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{
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"results": [
{
"id": "mp-802235",
"created_at": "2022-09-04T14:47:44.436940Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n5.413030 0.000000 0.000000\n-2.674305 -5.060286 0.000000\n0.112290 2.933074 -8.960776\nLi Mn O F\n3 5 1 11\ndirect\n0.288762 0.725314 0.424177 Li\n0.712176 0.316066 0.555919 Li\n0.232717 0.303956 0.075099 Li\n0.761809 0.708874 0.930847 Mn\n0.464473 0.258809 0.824147 Mn\n0.975667 0.292214 0.329658 Mn\n0.031854 0.713072 0.675421 Mn\n0.541835 0.710658 0.170410 Mn\n0.518348 0.791686 0.980091 O\n0.532638 0.179254 0.288543 F\n0.020894 0.206424 0.772825 F\n0.577425 0.510096 0.618199 F\n0.922151 0.510144 0.874099 F\n0.974872 0.199490 0.529911 F\n0.452951 0.195362 0.024134 F\n0.035057 0.802946 0.476001 F\n0.057850 0.474287 0.130977 F\n0.432402 0.496938 0.372312 F\n0.476177 0.803049 0.717695 F\n0.989942 0.801359 0.229536 F\n",
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"elements": [
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],
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"volume": 245.44891593057977,
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"formula_full": "Li3 Mn5 O1 F11",
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"formula_anonymous": "AB3C5D11",
"energy": -110.61872456,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.249000Z",
"spacegroup": 1
},
{
"id": "mp-743861",
"created_at": "2022-09-04T14:47:09.841895Z",
"structure_string": "Ca6 La2 Mn7 Cr1 O24\n1.0\n7.652624 0.000000 0.000000\n0.016713 7.690020 0.000000\n0.021182 0.030144 7.698392\nCa La Mn Cr O\n6 2 7 1 24\ndirect\n0.248832 0.737165 0.227504 Ca\n0.750929 0.273408 0.264262 Ca\n0.249071 0.726592 0.735738 Ca\n0.751168 0.262835 0.772496 Ca\n0.250030 0.239267 0.730469 Ca\n0.749970 0.760733 0.269531 Ca\n0.750772 0.765075 0.759410 La\n0.249228 0.234925 0.240590 La\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.249862 0.538041 0.462771 O\n0.539139 0.527870 0.249809 O\n0.960910 0.530514 0.250603 O\n0.457666 0.750253 0.965384 O\n0.039793 0.745261 0.963713 O\n0.250618 0.470904 0.041510 O\n0.749382 0.529096 0.958490 O\n0.960207 0.254739 0.036287 O\n0.542334 0.249747 0.034616 O\n0.460861 0.472130 0.750191 O\n0.039090 0.469486 0.749397 O\n0.255425 0.051958 0.968443 O\n0.750138 0.461959 0.537229 O\n0.952449 0.029862 0.744456 O\n0.547255 0.028913 0.749520 O\n0.464581 0.249739 0.472889 O\n0.035256 0.250434 0.471337 O\n0.250576 0.975540 0.552014 O\n0.749424 0.024460 0.447986 O\n0.535419 0.750261 0.527111 O\n0.964744 0.749566 0.528663 O\n0.047551 0.970138 0.255544 O\n0.452745 0.971087 0.250480 O\n0.744575 0.948042 0.031557 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"La",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-La-Mn-O",
"density": 4.907221696193727,
"density_atomic": 0.08829215663712751,
"volume": 453.04137449486313,
"volume_molar": 6.82069731827985,
"formula_full": "Ca6 La2 Mn7 Cr1 O24",
"formula_reduced": "Ca6La2Mn7CrO24",
"formula_anonymous": "AB2C6D7E24",
"energy": -320.68350277,
"energy_per_atom": -8.01708756925,
"energy_above_hull": null,
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"energy_uncorrected": -290.52050277,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 25.0011377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.482000Z",
"spacegroup": 2
},
{
"id": "mp-780116",
"created_at": "2022-09-04T14:39:30.888784Z",
