315966 K\n0.191875 0.766562 0.315966 K\n0.252168 0.008636 0.438676 K\n0.308125 0.233438 0.815966 K\n0.247832 0.508636 0.438676 K\n0.752168 0.008636 0.061324 K\n0.691875 0.766562 0.184034 K\n0.808125 0.266562 0.184034 K\n0.691875 0.733438 0.684034 K\n0.747832 0.508636 0.061324 K\n0.747832 0.991364 0.561324 K\n0.253174 0.989587 0.689200 Fe\n0.211847 0.733753 0.564533 Fe\n0.746826 0.010413 0.310800 Fe\n0.788153 0.266247 0.435467 Fe\n0.746826 0.489587 0.810800 Fe\n0.753174 0.510413 0.310800 Fe\n0.753174 0.989587 0.810800 Fe\n0.711847 0.733753 0.935467 Fe\n0.288153 0.233753 0.564533 Fe\n0.253174 0.510413 0.189200 Fe\n0.211847 0.766247 0.064533 Fe\n0.788153 0.233753 0.935467 Fe\n0.711847 0.766247 0.435467 Fe\n0.288153 0.266247 0.064533 Fe\n0.246826 0.010413 0.189200 Fe\n0.246826 0.489587 0.689200 Fe\n0.163400 0.085287 0.597949 O\n0.336600 0.914713 0.097949 O\n0.073239 0.023216 0.785353 O\n0.793499 0.170612 0.339715 O\n0.904175 0.791998 0.022168 O\n0.706501 0.670612 0.339715 O\n0.663400 0.414713 0.402051 O\n0.426761 0.523216 0.785353 O\n0.595825 0.291998 0.022168 O\n0.426761 0.976784 0.285353 O\n0.573239 0.476784 0.214647 O\n0.926761 0.523216 0.714647 O\n0.926761 0.976784 0.214647 O\n0.293499 0.170612 0.160285 O\n0.793499 0.329388 0.839715 O\n0.206501 0.670612 0.160285 O\n0.073239 0.476784 0.285353 O\n0.095825 0.291998 0.477832 O\n0.595825 0.208002 0.522168 O\n0.336600 0.585287 0.597949 O\n0.663400 0.085287 0.902051 O\n0.206501 0.829388 0.660285 O\n0.836600 0.585287 0.902051 O\n0.904175 0.708002 0.522168 O\n0.706501 0.829388 0.839715 O\n0.836600 0.914713 0.402051 O\n0.573239 0.023216 0.714647 O\n0.404175 0.708002 0.977832 O\n0.293499 0.329388 0.660285 O\n0.404175 0.791998 0.477832 O\n0.095825 0.208002 0.977832 O\n0.163400 0.414713 0.097949 O\n",
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{
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{
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{
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"structure_string": "K16 Mn16 Mo24 O96\n1.0\n10.894561 0.000000 0.000000\n0.000000 12.481288 0.000000\n0.000000 0.000000 18.351980\nK Mn Mo O\n16 16 24 96\ndirect\n0.250000 0.500000 0.943955 K\n0.000000 0.496580 0.750000 K\n0.274564 0.151201 0.462060 K\n0.274564 0.848799 0.962060 K\n0.774564 0.151201 0.537940 K\n0.225436 0.151201 0.962060 K\n0.750000 0.500000 0.556045 K\n0.250000 0.500000 0.443955 K\n0.000000 0.503420 0.250000 K\n0.500000 0.496580 0.250000 K\n0.725436 0.151201 0.037940 K\n0.500000 0.503420 0.750000 K\n0.225436 0.848799 0.462060 K\n0.750000 0.500000 0.056045 K\n0.725436 0.848799 0.537940 K\n0.774564 0.848799 0.037940 K\n0.000000 0.833096 0.250000 Mn\n0.500000 0.833096 0.750000 Mn\n0.750000 0.000000 0.714249 Mn\n0.084481 0.324312 0.097040 Mn\n0.000000 0.166904 0.750000 Mn\n0.250000 0.000000 0.785751 