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{
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"results": [
{
"id": "mp-1233693",
"created_at": "2022-09-04T14:42:24.042199Z",
"structure_string": "La2 Mg1 Fe2 Te2 O12\n1.0\n-2.723200 -4.739703 -0.007820\n-5.436711 -0.005517 -0.010028\n-0.021287 -0.004195 -10.100766\nLa Mg Fe Te O\n2 1 2 2 12\ndirect\n0.999578 0.998980 0.498358 La\n0.001048 0.998838 0.994587 La\n0.666129 0.667482 0.018817 Mg\n0.327664 0.335481 0.757223 Fe\n0.667802 0.665693 0.282388 Fe\n0.667299 0.665586 0.738543 Te\n0.333310 0.332726 0.240788 Te\n0.978142 0.373761 0.642018 O\n0.647917 0.976072 0.640914 O\n0.372548 0.643417 0.645704 O\n0.613203 0.011166 0.130126 O\n0.375232 0.614437 0.130210 O\n0.010876 0.375737 0.130485 O\n0.041272 0.626463 0.349820 O\n0.332174 0.037925 0.349792 O\n0.626985 0.330302 0.349973 O\n0.394624 0.958044 0.867155 O\n0.654729 0.395883 0.870859 O\n0.951968 0.654507 0.868488 O\n",
"nsites": 19,
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"elements": [
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"Mg",
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-La-Mg-O-Te",
"density": 5.4962313373976865,
"density_atomic": 0.07304104727500935,
"volume": 260.1277050212937,
"volume_molar": 8.244871869547314,
"formula_full": "La2 Mg1 Fe2 Te2 O12",
"formula_reduced": "La2MgFe2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -138.59219423000002,
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"energy_uncorrected": -125.83619423000002,
"band_gap": 1.7305,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.812000Z",
"spacegroup": 143
},
{
"id": "mp-568397",
"created_at": "2022-09-04T14:42:24.042793Z",
"structure_string": "Cu8 Mo24 Cl56\n1.0\n13.094231 0.000000 0.000000\n0.000000 13.094231 0.000000\n0.000000 0.000000 13.094231\nCu Mo Cl\n8 24 56\ndirect\n0.188094 0.188094 0.188094 Cu\n0.311906 0.688094 0.688094 Cu\n0.688094 0.311906 0.688094 Cu\n0.188094 0.811906 0.811906 Cu\n0.311906 0.311906 0.311906 Cu\n0.688094 0.688094 0.311906 Cu\n0.811906 0.811906 0.188094 Cu\n0.811906 0.188094 0.811906 Cu\n0.614010 0.775259 0.718400 Mo\n0.385990 0.224741 0.718400 Mo\n0.718400 0.614010 0.775259 Mo\n0.781600 0.114010 0.275259 Mo\n0.885990 0.275259 0.218400 Mo\n0.724741 0.781600 0.885990 Mo\n0.224741 0.718400 0.385990 Mo\n0.718400 0.385990 0.224741 Mo\n0.724741 0.218400 0.114010 Mo\n0.218400 0.885990 0.275259 Mo\n0.775259 0.281600 0.385990 Mo\n0.114010 0.724741 0.218400 Mo\n0.275259 0.218400 0.885990 Mo\n0.281600 0.385990 0.775259 Mo\n0.218400 0.114010 0.724741 Mo\n0.885990 0.724741 0.781600 Mo\n0.275259 0.781600 0.114010 Mo\n0.114010 0.275259 0.781600 Mo\n0.781600 0.885990 0.724741 Mo\n0.224741 0.281600 0.614010 Mo\n0.281600 0.614010 0.224741 Mo\n0.775259 0.718400 0.614010 Mo\n0.385990 0.775259 0.281600 Mo\n0.614010 0.224741 0.281600 Mo\n0.432120 0.676143 0.126246 Cl\n0.176143 0.373754 0.932120 Cl\n0.884955 0.115045 0.115045 Cl\n0.323857 0.873754 0.432120 Cl\n0.873754 0.432120 0.323857 Cl\n0.115045 0.884955 0.115045 Cl\n0.066737 0.309270 0.171098 Cl\n0.433263 0.190730 0.328902 Cl\n0.932120 0.823857 0.626246 Cl\n0.309270 0.828902 0.933263 Cl\n0.309270 0.171098 0.066737 Cl\n0.115045 0.115045 0.884955 Cl\n0.676143 0.873754 0.567880 