"structure_string": "Mn6 O5 F7\n1.0\n3.488231 3.226578 0.000000\n-3.488231 3.226578 0.000000\n0.000000 0.005026 9.454606\nMn O F\n6 5 7\ndirect\n0.997086 0.002914 0.000000 Mn\n0.017742 0.035673 0.659711 Mn\n0.964327 0.982258 0.340289 Mn\n0.500506 0.507788 0.158923 Mn\n0.492212 0.499494 0.841077 Mn\n0.522556 0.477444 0.500000 Mn\n0.817181 0.182819 0.500000 O\n0.691220 0.700929 0.998371 O\n0.684080 0.676679 0.332300 O\n0.299071 0.308780 0.001629 O\n0.323321 0.315920 0.667700 O\n0.808831 0.202109 0.834642 F\n0.797891 0.191169 0.165358 F\n0.715664 0.713395 0.678032 F\n0.286605 0.284336 0.321968 F\n0.218698 0.781302 0.500000 F\n0.190048 0.827040 0.822906 F\n0.172960 0.809952 0.177094 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.233692678553187,
"density_atomic": 0.0845768816168535,
"volume": 212.8241152415954,
"volume_molar": 7.120315439485271,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -136.9809803,
"energy_per_atom": -7.610054461111111,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -120.3039803,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 25.0011456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.772000Z",
"spacegroup": 5
},
{
"id": "mp-1173821",
"created_at": "2022-09-04T14:42:49.168823Z",
"structure_string": "Na3 Ca1 Ti3 Fe5 O16\n1.0\n4.250255 0.000000 0.000000\n0.000000 8.689575 0.040194\n0.000000 0.048586 8.907418\nNa Ca Ti Fe O\n3 1 3 5 16\ndirect\n0.250000 0.692423 0.027421 Na\n0.250000 0.186647 0.470556 Na\n0.750000 0.200380 0.759130 Na\n0.750000 0.700480 0.739391 Ca\n0.250000 0.198181 0.042934 Ti\n0.250000 0.696148 0.457545 Ti\n0.750000 0.455619 0.069326 Ti\n0.250000 0.984355 0.755660 Fe\n0.250000 0.439538 0.738492 Fe\n0.750000 0.399983 0.473395 Fe\n0.750000 0.958393 0.432149 Fe\n0.750000 0.908211 0.027276 Fe\n0.250000 0.203160 0.760742 O\n0.250000 0.711253 0.272646 O\n0.250000 0.926065 0.533521 O\n0.250000 0.196619 0.227950 O\n0.250000 0.969632 0.984744 O\n0.250000 0.464695 0.501243 O\n0.250000 0.657446 0.748559 O\n0.250000 0.429524 0.998019 O\n0.750000 0.670820 0.004453 O\n0.750000 0.948848 0.798849 O\n0.750000 0.178847 0.492734 O\n0.750000 0.240889 0.013359 O\n0.750000 0.454465 0.262930 O\n0.750000 0.440774 0.695111 O\n0.750000 0.732432 0.485955 O\n0.750000 0.954173 0.225911 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Ti",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Na-O-Ti",
"density": 3.976910292153848,
"density_atomic": 0.08511451580997725,
"volume": 328.96856351167537,
"volume_molar": 7.075339268151104,
"formula_full": "Na3 Ca1 Ti3 Fe5 O16",
"formula_reduced": "Na3CaTi3Fe5O16",
"formula_anonymous": "AB3C3D5E16",
"energy": -212.24836439,
"energy_per_atom": -7.580298728214286,
"energy_above_hull": null,
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"energy_uncorrected": -189.97636439,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.093000Z",
"spacegroup": 6
},
{
"id": "mp-1222484",
"created_at": "2022-09-04T14:44:15.430785Z",