Mn\n0.415519 0.675688 0.097040 Mn\n0.500000 0.166904 0.250000 Mn\n0.084481 0.675688 0.597040 Mn\n0.584481 0.675688 0.402960 Mn\n0.584481 0.324312 0.902960 Mn\n0.750000 0.000000 0.214249 Mn\n0.250000 0.000000 0.285751 Mn\n0.415519 0.324312 0.597040 Mn\n0.915519 0.324312 0.402960 Mn\n0.915519 0.675688 0.902960 Mn\n0.219783 0.699567 0.795227 Mo\n0.424053 0.356515 0.087113 Mo\n0.780217 0.699567 0.704773 Mo\n0.547096 0.022796 0.884086 Mo\n0.280217 0.300433 0.795227 Mo\n0.547096 0.977204 0.384086 Mo\n0.075947 0.356515 0.587113 Mo\n0.924053 0.356515 0.912887 Mo\n0.075947 0.643485 0.087113 Mo\n0.424053 0.643485 0.587113 Mo\n0.952904 0.022796 0.384086 Mo\n0.047096 0.022796 0.115914 Mo\n0.575947 0.356515 0.412887 Mo\n0.047096 0.977204 0.615914 Mo\n0.575947 0.643485 0.912887 Mo\n0.219783 0.300433 0.295227 Mo\n0.719783 0.699567 0.204773 Mo\n0.280217 0.699567 0.295227 Mo\n0.924053 0.643485 0.412887 Mo\n0.952904 0.977204 0.884086 Mo\n0.452904 0.977204 0.115914 Mo\n0.452904 0.022796 0.615914 Mo\n0.719783 0.300433 0.704773 Mo\n0.780217 0.300433 0.204773 Mo\n0.059250 0.501244 0.101525 O\n0.772709 0.662744 0.450237 O\n0.803391 0.172554 0.702319 O\n0.392250 0.025630 0.203071 O\n0.036255 0.682945 0.479420 O\n0.392729 0.847306 0.094642 O\n0.618023 0.975003 0.126154 O\n0.938771 0.716355 0.328377 O\n0.463745 0.317055 0.479420 O\n0.675881 0.402416 0.180455 O\n0.606710 0.301484 0.633161 O\n0.803391 0.827446 0.202319 O\n0.892729 0.152694 0.405358 O\n0.824119 0.402416 0.680455 O\n0.648770 0.669143 0.290730 O\n0.559250 0.498756 0.398475 O\n0.088865 0.068784 0.546820 O\n0.536255 0.317055 0.020580 O\n0.963745 0.317055 0.520580 O\n0.561229 0.716355 0.828377 O\n0.411135 0.931216 0.546820 O\n0.324119 0.597584 0.819545 O\n0.393290 0.301484 0.866839 O\n0.588865 0.068784 0.453180 O\n0.963745 0.682945 0.020580 O\n0.036255 0.317055 0.979420 O\n0.851230 0.669143 0.790730 O\n0.911135 0.068784 0.953180 O\n0.607271 0.152694 0.905358 O\n0.175881 0.597584 0.319545 O\n0.227291 0.337256 0.549763 O\n0.648770 0.330857 0.790730 O\n0.324119 0.402416 0.319545 O\n0.881977 0.024997 0.126154 O\n0.196609 0.827446 0.297681 O\n0.381977 0.975003 0.373846 O\n0.175881 0.402416 0.819545 O\n0.196609 0.172554 0.797681 O\n0.061229 0.716355 0.171623 O\n0.893290 0.301484 0.133161 O\n0.107750 0.974370 0.203071 O\n0.727291 0.337256 0.450237 O\n0.536255 0.682945 0.520580 O\n0.106710 0.301484 0.366839 O\n0.881977 0.975003 0.626154 O\n0.893290 0.698516 0.633161 O\n0.061229 0.283645 0.671623 O\n0.351230 0.330857 0.709270 O\n0.107271 0.152694 0.094642 O\n0.911135 0.931216 0.453180 O\n0.940750 0.501244 0.398475 O\n0.607271 0.847306 0.405358 O\n0.588865 0.931216 0.953180 O\n0.148770 0.330857 0.209270 O\n0.727291 0.662744 0.950237 O\n0.393290 0.698516 0.366839 O\n0.411135 0.068784 0.046820 O\n0.772709 0.337256 0.950237 O\n0.938771 