Cl\n0.933263 0.690730 0.171098 Cl\n0.615045 0.615045 0.615045 Cl\n0.126246 0.567880 0.323857 Cl\n0.066737 0.690730 0.828902 Cl\n0.873754 0.567880 0.676143 Cl\n0.567880 0.323857 0.126246 Cl\n0.328902 0.433263 0.190730 Cl\n0.823857 0.373754 0.067880 Cl\n0.176143 0.626246 0.067880 Cl\n0.373754 0.932120 0.176143 Cl\n0.384955 0.384955 0.615045 Cl\n0.126246 0.432120 0.676143 Cl\n0.809270 0.671098 0.433263 Cl\n0.433263 0.809270 0.671098 Cl\n0.384955 0.615045 0.384955 Cl\n0.566737 0.190730 0.671098 Cl\n0.932120 0.176143 0.373754 Cl\n0.432120 0.323857 0.873754 Cl\n0.373754 0.067880 0.823857 Cl\n0.626246 0.932120 0.823857 Cl\n0.171098 0.066737 0.309270 Cl\n0.566737 0.809270 0.328902 Cl\n0.823857 0.626246 0.932120 Cl\n0.933263 0.309270 0.828902 Cl\n0.690730 0.171098 0.933263 Cl\n0.067880 0.823857 0.373754 Cl\n0.323857 0.126246 0.567880 Cl\n0.676143 0.126246 0.432120 Cl\n0.615045 0.384955 0.384955 Cl\n0.884955 0.884955 0.884955 Cl\n0.809270 0.328902 0.566737 Cl\n0.171098 0.933263 0.690730 Cl\n0.190730 0.671098 0.566737 Cl\n0.671098 0.433263 0.809270 Cl\n0.328902 0.566737 0.809270 Cl\n0.671098 0.566737 0.190730 Cl\n0.828902 0.933263 0.309270 Cl\n0.190730 0.328902 0.433263 Cl\n0.690730 0.828902 0.066737 Cl\n0.067880 0.176143 0.626246 Cl\n0.828902 0.066737 0.690730 Cl\n0.626246 0.067880 0.176143 Cl\n0.567880 0.676143 0.873754 Cl\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Cu",
"Mo",
"Cl"
],
"chemical_system": "Cl-Cu-Mo",
"density": 3.547440176398982,
"density_atomic": 0.03919608380478638,
"volume": 2245.1222534954877,
"volume_molar": 15.364138902225262,
"formula_full": "Cu8 Mo24 Cl56",
"formula_reduced": "CuMo3Cl7",
"formula_anonymous": "AB3C7",
"energy": -506.20447263,
"energy_per_atom": -5.752323552613636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -471.82047263,
"band_gap": 1.9195,
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"updated_at": "2021-11-28T01:35:44.659000Z",
"spacegroup": 201
},
{
"id": "mp-1198319",
"created_at": "2022-09-04T14:42:24.047617Z",
"structure_string": "Ho42 Ir28\n1.0\n-5.609568 5.609568 12.578585\n5.609568 -5.609568 12.578585\n5.609568 5.609568 -12.578585\nHo Ir\n42 28\ndirect\n0.632249 0.503894 0.279278 Ho\n0.224617 0.352971 0.720722 Ho\n0.132249 0.852971 0.128354 Ho\n0.724617 0.003894 0.871646 Ho\n0.352971 0.632249 0.128354 Ho\n0.503894 0.224617 0.871646 Ho\n0.003894 0.132249 0.279278 Ho\n0.852971 0.724617 0.720722 Ho\n0.367751 0.496106 0.720722 Ho\n0.775383 0.647029 0.279278 Ho\n0.867751 0.147029 0.871646 Ho\n0.275383 0.996106 0.128354 Ho\n0.647029 0.367751 0.871646 Ho\n0.496106 0.775383 0.128354 Ho\n0.996106 0.867751 0.720722 Ho\n0.147029 0.275383 0.279278 Ho\n0.385787 0.516797 0.290142 Ho\n0.226655 0.095645 0.709858 Ho\n0.885787 0.595645 0.868990 Ho\n0.726655 0.016797 0.131010 Ho\n0.095645 0.385787 0.868990 Ho\n0.516797 0.226655 0.131010 Ho\n0.016797 0.885787 0.290142 Ho\n0.595645 0.726655 0.709858 Ho\n0.614213 0.483203 0.709858 Ho\n0.773345 0.904355 0.290142 Ho\n0.114213 0.404355 0.131010 Ho\n0.273345 0.983203 0.868990 Ho\n0.904355 0.614213 0.131010 Ho\n0.483203 0.773345 0.868990 Ho\n0.983203 0.114213 0.709858 Ho\n0.404355 0.273345 0.290142 Ho\n0.850279 0.350279 0.200557 Ho\n0.149721 0.649721 0.799443 Ho\n0.350279 0.149721 0.500000 