"structure_string": "Li1 Mn8 O16\n1.0\n5.864951 0.000000 0.000000\n0.000000 5.864951 0.000000\n0.000000 0.000000 8.260013\nLi Mn O\n1 8 16\ndirect\n0.500000 0.500000 0.500000 Li\n0.247470 0.000000 0.374089 Mn\n0.750942 0.500000 0.876691 Mn\n0.752530 0.000000 0.374089 Mn\n0.249058 0.500000 0.876691 Mn\n0.500000 0.249058 0.123309 Mn\n0.000000 0.752530 0.625911 Mn\n0.500000 0.750942 0.123309 Mn\n0.000000 0.247470 0.625911 Mn\n0.720136 0.000000 0.138965 O\n0.224338 0.500000 0.639178 O\n0.279864 0.000000 0.138965 O\n0.775662 0.500000 0.639178 O\n0.500000 0.775662 0.360822 O\n0.000000 0.279864 0.861035 O\n0.500000 0.224338 0.360822 O\n0.000000 0.720136 0.861035 O\n0.279993 0.500000 0.111192 O\n0.776580 0.000000 0.609752 O\n0.720007 0.500000 0.111192 O\n0.223420 0.000000 0.609752 O\n0.500000 0.720007 0.888808 O\n0.000000 0.223420 0.390248 O\n0.500000 0.279993 0.888808 O\n0.000000 0.776580 0.390248 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.105312326930998,
"density_atomic": 0.08798942947140559,
"volume": 284.1250380890853,
"volume_molar": 6.844163891251332,
"formula_full": "Li1 Mn8 O16",
"formula_reduced": "LiMn8O16",
"formula_anonymous": "AB8C16",
"energy": -200.42377374,
"energy_per_atom": -8.0169509496,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:26.964000Z",
"spacegroup": 115
},
{
"id": "mp-770495",
"created_at": "2022-09-04T14:39:41.487087Z",
"structure_string": "Li4 Ti2 Mn3 Fe3 O16\n1.0\n-5.892245 0.000000 0.000000\n2.911984 5.148002 0.000000\n-0.056031 -0.203120 -9.524957\nLi Ti Mn Fe O\n4 2 3 3 16\ndirect\n0.664038 0.321341 0.897474 Li\n0.998796 0.004187 0.994246 Li\n0.998843 0.007179 0.494616 Li\n0.337681 0.662033 0.396422 Li\n0.667944 0.340232 0.494286 Ti\n0.332181 0.664424 0.994638 Ti\n0.829933 0.173213 0.215471 Mn\n0.660560 0.828336 0.713719 Mn\n0.168777 0.343909 0.716055 Mn\n0.828643 0.659817 0.214552 Fe\n0.340309 0.171729 0.215048 Fe\n0.174042 0.835153 0.716058 Fe\n0.834000 0.672070 0.593047 O\n0.524748 0.480422 0.346640 O\n0.669904 0.324579 0.105249 O\n0.995879 0.007611 0.306589 O\n0.996935 0.012386 0.805345 O\n0.336354 0.172482 0.596990 O\n0.964056 0.472858 0.337446 O\n0.532642 0.039978 0.339957 O\n0.164053 0.828405 0.088735 O\n0.854002 0.197951 0.592385 O\n0.482969 0.952182 0.843922 O\n0.035977 0.512524 0.837779 O\n0.335834 0.656302 0.608682 O\n0.663805 0.837531 0.095718 O\n0.452080 0.488369 0.847658 O\n0.155315 0.333097 0.099115 O\n",
"nsites": 28,
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"elements": [
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"Ti",
"Mn",
"Fe",
"O"
],
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"density": 4.091169327836997,
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"volume": 288.9232738173383,
"volume_molar": 6.214059370600122,
"formula_full": "Li4 Ti2 Mn3 Fe3 O16",
"formula_reduced": "Li4Ti2Mn3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -219.54329764,
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"updated_at": "2021-11-28T01:34:31.782000Z",
"spacegroup": 1
},
{
"id": "mp-799530",
"created_at": "2022-09-04T14:44:09.359348Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n5.363560 0.000000 0.000000\n-2.605522 -5.143780 0.000000\n0.141427 2.939007 -8.948320\nLi Mn O F\n3 5 1 11\ndirect\n0.520765 0.045439 0.498185 Li\n0.773577 0.011449 0.257409 Li\n0.309427 0.037460 0.778829 Li\n0.445855 0.569640 0.149987 Mn\n0.984515 0.009472 0.999140 Mn\n0.951139 0.630598 0.639932 Mn\n0.212080 0.587010 0.410328 Mn\n0.670141 0.610361 0.894976 Mn\n0.567316 0.801695 0.956055 O\n0.440472 0.484165 0.349125 F\n0.517088 0.079459 0.307818 F\n0.023730 0.135285 0.791350 F\n0.428755 0.096380 0.047614 F\n0.926492 0.113406 0.537858 F\n0.943629 0.519048 0.847800 F\n0.999889 0.470555 0.108387 F\n0.041962 0.807336 0.443847 F\n0.401545 0.815008 0.686642 F\n0.913239 0.801983 0.209095 F\n0.503023 0.473775 0.610499 F\n",
"nsites": 20,
