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{
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{
"id": "mp-1370648",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.176975 0.000000 0.000000\n-1.934651 5.561883 0.000000\n-0.948539 -2.999238 9.783628\nLi Mn Co O\n9 2 5 16\ndirect\n0.623410 0.934121 0.876138 Li\n0.376590 0.065879 0.123862 Li\n0.124586 0.193987 0.381100 Li\n0.880742 0.320061 0.619460 Li\n0.624721 0.442474 0.873624 Li\n0.375279 0.557526 0.126376 Li\n0.119258 0.679939 0.380540 Li\n0.875414 0.806013 0.618900 Li\n0.500000 0.500000 0.500000 Li\n0.254567 0.129622 0.745370 Mn\n0.745433 0.870378 0.254630 Mn\n0.002606 0.248367 0.999640 Co\n0.741502 0.375556 0.252722 Co\n0.258498 0.624444 0.747278 Co\n0.997394 0.751633 0.000360 Co\n0.500000 0.000000 0.500000 Co\n0.951446 0.792709 0.821066 O\n0.703040 0.925742 0.067174 O\n0.474585 0.028097 0.310388 O\n0.186202 0.152252 0.575044 O\n0.977488 0.280623 0.812552 O\n0.708817 0.422840 0.068644 O\n0.452175 0.550881 0.306848 O\n0.210324 0.679120 0.572226 O\n0.296960 0.074258 0.932826 O\n0.048554 0.207291 0.178934 O\n0.789676 0.320880 0.427774 O\n0.547825 0.449119 0.693152 O\n0.291183 0.577160 0.931356 O\n0.022512 0.719377 0.187448 O\n0.813798 0.847748 0.424956 O\n0.525415 0.971903 0.689612 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"formula_anonymous": "A2B5C9D16",
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"spacegroup": 2
},
{
"id": "mp-625220",
"created_at": "2022-09-04T14:42:55.026310Z",
"structure_string": "Fe4 H4 O8\n1.0\n10.012070 0.000000 0.000000\n0.000000 3.023815 0.000000\n0.000000 0.000000 4.652634\nFe H O\n4 4 8\ndirect\n0.649788 0.250000 0.543646 Fe\n0.149788 0.250000 0.956354 Fe\n0.360979 0.750000 0.453469 Fe\n0.860979 0.750000 0.046531 Fe\n0.438943 0.250000 0.905163 H\n0.938943 0.250000 0.594837 H\n0.595357 0.750000 0.097022 H\n0.095357 0.750000 0.402978 H\n0.302824 0.250000 0.204733 O\n0.802824 0.250000 0.295267 O\n0.705269 0.750000 0.795417 O\n0.205269 0.750000 0.704583 O\n0.460272 0.250000 0.697821 O\n0.960272 0.250000 0.802179 O\n0.558681 0.750000 0.296345 O\n0.058681 0.750000 0.203655 O\n",
"nsites": 16,
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"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 4.189836168081602,
"density_atomic": 0.11359049659239534,
"volume": 140.856854050158,
"volume_molar": 5.301623763130173,
"formula_full": "Fe4 H4 O8",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -110.96464227,
"energy_per_atom": -6.935290141875,
"energy_above_hull": null,
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"band_gap": 1.8148000000000004,
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"updated_at": "2021-11-28T01:35:54.844000Z",
"spacegroup": 26
},
{
"id": "mp-1174172",
"created_at": "2022-09-04T14:39:15.165520Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n1.469703 4.892944 0.000000\n-1.469703 4.892944 0.000000\n0.000000 2.097271 9.794207\nLi Mn Co O\n5 1 2 8\ndirect\n0.750170 0.750170 0.865055 Li\n0.242714 0.242714 0.629896 Li\n0.746775 0.746775 0.377164 Li\n0.254390 0.254390 0.127280 Li\n0.507591 0.507591 0.749632 Li\n0.004382 0.004382 0.991620 Mn\n0.997621 0.997621 0.511417 Co\n0.494887 0.494887 0.255118 Co\n0.123060 0.123060 0.824660 O\n0.613085 0.613085 0.555656 O\n0.108553 0.108553 0.321875 O\n0.610460 0.610460 0.061848 O\n0.392064 0.392064 0.945523 O\n0.883144 0.883144 0.667245 O\n0.384459 0.384459 0.434093 O\n0.886647 0.886647 0.181920 O\n",
