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{
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"results": [
{
"id": "mp-1247595",
"created_at": "2022-09-04T14:44:12.423865Z",
"structure_string": "Sr1 Ca7 Mn7 Cr1 O23\n1.0\n7.648315 0.000807 0.002582\n0.000807 7.648315 0.002582\n0.002623 0.002623 7.707227\nSr Ca Mn Cr O\n1 7 7 1 23\ndirect\n0.256269 0.256269 0.250652 Sr\n0.266125 0.266125 0.741880 Ca\n0.260454 0.742201 0.252719 Ca\n0.265813 0.736468 0.740979 Ca\n0.742201 0.260454 0.252719 Ca\n0.736468 0.265813 0.740979 Ca\n0.742014 0.742014 0.252758 Ca\n0.734293 0.734293 0.740924 Ca\n0.999326 0.999326 0.505487 Mn\n0.999257 0.502036 0.001672 Mn\n0.999275 0.501431 0.496300 Mn\n0.502036 0.999257 0.001672 Mn\n0.501431 0.999275 0.496300 Mn\n0.501050 0.501050 0.999389 Mn\n0.500739 0.500739 0.498092 Mn\n0.998674 0.998674 0.987088 Cr\n0.995731 0.995731 0.758375 O\n0.995887 0.497877 0.249972 O\n0.998119 0.503521 0.750339 O\n0.497877 0.995887 0.249972 O\n0.503521 0.998119 0.750339 O\n0.503069 0.503069 0.249628 O\n0.501173 0.501173 0.748897 O\n0.238704 0.996792 0.026613 O\n0.247720 0.995724 0.482271 O\n0.249491 0.503288 0.991322 O\n0.250165 0.502798 0.508963 O\n0.760528 0.998870 0.035315 O\n0.752811 0.999133 0.471690 O\n0.750596 0.501369 0.993360 O\n0.749668 0.501540 0.506900 O\n0.996792 0.238704 0.026613 O\n0.995724 0.247720 0.482271 O\n0.998870 0.760528 0.035315 O\n0.999133 0.752811 0.471690 O\n0.503288 0.249491 0.991322 O\n0.502798 0.250165 0.508963 O\n0.501369 0.750596 0.993360 O\n0.501540 0.749668 0.506900 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
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"density_atomic": 0.08650376868667146,
"volume": 450.84740921824294,
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"formula_full": "Sr1 Ca7 Mn7 Cr1 O23",
"formula_reduced": "SrCa7Mn7CrO23",
"formula_anonymous": "ABC7D7E23",
"energy": -299.39036128,
"energy_per_atom": -7.67667593025641,
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"updated_at": "2021-11-28T01:36:29.479000Z",
"spacegroup": 8
},
{
"id": "mp-1235655",
"created_at": "2022-09-04T14:40:06.014142Z",
"structure_string": "Li1 Cr6 O4 F4\n1.0\n5.719806 0.160631 0.548023\n0.171586 6.483259 0.023184\n-2.130241 -0.054142 5.315494\nLi Cr O F\n1 6 4 4\ndirect\n0.033843 0.376826 0.920977 Li\n0.003389 0.532194 0.464620 Cr\n0.990141 0.979966 0.006963 Cr\n0.476051 0.128980 0.768416 Cr\n0.514331 0.624345 0.738204 Cr\n0.498335 0.376589 0.272843 Cr\n0.497069 0.880393 0.230590 Cr\n0.339571 0.378712 0.548528 O\n0.658871 0.869186 0.956177 O\n0.298484 0.145170 0.041711 O\n0.657983 0.637313 0.445825 O\n0.257928 0.606578 0.951040 F\n0.183196 0.873593 0.350457 F\n0.819604 0.136128 0.687544 F\n0.750372 0.374029 0.056581 F\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O",
"density": 3.7257777756694934,
"density_atomic": 0.07333861625934937,
"volume": 204.53072017278163,
"volume_molar": 8.21141857749775,
"formula_full": "Li1 Cr6 O4 F4",
"formula_reduced": "LiCr6(OF)4",
"formula_anonymous": "AB4C4D6",
"energy": -118.21572332,