Ho\n0.649721 0.850279 0.500000 Ho\n0.387728 0.887728 0.500000 Ho\n0.887728 0.387728 0.500000 Ho\n0.612272 0.112272 0.500000 Ho\n0.112272 0.612272 0.500000 Ho\n0.250000 0.750000 0.500000 Ho\n0.750000 0.250000 0.500000 Ho\n0.714823 0.214823 0.141661 Ir\n0.073162 0.573162 0.858339 Ir\n0.214823 0.073162 0.500000 Ir\n0.573162 0.714823 0.500000 Ir\n0.285177 0.785177 0.858339 Ir\n0.926838 0.426838 0.141661 Ir\n0.785177 0.926838 0.500000 Ir\n0.426838 0.285177 0.500000 Ir\n0.465535 0.965535 0.808080 Ir\n0.157455 0.657455 0.191920 Ir\n0.965535 0.157455 0.500000 Ir\n0.657455 0.465535 0.500000 Ir\n0.534465 0.034465 0.191920 Ir\n0.842545 0.342545 0.808080 Ir\n0.034465 0.842545 0.500000 Ir\n0.342545 0.534465 0.500000 Ir\n0.596676 0.096676 0.693351 Ir\n0.403324 0.903324 0.306649 Ir\n0.096676 0.403324 0.500000 Ir\n0.903324 0.596676 0.500000 Ir\n0.366074 0.366074 0.000000 Ir\n0.866074 0.866074 0.000000 Ir\n0.633926 0.633926 0.000000 Ir\n0.133926 0.133926 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n0.250000 0.250000 0.000000 Ir\n0.750000 0.750000 0.000000 Ir\n",
"nsites": 70,
"nelements": 2,
"elements": [
"Ho",
"Ir"
],
"chemical_system": "Ho-Ir",
"density": 12.91000848282053,
"density_atomic": 0.04421273954916304,
"volume": 1583.25407368531,
"volume_molar": 13.62082698653764,
"formula_full": "Ho42 Ir28",
"formula_reduced": "Ho3Ir2",
"formula_anonymous": "A2B3",
"energy": -498.02123972,
"energy_per_atom": -7.114589138857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -498.02123972,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:48.071000Z",
"spacegroup": 140
},
{
"id": "mp-581263",
"created_at": "2022-09-04T14:42:24.051487Z",
"structure_string": "Sr13 Al6 Si8 O1\n1.0\n2.420080 11.448625 0.000000\n-2.420080 11.448625 0.000000\n0.000000 10.132470 14.342470\nSr Al Si O\n13 6 8 1\ndirect\n0.193940 0.193940 0.853040 Sr\n0.997739 0.997739 0.359084 Sr\n0.998522 0.998522 0.120579 Sr\n0.193481 0.193481 0.608864 Sr\n0.184846 0.184846 0.108570 Sr\n0.154580 0.154580 0.382903 Sr\n0.500000 0.500000 0.500000 Sr\n0.845420 0.845420 0.617097 Sr\n0.806519 0.806519 0.391136 Sr\n0.815154 0.815154 0.891430 Sr\n0.806060 0.806060 0.146960 Sr\n0.001478 0.001478 0.879421 Sr\n0.002261 0.002261 0.640916 Sr\n0.433893 0.433893 0.809127 Al\n0.569336 0.569336 0.947500 Al\n0.427532 0.427532 0.294883 Al\n0.566107 0.566107 0.190873 Al\n0.572468 0.572468 0.705117 Al\n0.430664 0.430664 0.052500 Al\n0.639126 0.639126 0.016227 Si\n0.644755 0.644755 0.771432 Si\n0.355245 0.355245 0.228568 Si\n0.369252 0.369252 0.733871 Si\n0.367080 0.367080 0.465845 Si\n0.632920 0.632920 0.534155 Si\n0.630748 0.630748 0.266129 Si\n0.360874 0.360874 0.983773 Si\n0.000000 0.000000 0.500000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr",
"density": 3.2210168238456065,
"density_atomic": 0.03523068056251123,
"volume": 794.7618255718467,
"volume_molar": 17.093455658100815,
"formula_full": "Sr13 Al6 Si8 O1",
"formula_reduced": "Sr13Al6Si8O",
"formula_anonymous": "AB6C8D13",
"energy": -109.14012136,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:45.692000Z",
"spacegroup": 12
},
{
"id": "mp-1212597",
"created_at": "2022-09-04T14:42:24.063766Z",