0.283645 0.828377 O\n0.303391 0.827446 0.797681 O\n0.107271 0.847306 0.594642 O\n0.892250 0.025630 0.796929 O\n0.303391 0.172554 0.297681 O\n0.118023 0.024997 0.373846 O\n0.148770 0.669143 0.709270 O\n0.438771 0.283645 0.171623 O\n0.463745 0.682945 0.979420 O\n0.272709 0.337256 0.049763 O\n0.607750 0.974370 0.796929 O\n0.088865 0.931216 0.046820 O\n0.392250 0.974370 0.703071 O\n0.440750 0.498756 0.101525 O\n0.440750 0.501244 0.601525 O\n0.559250 0.501244 0.898475 O\n0.606710 0.698516 0.133161 O\n0.392729 0.152694 0.594642 O\n0.607750 0.025630 0.296929 O\n0.696609 0.827446 0.702319 O\n0.940750 0.498756 0.898475 O\n0.118023 0.975003 0.873846 O\n0.106710 0.698516 0.866839 O\n0.272709 0.662744 0.549763 O\n0.851230 0.330857 0.290730 O\n0.696609 0.172554 0.202319 O\n0.059250 0.498756 0.601525 O\n0.824119 0.597584 0.180455 O\n0.107750 0.025630 0.703071 O\n0.381977 0.024997 0.873846 O\n0.892729 0.847306 0.905358 O\n0.227291 0.662744 0.049763 O\n0.351230 0.669143 0.209270 O\n0.675881 0.597584 0.680455 O\n0.438771 0.716355 0.671623 O\n0.561229 0.283645 0.328377 O\n0.618023 0.024997 0.626154 O\n0.892250 0.974370 0.296929 O\n",
"nsites": 152,
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"elements": [
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"Mo",
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],
"chemical_system": "K-Mn-Mo-O",
"density": 3.555404569490222,
"density_atomic": 0.06091040979026426,
"volume": 2495.4683530022025,
"volume_molar": 9.886882686779364,
"formula_full": "K16 Mn16 Mo24 O96",
"formula_reduced": "K2Mn2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1224.0378715000002,
"energy_per_atom": -8.052880733552632,
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"formation_energy": null,
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"energy_uncorrected": -1054.5498715,
"band_gap": 3.0261,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.016000Z",
"spacegroup": 54
},
{
"id": "mp-1098000",
"created_at": "2022-09-04T14:39:39.962133Z",
"structure_string": "Li4 Eu12 O16\n1.0\n3.455477 0.000000 0.000000\n0.000000 11.513083 0.000000\n0.000000 0.000000 11.740075\nLi Eu O\n4 12 16\ndirect\n0.750000 0.348371 0.594588 Li\n0.750000 0.848371 0.905412 Li\n0.250000 0.651629 0.405412 Li\n0.250000 0.151629 0.094588 Li\n0.750000 0.141154 0.295756 Eu\n0.750000 0.641154 0.204244 Eu\n0.250000 0.858846 0.704244 Eu\n0.250000 0.358846 0.795756 Eu\n0.750000 0.101971 0.888930 Eu\n0.750000 0.601971 0.611070 Eu\n0.250000 0.898029 0.111070 Eu\n0.250000 0.398029 0.388930 Eu\n0.750000 0.368769 0.072723 Eu\n0.750000 0.868769 0.427277 Eu\n0.250000 0.631231 0.927277 Eu\n0.250000 0.131231 0.572723 Eu\n0.750000 0.260554 0.458834 O\n0.750000 0.760554 0.041166 O\n0.250000 0.739446 0.541166 O\n0.250000 0.239446 0.958834 O\n0.750000 0.052624 0.105638 O\n0.750000 0.552624 0.394362 O\n0.250000 0.947376 0.894362 O\n0.250000 0.447376 0.605638 O\n0.750000 0.479620 0.883266 O\n0.750000 0.979620 0.616734 O\n0.250000 0.520380 0.116734 O\n0.250000 0.020380 0.383266 O\n0.750000 0.231945 0.717486 O\n0.750000 0.731945 0.782514 O\n0.250000 0.768055 0.282514 O\n0.250000 0.268055 0.217486 O\n",
