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{
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{
"id": "mp-1100592",
"created_at": "2022-09-04T14:39:49.177744Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.922116 0.000000 0.000000\n0.000000 9.846642 0.000000\n0.000000 1.697626 10.100280\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.250029 0.869512 Li\n0.500000 0.761730 0.624384 Li\n0.500000 0.244205 0.388912 Li\n0.000000 0.252438 0.618488 Li\n0.000000 0.753556 0.380538 Li\n0.000000 0.255695 0.128843 Li\n0.500000 0.739284 0.126356 Li\n0.000000 0.752770 0.864714 Li\n0.000000 0.995034 0.499628 Li\n0.000000 0.997724 0.999876 Mn\n0.500000 0.997370 0.258193 Mn\n0.000000 0.501988 0.749651 Co\n0.000000 0.497377 0.250757 Co\n0.500000 0.502131 0.499693 Co\n0.500000 0.499023 0.999616 Co\n0.500000 0.008832 0.723943 Co\n0.500000 0.105298 0.063982 O\n0.500000 0.614555 0.813087 O\n0.500000 0.127397 0.571818 O\n0.000000 0.105679 0.830480 O\n0.000000 0.615456 0.560449 O\n0.000000 0.110925 0.301143 O\n0.500000 0.612797 0.309123 O\n0.000000 0.613422 0.061907 O\n0.500000 0.387939 0.689275 O\n0.500000 0.884659 0.416245 O\n0.500000 0.382079 0.188890 O\n0.000000 0.386291 0.438080 O\n0.000000 0.892834 0.185706 O\n0.000000 0.384062 0.939614 O\n0.500000 0.885710 0.954260 O\n0.000000 0.881713 0.692837 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:34:36.391000Z",
"spacegroup": 6
},
{
"id": "mp-1175694",
"created_at": "2022-09-04T14:43:10.825652Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.005161 0.000000 0.000000\n-0.217073 5.808900 0.000000\n-1.620642 -2.646549 9.579753\nLi Mn Co O\n9 2 5 16\ndirect\n0.250744 0.870076 0.749512 Li\n0.240842 0.384708 0.261183 Li\n0.759158 0.615292 0.738817 Li\n0.749256 0.129924 0.250488 Li\n0.248089 0.376992 0.747998 Li\n0.253941 0.884188 0.256933 Li\n0.746059 0.115812 0.743067 Li\n0.751911 0.623008 0.252002 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500131 0.749745 0.999738 Co\n0.505674 0.255612 0.500803 Co\n0.000000 0.000000 0.500000 Co\n0.499869 0.250255 0.000262 Co\n0.494326 0.744388 0.499197 Co\n0.140839 0.171732 0.880678 O\n0.154112 0.699155 0.387366 O\n0.623899 0.953684 0.891349 O\n0.601564 0.446798 0.390573 O\n0.140336 0.670814 0.879734 O\n0.142362 0.183662 0.390034 O\n0.623715 0.452813 0.891500 O\n0.616964 0.953727 0.391483 O\n0.398436 0.553202 0.609427 O\n0.376101 0.046316 0.108651 O\n0.845888 0.300845 0.612634 O\n0.859161 0.828268 0.119322 O\n0.383036 0.046273 0.608517 O\n0.376285 0.547187 0.108500 O\n0.857638 0.816338 0.609966 O\n0.859664 0.329186 0.120266 O\n",
"nsites": 32,
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"elements": [
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],
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"volume": 278.526334444688,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.77528948,
"energy_per_atom": -6.52422779625,
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"updated_at": "2021-11-28T01:36:03.362000Z",
"spacegroup": 2
},
{
"id": "mp-1222530",
"created_at": "2022-09-04T14:41:52.277874Z",