"structure_string": "Hf8 In4 Cu8\n1.0\n7.166506 0.000000 0.000000\n0.000000 7.166506 0.000000\n0.000000 0.000000 6.892518\nHf In Cu\n8 4 8\ndirect\n0.156647 0.156647 0.000000 Hf\n0.843353 0.843353 0.000000 Hf\n0.656647 0.343353 0.500000 Hf\n0.343353 0.656647 0.500000 Hf\n0.685691 0.314309 0.000000 Hf\n0.314309 0.685691 0.000000 Hf\n0.814309 0.814309 0.500000 Hf\n0.185691 0.185691 0.500000 Hf\n0.500000 0.000000 0.250000 In\n0.500000 0.000000 0.750000 In\n0.000000 0.500000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.376255 0.376255 0.219715 Cu\n0.623745 0.623745 0.780285 Cu\n0.623745 0.623745 0.219715 Cu\n0.876255 0.123745 0.719715 Cu\n0.876255 0.123745 0.280285 Cu\n0.376255 0.376255 0.780285 Cu\n0.123745 0.876255 0.280285 Cu\n0.123745 0.876255 0.719715 Cu\n",
"nsites": 20,
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"elements": [
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"In",
"Cu"
],
"chemical_system": "Cu-Hf-In",
"density": 11.23733437257199,
"density_atomic": 0.0564985300991844,
"volume": 353.9915103081366,
"volume_molar": 10.658933514602948,
"formula_full": "Hf8 In4 Cu8",
"formula_reduced": "Hf2InCu2",
"formula_anonymous": "AB2C2",
"energy": -127.88757301,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.941000Z",
"spacegroup": 136
},
{
"id": "mp-17972",
"created_at": "2022-09-04T14:42:24.070806Z",
"structure_string": "Zn4 Hg4 O2 F12\n1.0\n0.000000 5.316001 5.316001\n5.316001 0.000000 5.316001\n5.316001 5.316001 0.000000\nZn Hg O F\n4 4 2 12\ndirect\n0.125000 0.125000 0.625000 Zn\n0.125000 0.625000 0.125000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.125000 0.125000 Zn\n0.625000 0.625000 0.125000 Hg\n0.625000 0.125000 0.625000 Hg\n0.125000 0.625000 0.625000 Hg\n0.625000 0.625000 0.625000 Hg\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.049478 0.450522 0.049478 F\n0.799478 0.200522 0.799478 F\n0.049478 0.049478 0.450522 F\n0.450522 0.049478 0.049478 F\n0.049478 0.450522 0.450522 F\n0.450522 0.450522 0.049478 F\n0.450522 0.049478 0.450522 F\n0.200522 0.799478 0.799478 F\n0.799478 0.200522 0.200522 F\n0.200522 0.799478 0.200522 F\n0.799478 0.799478 0.200522 F\n0.200522 0.200522 0.799478 F\n",
"nsites": 22,
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"elements": [
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"Hg",
"O",
"F"
],
"chemical_system": "F-Hg-O-Zn",
"density": 7.317183289828485,
"density_atomic": 0.07322131483809101,
"volume": 300.4589585511679,
"volume_molar": 8.224573368173356,
"formula_full": "Zn4 Hg4 O2 F12",
"formula_reduced": "Zn2Hg2OF6",
"formula_anonymous": "AB2C2D6",
"energy": -83.97761031,
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"energy_uncorrected": -77.05961031,
"band_gap": 0.8682,
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"total_magnetization": 3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.390000Z",
"spacegroup": 227
},
{
"id": "mp-1224362",
"created_at": "2022-09-04T14:42:24.081631Z",
"structure_string": "Ge1 Sb2 Te4\n1.0\n-3.059575 3.059575 6.051415\n3.059575 -3.059575 6.051415\n3.059575 3.059575 -6.051415\nGe Sb Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Sb\n0.250000 0.750000 0.500000 Sb\n0.501620 0.001620 0.500000 Te\n0.248162 0.248162 0.000000 Te\n0.998380 0.498380 0.500000 Te\n0.751838 0.751838 0.000000 Te\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.057373398327538,