"nsites": 32,
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"elements": [
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"Eu",
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],
"chemical_system": "Eu-Li-O",
"density": 7.492203542981063,
"density_atomic": 0.06851402231228766,
"volume": 467.0576754951512,
"volume_molar": 8.789647077719385,
"formula_full": "Li4 Eu12 O16",
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"updated_at": "2021-11-28T01:34:24.832000Z",
"spacegroup": 62
},
{
"id": "mp-776606",
"created_at": "2022-09-04T14:47:12.684945Z",
"structure_string": "Fe16 O24\n1.0\n5.142575 0.000000 0.000000\n0.015577 5.383236 0.000000\n0.003672 0.101670 14.901235\nFe O\n16 24\ndirect\n0.999625 0.822817 0.076310 Fe\n0.002114 0.260492 0.179052 Fe\n0.996659 0.683622 0.572028 Fe\n0.002900 0.237011 0.679902 Fe\n0.499730 0.760369 0.181764 Fe\n0.497514 0.741008 0.680792 Fe\n0.501336 0.323408 0.074901 Fe\n0.502296 0.185348 0.572552 Fe\n0.496810 0.814329 0.426400 Fe\n0.497285 0.684363 0.929838 Fe\n0.499879 0.255738 0.319010 Fe\n0.501423 0.244342 0.821260 Fe\n0.000938 0.312635 0.425233 Fe\n0.001932 0.750985 0.324339 Fe\n0.996202 0.738764 0.821114 Fe\n0.001505 0.181076 0.928531 Fe\n0.863222 0.881886 0.205698 O\n0.857853 0.610094 0.702804 O\n0.853097 0.154772 0.052028 O\n0.846527 0.334210 0.548835 O\n0.808202 0.035496 0.372689 O\n0.802274 0.458431 0.877338 O\n0.702134 0.544658 0.371523 O\n0.702241 0.959369 0.876649 O\n0.653488 0.833039 0.549328 O\n0.652364 0.655581 0.051890 O\n0.635406 0.383815 0.200956 O\n0.639751 0.110431 0.702714 O\n0.346209 0.896895 0.297312 O\n0.357525 0.610229 0.797190 O\n0.352774 0.170566 0.447911 O\n0.348067 0.330961 0.950505 O\n0.298283 0.461706 0.621850 O\n0.305908 0.045708 0.123718 O\n0.194332 0.546429 0.121955 O\n0.196042 0.958138 0.622362 O\n0.146715 0.670150 0.446898 O\n0.153387 0.832723 0.951576 O\n0.142991 0.111979 0.797017 O\n0.143062 0.406426 0.296230 O\n",
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"elements": [
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],
"chemical_system": "Fe-O",
"density": 5.142396889299271,
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"volume": 412.5212429663978,
"volume_molar": 6.210652479084518,
"formula_full": "Fe16 O24",
"formula_reduced": "Fe2O3",
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"energy": -317.63419545,
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"updated_at": "2021-11-28T01:38:00.326000Z",
"spacegroup": 1
}
]
}