"energy_per_atom": -7.881048221333333,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:48.290000Z",
"spacegroup": 1
},
{
"id": "mp-756145",
"created_at": "2022-09-04T14:47:29.004809Z",
"structure_string": "Li4 Nb1 Fe5 O12\n1.0\n4.572779 2.634941 0.000000\n-4.572779 2.634941 0.000000\n0.000000 1.071030 10.439243\nLi Nb Fe O\n4 1 5 12\ndirect\n0.874968 0.536071 0.289402 Li\n0.463929 0.125032 0.710598 Li\n0.536071 0.874968 0.289402 Li\n0.125032 0.463929 0.710598 Li\n0.000000 0.000000 0.000000 Nb\n0.836822 0.163178 0.500000 Fe\n0.665296 0.334704 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.334704 0.665296 0.000000 Fe\n0.163178 0.836822 0.500000 Fe\n0.018034 0.349741 0.898511 O\n0.650259 0.981966 0.101489 O\n0.812657 0.464689 0.607126 O\n0.535311 0.187343 0.392874 O\n0.839339 0.839339 0.395729 O\n0.689647 0.689647 0.903637 O\n0.310353 0.310353 0.096363 O\n0.160661 0.160661 0.604271 O\n0.464689 0.812657 0.607126 O\n0.187343 0.535311 0.392874 O\n0.349741 0.018034 0.898511 O\n0.981966 0.650259 0.101489 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 3.906957204419196,
"density_atomic": 0.08745256869323961,
"volume": 251.56493775694753,
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"formula_full": "Li4 Nb1 Fe5 O12",
"formula_reduced": "Li4NbFe5O12",
"formula_anonymous": "AB4C5D12",
"energy": -163.73785999,
"energy_per_atom": -7.442629999545455,
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"updated_at": "2021-11-28T01:38:11.668000Z",
"spacegroup": 12
},
{
"id": "mp-765561",
"created_at": "2022-09-04T14:41:14.282272Z",
"structure_string": "Li6 Mn5 Fe1 O12\n1.0\n4.651325 2.557798 0.000000\n-4.651325 2.557798 0.000000\n0.000000 0.299556 10.245708\nLi Mn Fe O\n6 5 1 12\ndirect\n0.665672 0.996140 0.724544 Li\n0.668094 0.668094 0.275849 Li\n0.996140 0.665672 0.724544 Li\n0.331906 0.331906 0.724151 Li\n0.003860 0.334328 0.275456 Li\n0.334328 0.003860 0.275456 Li\n0.335299 0.664701 0.500000 Mn\n0.166458 0.833542 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.664701 0.335299 0.500000 Mn\n0.833542 0.166458 0.000000 Mn\n0.000000 0.000000 0.500000 Fe\n0.813809 0.813809 0.101890 O\n0.518939 0.851596 0.898516 O\n0.332505 0.011564 0.612343 O\n0.678852 0.678852 0.617006 O\n0.321148 0.321148 0.382994 O\n0.988436 0.667495 0.387657 O\n0.148404 0.481061 0.101484 O\n0.851596 0.518939 0.898516 O\n0.186191 0.186191 0.898110 O\n0.011564 0.332505 0.612343 O\n0.667495 0.988436 0.387657 O\n0.481061 0.148404 0.101484 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 3.8427956030634216,
"density_atomic": 0.09844560727468873,
"volume": 243.78944540444334,
"volume_molar": 6.117226483449554,
"formula_full": "Li6 Mn5 Fe1 O12",
"formula_reduced": "Li6Mn5FeO12",
"formula_anonymous": "AB5C6D12",
"energy": -174.11113361,
"energy_per_atom": -7.254630567083333,
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"updated_at": "2021-11-28T01:35:28.564000Z",
"spacegroup": 12
},
{
"id": "mp-761137",
"created_at": "2022-09-04T14:42:38.156450Z",