"structure_string": "Li1 Fe2 Rh3 O8\n1.0\n5.146772 -3.069210 0.000000\n5.146772 3.069210 0.000000\n3.316489 0.000000 4.991013\nLi Fe Rh O\n1 2 3 8\ndirect\n0.247110 0.247110 0.247110 Li\n0.622604 0.622604 0.622604 Fe\n0.003761 0.003761 0.003761 Fe\n0.623370 0.623370 0.130169 Rh\n0.130169 0.623370 0.623370 Rh\n0.623370 0.130169 0.623370 Rh\n0.387484 0.387484 0.387484 O\n0.386996 0.386996 0.841546 O\n0.841546 0.386996 0.386996 O\n0.386996 0.841546 0.386996 O\n0.867638 0.867638 0.867638 O\n0.867575 0.867575 0.393806 O\n0.393806 0.867575 0.867575 O\n0.867575 0.393806 0.867575 O\n",
"nsites": 14,
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],
"chemical_system": "Fe-Li-O-Rh",
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"density_atomic": 0.08878667756578074,
"volume": 157.6813141772042,
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"formula_full": "Li1 Fe2 Rh3 O8",
"formula_reduced": "LiFe2Rh3O8",
"formula_anonymous": "AB2C3D8",
"energy": -100.6409925,
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"updated_at": "2021-11-28T01:35:31.249000Z",
"spacegroup": 160
},
{
"id": "mp-1176270",
"created_at": "2022-09-04T14:42:08.590898Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.003948 0.000000 0.000000\n-0.157765 5.005412 0.000000\n-0.959697 -1.493471 19.313993\nLi Mn Co O\n9 2 5 16\ndirect\n0.067125 0.699335 0.132648 Li\n0.676758 0.561329 0.370684 Li\n0.310202 0.438962 0.624752 Li\n0.932057 0.312970 0.873079 Li\n0.575222 0.188063 0.132509 Li\n0.192398 0.051096 0.371604 Li\n0.813208 0.936143 0.623522 Li\n0.432960 0.813780 0.871725 Li\n0.625160 0.875773 0.250898 Li\n0.002241 0.001332 0.001199 Mn\n0.502082 0.500615 0.001075 Mn\n0.248506 0.748548 0.498614 Co\n0.873204 0.624953 0.749241 Co\n0.125305 0.374913 0.250729 Co\n0.748602 0.249290 0.499036 Co\n0.374349 0.124999 0.748938 Co\n0.570379 0.834716 0.060791 O\n0.156765 0.677821 0.306099 O\n0.766244 0.588189 0.557319 O\n0.439019 0.461154 0.806529 O\n0.068398 0.336780 0.058640 O\n0.638397 0.235714 0.304196 O\n0.272738 0.085860 0.557235 O\n0.893669 0.956903 0.805880 O\n0.611503 0.515491 0.196852 O\n0.228460 0.408813 0.442283 O\n0.855943 0.292852 0.692967 O\n0.431415 0.166360 0.941152 O\n0.093841 0.071657 0.195166 O\n0.730453 0.910999 0.440128 O\n0.308845 0.787756 0.692533 O\n0.934550 0.666833 0.941977 O\n",
"nsites": 32,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.134128429130137,
"density_atomic": 0.11019088412494103,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.34533205,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:33.240000Z",
"spacegroup": 1
},
{
"id": "mp-1173988",
"created_at": "2022-09-04T14:47:15.211217Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n1.427862 4.907615 0.000000\n-1.427862 4.907615 0.000000\n0.000000 4.201836 8.152648\nLi Mn Co O\n3 2 1 6\ndirect\n0.333669 0.333669 0.844401 Li\n0.000000 0.000000 0.500000 Li\n0.666331 0.666331 0.155599 Li\n0.669416 0.669416 0.672816 Mn\n0.330584 0.330584 0.327184 Mn\n0.000000 0.000000 0.000000 Co\n0.350113 0.350113 0.068354 O\n0.015846 0.015846 0.750692 O\n0.677007 0.677007 0.407143 O\n0.322993 0.322993 0.592857 O\n0.984154 0.984154 0.249308 O\n0.649887 0.649887 0.931646 O\n",
"nsites": 12,
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"elements": [
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"Co",
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],
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"density": 4.151122118283452,