"nsites": 16,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.11358497387766779,
"volume": 140.86370277491253,
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"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -101.96353803,
"energy_per_atom": -6.372721126875,
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"updated_at": "2021-11-28T01:34:41.273000Z",
"spacegroup": 8
},
{
"id": "mp-1175600",
"created_at": "2022-09-04T14:47:23.216946Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.766415 0.000000 0.000000\n2.872849 5.094929 0.000000\n2.865548 1.489407 9.589465\nLi Mn Co O\n9 2 5 16\ndirect\n0.743725 0.255959 0.754805 Li\n0.751503 0.753183 0.244044 Li\n0.255952 0.745511 0.751984 Li\n0.254578 0.252378 0.244395 Li\n0.745422 0.747622 0.755605 Li\n0.744048 0.254489 0.248016 Li\n0.248497 0.246817 0.755956 Li\n0.256275 0.744041 0.245195 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.857063 0.903725 0.883374 O\n0.882350 0.351573 0.382886 O\n0.361095 0.348419 0.896380 O\n0.357660 0.873697 0.384555 O\n0.890865 0.357575 0.892762 O\n0.883682 0.873619 0.384300 O\n0.363862 0.889519 0.888440 O\n0.367065 0.387758 0.379564 O\n0.632935 0.612242 0.620436 O\n0.636138 0.110481 0.111560 O\n0.116318 0.126381 0.615700 O\n0.109135 0.642425 0.107238 O\n0.642340 0.126303 0.615445 O\n0.638905 0.651581 0.103620 O\n0.117650 0.648427 0.617114 O\n0.142937 0.096275 0.116626 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.261376095923911,
"density_atomic": 0.11358253804842401,
"volume": 281.73344732231055,
"volume_molar": 5.301995239296873,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.21064946,
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"updated_at": "2021-11-28T01:37:58.209000Z",
"spacegroup": 2
},
{
"id": "mp-1276248",
"created_at": "2022-09-04T14:43:49.517113Z",
"structure_string": "Co4 H4 O8\n1.0\n2.807608 -0.318604 4.059092\n-3.130429 5.292352 -0.408846\n-3.898567 -2.657859 1.940888\nCo H O\n4 4 8\ndirect\n0.999781 0.750038 0.500337 Co\n0.003732 0.493344 0.995533 Co\n0.000228 0.250653 0.500204 Co\n0.995639 0.007277 0.003559 Co\n0.460671 0.110785 0.746689 H\n0.541347 0.639502 0.753700 H\n0.457720 0.860219 0.246285 H\n0.539600 0.388454 0.254083 H\n0.227401 0.051795 0.709373 O\n0.217178 0.554901 0.700203 O\n0.225867 0.802209 0.205560 O\n0.219330 0.307545 0.203413 O\n0.781049 0.194301 0.794761 O\n0.773602 0.697579 0.794885 O\n0.783893 0.944345 0.299022 O\n0.772963 0.447053 0.292392 O\n",
"nsites": 16,
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"elements": [
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"H",
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],
"chemical_system": "Co-H-O",
"density": 4.335147382843381,
"density_atomic": 0.11358227635836561,
"volume": 140.86704821373797,
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"formula_full": "Co4 H4 O8",