"structure_string": "Li10 Ti3 Mn5 O16\n1.0\n6.031948 0.000000 0.000000\n-2.991744 5.455428 0.000000\n-0.027121 -0.359578 10.102330\nLi Ti Mn O\n10 3 5 16\ndirect\n0.819043 0.629134 0.561618 Li\n0.420626 0.257642 0.546901 Li\n0.684238 0.358714 0.777954 Li\n0.177935 0.813838 0.076576 Li\n0.857737 0.253895 0.546801 Li\n0.356684 0.697686 0.269013 Li\n0.645713 0.812049 0.075069 Li\n0.237489 0.459571 0.052846 Li\n0.025120 0.044890 0.991150 Li\n0.007437 0.988235 0.485839 Li\n0.835359 0.654291 0.290365 Ti\n0.163015 0.845603 0.791585 Ti\n0.669571 0.865173 0.780870 Ti\n0.655487 0.300385 0.035925 Mn\n0.343048 0.671445 0.520064 Mn\n0.340426 0.171812 0.285798 Mn\n0.848004 0.171246 0.285848 Mn\n0.188017 0.356954 0.780161 Mn\n0.982979 0.953640 0.170532 O\n0.876619 0.728213 0.897138 O\n0.521108 0.504213 0.165215 O\n0.692642 0.365077 0.409983 O\n0.996413 0.502477 0.163882 O\n0.332974 0.162935 0.896010 O\n0.506726 0.999518 0.162617 O\n0.145716 0.808886 0.398399 O\n0.840001 0.164892 0.894072 O\n0.513067 0.001162 0.672847 O\n0.684783 0.809545 0.401424 O\n0.030202 0.547898 0.674777 O\n0.367666 0.717878 0.896657 O\n0.532385 0.547523 0.675611 O\n0.163197 0.305301 0.434151 O\n0.996872 0.981650 0.675002 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.7147878801407215,
"density_atomic": 0.10227534396751238,
"volume": 332.43593891798645,
"volume_molar": 5.888164758373166,
"formula_full": "Li10 Ti3 Mn5 O16",
"formula_reduced": "Li10Ti3Mn5O16",
"formula_anonymous": "A3B5C10D16",
"energy": -250.64573031,
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"updated_at": "2021-11-28T01:35:50.250000Z",
"spacegroup": 1
},
{
"id": "mp-779877",
"created_at": "2022-09-04T14:46:34.334751Z",
"structure_string": "Li6 Mn1 Fe5 B6 O18\n1.0\n6.280567 0.000000 0.000000\n0.000000 8.235830 0.000000\n0.000000 4.111723 7.144068\nLi Mn Fe B O\n6 1 5 6 18\ndirect\n0.749505 0.715164 0.302056 Li\n0.250495 0.715164 0.302056 Li\n0.750597 0.984179 0.714106 Li\n0.249403 0.984179 0.714106 Li\n0.250716 0.301686 0.983785 Li\n0.749284 0.301686 0.983785 Li\n0.000000 0.626771 0.012842 Mn\n0.500000 0.633040 0.007205 Fe\n0.000000 0.359239 0.632936 Fe\n0.500000 0.360059 0.631714 Fe\n0.000000 0.007937 0.358993 Fe\n0.500000 0.008019 0.360336 Fe\n0.000000 0.002096 0.998260 B\n0.500000 0.999856 0.000070 B\n0.748249 0.666578 0.665512 B\n0.251751 0.666578 0.665512 B\n0.748447 0.332091 0.335015 B\n0.251553 0.332091 0.335015 B\n0.500000 0.890639 0.194289 O\n0.000000 0.890681 0.192623 O\n0.750092 0.860760 0.557547 O\n0.249908 0.860760 0.557547 O\n0.000000 0.920405 0.886265 O\n0.500000 0.915037 0.890752 O\n0.749922 0.558238 0.579808 O\n0.250078 0.558238 0.579808 O\n0.746097 0.580798 0.859207 O\n0.253903 0.580798 0.859207 O\n0.746678 0.526693 0.220912 O\n0.253322 0.526693 0.220912 O\n0.000000 0.196511 0.916408 O\n0.500000 0.194167 0.915206 O\n0.749615 0.218402 0.254618 O\n0.250385 0.218402 0.254618 O\n0.250028 0.253185 0.528485 O\n0.749972 0.253185 0.528485 O\n",
"nsites": 36,
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"elements": [
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],
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"volume": 369.5317903803017,