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"volume": 114.2576817711675,
"volume_molar": 5.7339653544771405,
"formula_full": "Li3 Mn2 Co1 O6",
"formula_reduced": "Li3Mn2CoO6",
"formula_anonymous": "AB2C3D6",
"energy": -84.62228079,
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"updated_at": "2021-11-28T01:38:02.003000Z",
"spacegroup": 12
},
{
"id": "mp-1218176",
"created_at": "2022-09-04T14:46:22.912147Z",
"structure_string": "Sr2 La2 Fe2 O8\n1.0\n2.781646 -6.331655 0.000000\n2.781646 6.331655 0.000000\n0.000000 0.000000 5.571260\nSr La Fe O\n2 2 2 8\ndirect\n0.605890 0.394110 0.250000 Sr\n0.394110 0.605890 0.750000 Sr\n0.110367 0.889633 0.750000 La\n0.889633 0.110367 0.250000 La\n0.255129 0.744871 0.250000 Fe\n0.744871 0.255129 0.750000 Fe\n0.927900 0.072100 0.750000 O\n0.414574 0.585426 0.250000 O\n0.072100 0.927900 0.250000 O\n0.585426 0.414574 0.750000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-La-O-Sr",
"density": 5.8615762374975935,
"density_atomic": 0.07133875253835105,
"volume": 196.2467733434746,
"volume_molar": 8.441612091215855,
"formula_full": "Sr2 La2 Fe2 O8",
"formula_reduced": "SrLaFeO4",
"formula_anonymous": "ABCD4",
"energy": -110.30763392,
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"spacegroup": 63
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{
"id": "mp-1191678",
"created_at": "2022-09-04T14:45:18.494226Z",
"structure_string": "K6 Na2 Mn2 Cl12\n1.0\n5.862274 -6.093991 0.000000\n5.862274 6.093991 0.000000\n-0.472594 0.000000 8.442727\nK Na Mn Cl\n6 2 2 12\ndirect\n0.127528 0.372472 0.750000 K\n0.750000 0.127528 0.372472 K\n0.372472 0.750000 0.127528 K\n0.250000 0.872472 0.627528 K\n0.627528 0.250000 0.872472 K\n0.872472 0.627528 0.250000 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.210905 0.544624 0.418550 Cl\n0.418550 0.210905 0.544624 Cl\n0.544624 0.418550 0.210905 Cl\n0.918550 0.044624 0.710905 Cl\n0.710905 0.918550 0.044624 Cl\n0.044624 0.710905 0.918550 Cl\n0.789095 0.455376 0.581450 Cl\n0.581450 0.789095 0.455376 Cl\n0.455376 0.581450 0.789095 Cl\n0.081450 0.955376 0.289095 Cl\n0.289095 0.081450 0.955376 Cl\n0.955376 0.289095 0.081450 Cl\n",
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"formula_full": "K6 Na2 Mn2 Cl12",
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"formula_anonymous": "ABC3D6",
"energy": -94.76234469,
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"updated_at": "2021-11-28T01:36:54.158000Z",
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{
"id": "mp-1210436",
"created_at": "2022-09-04T14:40:23.740330Z",
"structure_string": "Na4 Mg2 Fe2 F14\n1.0\n-3.639838 3.763151 5.220536\n3.639838 -3.763151 5.220536\n3.639838 3.763151 -5.220536\nNa Mg Fe F\n4 2 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.362748 0.092698 0.270050 F\n0.677352 0.407302 0.270050 F\n0.682906 0.313316 0.764856 F\n0.951539 0.186684 0.369590 F\n0.951539 0.581949 0.764856 F\n0.682906 0.918051 0.369590 F\n0.317094 0.081949 0.630410 F\n0.048461 0.418051 0.235144 F\n0.048461 0.813316 0.630410 F\n0.317094 0.686684 0.235144 F\n0.903497 0.750000 0.153497 F\n0.637252 0.907302 0.729950 F\n0.322648 0.592698 0.729950 F\n0.096503 0.250000 0.846503 F\n",
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"formula_full": "Na4 Mg2 Fe2 F14",
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"spacegroup": 74