"formula_reduced": "CoHO2",
"formula_anonymous": "ABC2",
"energy": -100.60717874,
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"updated_at": "2021-11-28T01:36:21.696000Z",
"spacegroup": 2
},
{
"id": "mp-1174091",
"created_at": "2022-09-04T14:46:06.923905Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.752881 -0.000665 0.813301\n-2.270592 10.063051 2.611857\n-2.761203 -0.024785 9.346646\nLi Mn Co O\n10 4 2 16\ndirect\n0.625086 0.250215 0.874907 Li\n0.124915 0.249785 0.375094 Li\n0.569751 0.139653 0.185491 Li\n0.069952 0.139924 0.685216 Li\n0.180250 0.360347 0.064509 Li\n0.680050 0.360076 0.564784 Li\n0.809007 0.617777 0.936329 Li\n0.309205 0.618155 0.435862 Li\n0.440794 0.881842 0.814144 Li\n0.940994 0.882225 0.313671 Li\n0.005462 0.011483 0.006430 Mn\n0.505626 0.011294 0.506332 Mn\n0.744529 0.488516 0.243569 Mn\n0.244373 0.488705 0.743667 Mn\n0.375000 0.750000 0.125001 Co\n0.875001 0.750001 0.625000 Co\n0.086800 0.173552 0.034601 O\n0.586812 0.173361 0.534663 O\n0.663200 0.326447 0.215398 O\n0.163189 0.326640 0.715337 O\n0.723520 0.447176 0.881267 O\n0.223921 0.447572 0.380830 O\n0.026482 0.052825 0.368733 O\n0.526077 0.052427 0.869167 O\n0.342365 0.684464 0.761999 O\n0.843146 0.686050 0.262225 O\n0.906854 0.813949 0.987776 O\n0.407637 0.815537 0.488002 O\n0.971507 0.943294 0.647794 O\n0.471090 0.943525 0.147938 O\n0.278908 0.556474 0.102060 O\n0.778495 0.556707 0.602205 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -213.46285916,
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"spacegroup": 12
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{
"id": "mp-720874",
"created_at": "2022-09-04T14:48:28.643418Z",
"structure_string": "P4 H20 N4 O16\n1.0\n8.075289 0.000000 0.000000\n0.000000 4.508248 0.000000\n0.000000 1.762704 10.641002\nP H N O\n4 20 4 16\ndirect\n0.665796 0.997551 0.673795 P\n0.165796 0.002449 0.826205 P\n0.334204 0.002449 0.326205 P\n0.834204 0.997551 0.173795 P\n0.350221 0.838482 0.703555 H\n0.850221 0.161518 0.796445 H\n0.649779 0.161518 0.296445 H\n0.149779 0.838482 0.203555 H\n0.055799 0.546306 0.856885 H\n0.555799 0.453694 0.643115 H\n0.944201 0.453694 0.143115 H\n0.444201 0.546306 0.356885 H\n0.569845 0.590168 0.873416 H\n0.069845 0.409832 0.626584 H\n0.430155 0.409832 0.126584 H\n0.930155 0.590168 0.373416 H\n0.654897 0.652953 0.016748 H\n0.154897 0.347047 0.483252 H\n0.345103 0.347047 0.983252 H\n0.845103 0.652953 0.516748 H\n0.628344 0.283983 0.986263 H\n0.128344 0.716017 0.513737 H\n0.371656 0.716017 0.013737 H\n0.871656 0.283983 0.486263 H\n0.581112 0.504298 0.971007 N\n0.081112 0.495702 0.528993 N\n0.418888 0.495702 0.028993 N\n0.918888 0.504298 0.471007 N\n0.809941 0.923883 0.594380 O\n0.309941 0.076117 0.905620 O\n0.190059 0.076117 0.405620 O\n0.690059 0.923883 0.094380 O\n0.229014 0.898924 0.700207 O\n0.729014 0.101076 0.799793 O\n0.770986 0.101076 0.299793 O\n0.270986 0.898924 0.200207 O\n0.066413 0.727872 0.901011 O\n0.566413 0.272128 0.598989 O\n0.933587 0.272128 0.098989 O\n0.433587 0.727872 0.401011 O\n0.543549 0.735907 0.715301 O\n0.043549 0.264093 0.784699 O\n0.456451 0.264093 0.284699 O\n0.956451 0.735907 0.215301 O\n",
"nsites": 44,