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"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.500972298379148,
"density_atomic": 0.08101267273078303,
"volume": 246.87495580429655,
"volume_molar": 7.433578669861265,
"formula_full": "Li3 Mn5 O1 F11",
"formula_reduced": "Li3Mn5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -109.10787123999998,
"energy_per_atom": -5.455393561999999,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.336000Z",
"spacegroup": 1
},
{
"id": "mp-755304",
"created_at": "2022-09-04T14:47:06.672159Z",
"structure_string": "Mn6 O5 F7\n1.0\n3.500743 4.525266 0.000000\n-3.500743 4.525266 0.000000\n0.000000 2.450943 6.743344\nMn O F\n6 5 7\ndirect\n0.332223 0.667777 0.000000 Mn\n0.004123 0.330609 0.845359 Mn\n0.312582 0.687418 0.500000 Mn\n0.993646 0.304346 0.330327 Mn\n0.695654 0.006354 0.669673 Mn\n0.669391 0.995877 0.154641 Mn\n0.220483 0.567082 0.801263 O\n0.895401 0.217882 0.131941 O\n0.782118 0.104599 0.868059 O\n0.432918 0.779517 0.198737 O\n0.019863 0.980137 0.500000 O\n0.333664 0.025542 0.819034 F\n0.614654 0.385346 0.500000 F\n0.579676 0.915576 0.460746 F\n0.084424 0.420324 0.539254 F\n0.691247 0.636525 0.830844 F\n0.363475 0.308753 0.169156 F\n0.974458 0.666336 0.180966 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
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"density": 4.217261332059754,
"density_atomic": 0.08424863104396223,
"volume": 213.65332322856764,
"volume_molar": 7.148057701801178,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -136.97133977,
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"updated_at": "2021-11-28T01:37:58.700000Z",
"spacegroup": 5
},
{
"id": "mp-759573",
"created_at": "2022-09-04T14:41:02.195758Z",
"structure_string": "Mn6 O5 F7\n1.0\n5.679995 0.000000 0.000000\n1.682984 5.424624 0.000000\n2.139713 1.551962 6.894668\nMn O F\n6 5 7\ndirect\n0.291182 0.331882 0.161389 Mn\n0.677556 0.644330 0.329707 Mn\n0.375663 0.330430 0.683346 Mn\n0.667390 0.687702 0.828671 Mn\n0.995003 0.013787 0.504679 Mn\n0.981754 0.007477 0.003264 Mn\n0.768996 0.772446 0.042163 O\n0.206056 0.229174 0.973596 O\n0.586128 0.564341 0.617675 O\n0.661772 0.038547 0.667320 O\n0.964366 0.345190 0.333935 O\n0.357256 0.944977 0.343476 F\n0.062722 0.645490 0.658738 F\n0.127767 0.112153 0.702276 F\n0.418308 0.417584 0.356934 F\n0.902051 0.894700 0.297448 F\n0.291427 0.705528 0.996348 F\n0.664603 0.314260 0.999033 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
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"density": 4.241399817821241,
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"volume": 212.43738794253824,
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"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -136.6845982,
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"spacegroup": 1
},
{
"id": "mp-1223635",
"created_at": "2022-09-04T14:41:25.923496Z",
"structure_string": "K1 Mn8 O16\n1.0\n5.901834 0.000000 0.000000\n-1.478649 -7.048598 0.000000\n-1.465014 0.008470 -7.062330\nK Mn O\n1 8 16\ndirect\n0.000000 0.000000 0.000000 K\n0.575747 0.816884 0.482527 Mn\n0.076669 0.817114 0.486698 Mn\n0.923331 0.182886 0.513302 Mn\n0.424253 0.183116 0.517473 Mn\n0.166775 0.486305 0.182832 Mn\n0.666038 0.482680 0.182347 Mn\n0.333962 0.517320 0.817653 Mn\n0.833225 0.513695 0.817168 Mn\n0.673660 0.047260 0.640174 O\n0.169110 0.048695 0.642081 O\n0.830890 0.951305 0.357919 O\n0.326340 0.952740 0.359826 O\n0.651040 0.640845 0.952731 O\n0.146916 0.642152 0.951400 O\n0.853084 0.357848 0.048600 O\n0.348960 0.359155 0.047269 O\n0.977933 0.624806 0.290038 O\n0.478833 0.620902 0.292622 O\n0.521167 0.379098 0.707378 O\n0.022067 0.375194 0.709962 O\n0.666952 0.293207 0.379148 O\n0.166732 0.291206 0.376340 O\n0.833268 0.708794 0.623660 O\n0.333048 0.706793 0.620852 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 4.152007977970463,