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{
"id": "mp-1180746",
"created_at": "2022-09-04T14:41:53.900755Z",
"structure_string": "K2 Mn2 F6\n1.0\n-3.019038 3.019038 4.275632\n3.019038 -3.019038 4.275632\n3.019038 3.019038 -4.275632\nK Mn F\n2 2 6\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.760019 0.260019 0.020037 F\n0.750000 0.750000 0.000000 F\n0.239981 0.739981 0.979963 F\n0.260019 0.239981 0.500000 F\n0.739981 0.760019 0.500000 F\n0.250000 0.250000 0.000000 F\n",
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"volume": 155.8825383017385,
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"formula_full": "K2 Mn2 F6",
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.898434 0.000000 0.000000\n0.000000 9.839082 0.000000\n0.000000 1.723732 10.063377\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.260550 0.876275 Li\n0.500000 0.745683 0.625648 Li\n0.500000 0.260561 0.372766 Li\n0.000000 0.249903 0.619271 Li\n0.000000 0.745397 0.379377 Li\n0.000000 0.270726 0.118909 Li\n0.500000 0.739667 0.127748 Li\n0.000000 0.730536 0.886130 Li\n0.500000 0.496466 0.999681 Li\n0.000000 0.003711 0.998376 Mn\n0.000000 0.495283 0.758165 Mn\n0.000000 0.995179 0.502926 Co\n0.000000 0.508695 0.230215 Co\n0.500000 0.499494 0.495053 Co\n0.500000 0.004538 0.251538 Co\n0.500000 0.995390 0.746894 Co\n0.500000 0.114398 0.050914 O\n0.500000 0.610127 0.804616 O\n0.500000 0.114382 0.564457 O\n0.000000 0.107588 0.821577 O\n0.000000 0.607646 0.568875 O\n0.000000 0.110302 0.309485 O\n0.500000 0.616691 0.313854 O\n0.000000 0.625364 0.072578 O\n0.500000 0.387561 0.691546 O\n0.500000 0.883248 0.439130 O\n0.500000 0.382939 0.193615 O\n0.000000 0.384556 0.440255 O\n0.000000 0.902196 0.182970 O\n0.000000 0.383886 0.922267 O\n0.500000 0.889519 0.947648 O\n0.000000 0.877820 0.687241 O\n",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.183372492439757,
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"volume": 286.9866788126617,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"spacegroup": 6
},
{
"id": "mp-765293",
"created_at": "2022-09-04T14:43:13.008110Z",
"structure_string": "Li4 Cr2 Co6 O16\n1.0\n5.699314 0.009411 0.009479\n-2.841507 4.921635 -0.018957\n0.014859 -0.025737 9.317364\nLi Cr Co O\n4 2 6 16\ndirect\n0.331536 0.663984 0.891858 Li\n0.000536 0.999870 0.998421 Li\n0.999463 0.999333 0.498421 Li\n0.668464 0.332448 0.391858 Li\n0.335459 0.672095 0.485437 Cr\n0.664541 0.336636 0.985436 Cr\n0.170195 0.830094 0.214852 Co\n0.169496 0.336099 0.212198 Co\n0.664110 0.830674 0.212115 Co\n0.335890 0.166564 0.712115 Co\n0.829805 0.659900 0.714852 Co\n0.830504 0.166603 0.712198 Co\n0.167713 0.844289 0.606379 O\n0.038978 0.515242 0.333952 O\n0.334327 0.665738 0.108009 O\n0.000115 0.000407 0.310442 O\n0.999885 0.000290 0.810442 O\n0.162423 0.324504 0.608177 O\n0.485361 0.962088 0.333169 O\n0.480826 0.519723 0.332376 O\n0.323721 0.167742 0.106537 O\n0.676279 0.844020 0.606537 O\n0.514639 0.476727 0.833169 O\n0.519174 0.038897 0.832376 O\n0.665673 0.331411 0.608009 O\n0.832287 0.676577 0.106379 O\n0.961022 0.476264 0.833952 O\n0.837577 0.162081 0.108177 O\n",
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"formula_full": "Li4 Cr2 Co6 O16",
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]
}