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"formula_full": "Li6 Mn1 Fe5 B6 O18",
"formula_reduced": "Li6MnFe5(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -277.19449416000003,
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"updated_at": "2021-11-28T01:37:29.048000Z",
"spacegroup": 6
},
{
"id": "mp-776860",
"created_at": "2022-09-04T14:42:37.722705Z",
"structure_string": "Li4 Fe3 Co3 W2 O16\n1.0\n5.938327 0.000000 0.000000\n2.948927 5.156912 0.000000\n0.166063 0.080642 9.786493\nLi Fe Co W O\n4 3 3 2 16\ndirect\n0.663958 0.665798 0.089377 Li\n0.003359 0.000188 0.010957 Li\n0.002634 0.006169 0.514308 Li\n0.326874 0.324726 0.591834 Li\n0.824944 0.832987 0.780665 Fe\n0.657767 0.166135 0.284365 Fe\n0.166695 0.657718 0.285904 Fe\n0.822423 0.343383 0.787338 Co\n0.340285 0.827992 0.788630 Co\n0.170124 0.171130 0.286236 Co\n0.655612 0.659840 0.514995 W\n0.329175 0.336177 0.012581 W\n0.826258 0.346982 0.411864 O\n0.519353 0.506388 0.642205 O\n0.668287 0.657560 0.884868 O\n0.001348 0.011292 0.703246 O\n0.999461 0.998342 0.198923 O\n0.345850 0.822204 0.412565 O\n0.957024 0.515295 0.656512 O\n0.521568 0.956570 0.650649 O\n0.175012 0.178665 0.918945 O\n0.831183 0.826035 0.414612 O\n0.493009 0.039152 0.144541 O\n0.037622 0.494966 0.145576 O\n0.338085 0.336136 0.391498 O\n0.661998 0.177355 0.907495 O\n0.482549 0.481426 0.152815 O\n0.177842 0.659089 0.908654 O\n",
"nsites": 28,
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"W",
"O"
],
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"volume": 299.69598104314287,
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"formula_full": "Li4 Fe3 Co3 W2 O16",
"formula_reduced": "Li4Fe3Co3(WO8)2",
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"energy": -212.04079557,
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"spacegroup": 1
},
{
"id": "mp-763920",
"created_at": "2022-09-04T14:41:11.863692Z",
"structure_string": "Li6 Fe5 Co1 O12\n1.0\n4.416427 2.543437 0.000000\n-4.416427 2.543437 0.000000\n0.000000 1.473813 9.995270\nLi Fe Co O\n6 5 1 12\ndirect\n0.734320 0.058095 0.758021 Li\n0.058095 0.734320 0.758021 Li\n0.619823 0.619823 0.241693 Li\n0.380177 0.380177 0.758307 Li\n0.941905 0.265680 0.241979 Li\n0.265680 0.941905 0.241979 Li\n0.500000 0.500000 0.500000 Fe\n0.333352 0.666648 0.000000 Fe\n0.666648 0.333352 0.000000 Fe\n0.832802 0.167198 0.500000 Fe\n0.167198 0.832802 0.500000 Fe\n0.000000 0.000000 0.000000 Co\n0.870725 0.870725 0.385090 O\n0.708795 0.708795 0.890736 O\n0.796407 0.463083 0.615497 O\n0.463083 0.796407 0.615497 O\n0.030093 0.352482 0.890412 O\n0.352482 0.030093 0.890412 O\n0.647518 0.969907 0.109588 O\n0.969907 0.647518 0.109588 O\n0.536917 0.203593 0.384503 O\n0.203593 0.536917 0.384503 O\n0.291205 0.291205 0.109264 O\n0.129275 0.129275 0.614910 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Li6 Fe5 Co1 O12",
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},
{
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{
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