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"formula_full": "P4 H20 N4 O16",
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"energy": -266.79327585,
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"updated_at": "2021-11-28T01:39:17.079000Z",
"spacegroup": 14
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{
"id": "mp-1175797",
"created_at": "2022-09-04T14:44:55.395373Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.774872 0.000000 0.000000\n-2.883083 5.088129 0.000000\n-1.439546 -0.934711 9.588391\nLi Mn Co O\n9 2 5 16\ndirect\n0.248322 0.119845 0.747802 Li\n0.246119 0.875233 0.250784 Li\n0.244408 0.628261 0.740546 Li\n0.749785 0.122462 0.745978 Li\n0.754741 0.873427 0.256750 Li\n0.751271 0.624547 0.749158 Li\n0.251422 0.375455 0.254628 Li\n0.754284 0.384873 0.254080 Li\n0.999991 0.750213 0.499858 Li\n0.999875 0.998719 0.999946 Mn\n0.500953 0.251160 0.500443 Mn\n0.000233 0.498631 0.000299 Co\n0.000112 0.250619 0.500371 Co\n0.500334 0.999030 0.000407 Co\n0.499715 0.750070 0.498875 Co\n0.498942 0.500563 0.999787 Co\n0.113832 0.291138 0.884865 O\n0.137316 0.086557 0.391351 O\n0.119255 0.818642 0.881455 O\n0.635495 0.306094 0.885158 O\n0.645772 0.100079 0.382711 O\n0.643813 0.823328 0.882606 O\n0.140833 0.548952 0.396246 O\n0.608641 0.553535 0.391527 O\n0.391048 0.945754 0.606966 O\n0.365167 0.695957 0.116944 O\n0.356256 0.402890 0.618280 O\n0.857534 0.950198 0.601600 O\n0.884619 0.705547 0.118293 O\n0.864402 0.415793 0.610207 O\n0.354618 0.174119 0.116117 O\n0.880891 0.178309 0.115962 O\n",
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"O"
],
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"density": 4.261299539455873,
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"volume": 281.73850881058553,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -208.29692893,
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{
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{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n6.432521 0.000000 0.000000\n-2.034170 -6.120422 0.000000\n-3.189580 0.725289 -7.156586\nLi Mn Co O\n9 2 5 16\ndirect\n0.878192 0.054420 0.317480 Li\n0.870577 0.560047 0.812324 Li\n0.125177 0.939337 0.678591 Li\n0.133310 0.444666 0.192874 Li\n0.382571 0.816421 0.075222 Li\n0.376543 0.310957 0.561945 Li\n0.614546 0.689544 0.432236 Li\n0.619919 0.185450 0.932675 Li\n0.251803 0.873714 0.375563 Li\n0.003407 0.001522 0.003757 Mn\n0.001632 0.504319 0.498630 Mn\n0.248729 0.373620 0.873805 Co\n0.495986 0.748643 0.742091 Co\n0.499733 0.246885 0.252966 Co\n0.758891 0.633264 0.134667 Co\n0.744653 0.121169 0.618257 Co\n0.706604 0.901078 0.035921 O\n0.703490 0.398659 0.537757 O\n0.938917 0.764624 0.414190 O\n0.958753 0.275810 0.910760 O\n0.186365 0.637517 0.760192 O\n0.184490 0.145795 0.252574 O\n0.455772 0.519478 0.155235 O\n0.464285 0.023853 0.665753 O\n0.042399 0.225217 0.590277 O\n0.037421 0.723839 0.082437 O\n0.294259 0.096820 0.961529 O\n0.296165 0.585372 0.471854 O\n0.559287 0.989298 0.338969 O\n0.539987 0.478825 0.842534 O\n0.810335 0.862290 0.736771 O\n0.815804 0.367551 0.240165 O\n",
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]
}