"density_atomic": 0.0850946525707102,
"volume": 293.7904938177639,
"volume_molar": 7.076990830881935,
"formula_full": "K1 Mn8 O16",
"formula_reduced": "KMn8O16",
"formula_anonymous": "AB8C16",
"energy": -201.0860905,
"energy_per_atom": -8.04344362,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.7500905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0018517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.767000Z",
"spacegroup": 2
},
{
"id": "mp-753007",
"created_at": "2022-09-04T14:42:15.574138Z",
"structure_string": "Mn6 O5 F7\n1.0\n5.630544 0.000000 0.000000\n1.731906 5.468651 0.000000\n1.983394 1.481490 6.874418\nMn O F\n6 5 7\ndirect\n0.702803 0.676192 0.837400 Mn\n0.310545 0.364996 0.668294 Mn\n0.673855 0.617738 0.313009 Mn\n0.306365 0.334058 0.173503 Mn\n0.997352 0.995611 0.495018 Mn\n0.005679 0.006778 0.998815 Mn\n0.026702 0.663616 0.663449 O\n0.212534 0.246422 0.958451 O\n0.800241 0.768723 0.030295 O\n0.413306 0.427750 0.380238 O\n0.967704 0.329791 0.333644 O\n0.383915 0.936691 0.332587 F\n0.905416 0.876363 0.300990 F\n0.585008 0.576100 0.641289 F\n0.083116 0.106605 0.699070 F\n0.613916 0.061077 0.667277 F\n0.333995 0.713710 0.990368 F\n0.677547 0.297780 0.016302 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.25670609564399,
"density_atomic": 0.08503662284057248,
"volume": 211.67350488208572,
"volume_molar": 7.081820230902597,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -136.86397549,
"energy_per_atom": -7.603554193888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.18697549,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0020533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.787000Z",
"spacegroup": 1
},
{
"id": "mp-1176720",
"created_at": "2022-09-04T14:46:32.212478Z",
"structure_string": "Li1 Fe5 O4 F8\n1.0\n3.236733 -3.418980 0.000000\n3.236733 3.418980 0.000000\n0.000000 0.000000 9.182058\nLi Fe O F\n1 5 4 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.322896 Fe\n0.000000 0.000000 0.677104 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.822420 Fe\n0.500000 0.500000 0.177580 Fe\n0.298524 0.298524 0.333033 O\n0.298524 0.298524 0.666967 O\n0.701476 0.701476 0.333033 O\n0.701476 0.701476 0.666967 O\n0.191365 0.808635 0.500000 F\n0.199795 0.800205 0.836875 F\n0.199795 0.800205 0.163125 F\n0.308290 0.308290 0.000000 F\n0.691710 0.691710 0.000000 F\n0.800205 0.199795 0.163125 F\n0.800205 0.199795 0.836875 F\n0.808635 0.191365 0.500000 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.103078397857862,
"density_atomic": 0.0885725282885163,
"volume": 203.22328319867725,
"volume_molar": 6.799106761843208,
"formula_full": "Li1 Fe5 O4 F8",
"formula_reduced": "LiFe5(OF2)4",
"formula_anonymous": "AB4C5D8",
"energy": -120.87224431,
"energy_per_atom": -6.715124683888889,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -103.14824431,
"band_gap": 1.6382,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0021119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.508000Z",
"spacegroup": 65
}
]
}