"density_atomic": 0.030892916034226055,
"volume": 226.58916342648737,
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"formula_full": "Ge1 Sb2 Te4",
"formula_reduced": "Ge(SbTe2)2",
"formula_anonymous": "AB2C4",
"energy": -27.14435352,
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"updated_at": "2021-11-28T01:35:44.675000Z",
"spacegroup": 119
},
{
"id": "mp-8932",
"created_at": "2022-09-04T14:42:24.084019Z",
"structure_string": "Cs4 Si2 P4\n1.0\n-3.115572 3.838506 7.182539\n3.115572 -3.838506 7.182539\n3.115572 3.838506 -7.182539\nCs Si P\n4 2 4\ndirect\n0.974455 0.146331 0.828123 Cs\n0.025545 0.853669 0.171877 Cs\n0.681792 0.353669 0.328123 Cs\n0.318208 0.646331 0.671877 Cs\n0.500000 0.750000 0.250000 Si\n0.500000 0.250000 0.750000 Si\n0.734515 0.587236 0.147279 P\n0.560043 0.912764 0.647279 P\n0.439957 0.087236 0.352721 P\n0.265485 0.412764 0.852721 P\n",
"nsites": 10,
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"elements": [
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"Si",
"P"
],
"chemical_system": "Cs-P-Si",
"density": 3.4395422806092246,
"density_atomic": 0.02910462446137359,
"volume": 343.5880099834846,
"volume_molar": 20.691353595688295,
"formula_full": "Cs4 Si2 P4",
"formula_reduced": "Cs2SiP2",
"formula_anonymous": "AB2C2",
"energy": -40.75952875,
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"energy_above_hull": null,
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{
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{
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"formula_full": "Li7 Mn2 Co3 O12",
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{
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"structure_string": "Pr2 Cl6\n1.0\n3.777127 -6.542177 0.000000\n3.777127 6.542177 0.000000\n0.000000 0.000000 4.311373\nPr Cl\n2 6\ndirect\n0.666667 0.333333 0.750000 Pr\n0.333333 0.666667 0.250000 Pr\n0.608825 0.694845 0.750000 Cl\n0.913979 0.608825 0.250000 Cl\n0.391175 0.305155 0.250000 Cl\n0.086021 0.391175 0.750000 Cl\n0.305155 0.913979 0.750000 Cl\n0.694845 0.086021 0.250000 Cl\n",
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{
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"created_at": "2022-09-04T14:42:24.111838Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.948840 0.000000 0.000000\n0.000000 8.219094 0.000000\n0.000000 3.950633 9.032863\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.194209 0.645034 Li\n0.000000 0.495836 0.999887 Li\n0.000000 0.811012 0.354355 Li\n0.500000 0.649809 0.185193 Li\n0.500000 0.005453 0.486831 Li\n0.500000 0.341773 0.824816 Li\n0.500000 0.499246 0.498511 Li\n0.000000 0.002203 0.001301 Mn\n0.500000 0.832154 0.829754 Mn\n0.000000 0.342283 0.347112 Co\n0.000000 0.650035 0.654557 Co\n0.500000 0.178233 0.175182 Co\n0.000000 0.772451 0.978993 O\n0.000000 0.092733 0.321910 O\n0.000000 0.424065 0.674103 O\n0.500000 0.247885 0.493392 O\n0.500000 0.607162 0.828974 O\n0.500000 0.928014 0.142656 O\n0.000000 0.570986 0.327958 O\n0.000000 0.906364 0.691881 O\n0.000000 0.226023 0.009097 O\n0.500000 0.064579 0.854057 O\n0.500000 0.406506 0.163998 O\n0.500000 0.750988 0.510445 O\n",
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