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{
"id": "mp-777593",
"created_at": "2022-09-04T14:42:29.320770Z",
"structure_string": "Li32 Ti3 Cr13 O48\n1.0\n-5.047136 0.000000 0.000000\n-0.051173 -8.725826 0.000000\n1.672807 2.727508 19.237901\nLi Ti Cr O\n32 3 13 48\ndirect\n0.992212 0.170959 0.249480 Li\n0.875573 0.375438 0.375013 Li\n0.749247 0.251669 0.000288 Li\n0.741269 0.921104 0.000793 Li\n0.991082 0.169243 0.749968 Li\n0.761856 0.580167 0.500183 Li\n0.873186 0.374951 0.875946 Li\n0.741587 0.252811 0.499988 Li\n0.743184 0.919544 0.499370 Li\n0.625605 0.124462 0.124965 Li\n0.757311 0.578583 0.000043 Li\n0.509258 0.330136 0.249859 Li\n0.625442 0.125766 0.625037 Li\n0.502744 0.998061 0.249651 Li\n0.492584 0.670228 0.249858 Li\n0.515628 0.333990 0.750837 Li\n0.375581 0.874903 0.374509 Li\n0.500200 0.000118 0.750197 Li\n0.255035 0.749328 0.999737 Li\n0.485018 0.666159 0.749282 Li\n0.243694 0.420714 0.999684 Li\n0.374197 0.874587 0.874984 Li\n0.257408 0.078917 0.499807 Li\n0.250186 0.748929 0.499989 Li\n0.124858 0.625242 0.124981 Li\n0.243780 0.420458 0.500625 Li\n0.007903 0.830169 0.250274 Li\n0.255476 0.078239 0.000082 Li\n0.125331 0.624758 0.624642 Li\n0.993976 0.501167 0.250323 Li\n0.008772 0.830440 0.750240 Li\n0.999183 0.500473 0.749908 Li\n0.870485 0.711520 0.873619 Ti\n0.378123 0.538350 0.375391 Ti\n0.128231 0.288091 0.625110 Ti\n0.876173 0.711752 0.375050 Cr\n0.873931 0.046804 0.374576 Cr\n0.878530 0.047467 0.875812 Cr\n0.632370 0.789439 0.124678 Cr\n0.618619 0.459794 0.125115 Cr\n0.627200 0.797751 0.625423 Cr\n0.622808 0.461738 0.624638 Cr\n0.371925 0.202064 0.374159 Cr\n0.371319 0.538710 0.875094 Cr\n0.377928 0.203448 0.875960 Cr\n0.119002 0.959913 0.125340 Cr\n0.131014 0.289732 0.124684 Cr\n0.124024 0.953072 0.624749 Cr\n0.965676 0.101690 0.068624 O\n0.921057 0.784356 0.068862 O\n0.925977 0.427497 0.068473 O\n0.964298 0.103559 0.568789 O\n0.829015 0.966361 0.181434 O\n0.823564 0.322899 0.181721 O\n0.935990 0.788148 0.568965 O\n0.922543 0.429153 0.567776 O\n0.784345 0.648367 0.181402 O\n0.713773 0.859385 0.319195 O\n0.815402 0.960971 0.681274 O\n0.821625 0.323431 0.683050 O\n0.680467 0.535948 0.318347 O\n0.683038 0.173873 0.317028 O\n0.783647 0.645141 0.680362 O\n0.712620 0.860440 0.818477 O\n0.465889 0.601464 0.068821 O\n0.577063 0.717010 0.431149 O\n0.564526 0.075380 0.432064 O\n0.674960 0.533070 0.819124 O\n0.685493 0.174657 0.817861 O\n0.428070 0.925914 0.068148 O\n0.418122 0.283430 0.068778 O\n0.536211 0.389913 0.431335 O\n0.465748 0.607589 0.569338 O\n0.567719 0.712719 0.931268 O\n0.566629 0.075025 0.932996 O\n0.323615 0.824323 0.181607 O\n0.330721 0.466659 0.181239 O\n0.432687 0.923635 0.567141 O\n0.428921 0.284771 0.568336 O\n0.537450 0.388543 0.931346 O\n0.284082 0.147826 0.181190 O\n0.214387 0.354234 0.318702 O\n0.315400 0.824883 0.681968 O\n0.327875 0.466480 0.681172 O\n0.171663 0.679781 0.317599 O\n0.185801 0.038323 0.318493 O\n0.286670 0.139851 0.681647 O\n0.217138 0.359056 0.820148 O\n0.073520 0.572592 0.433278 O\n0.063772 0.209982 0.430992 O\n0.173991 0.678543 0.816200 O\n0.185374 0.040347 0.818884 O\n0.035148 0.893270 0.430104 O\n0.079794 0.570708 0.932632 O\n0.063933 0.211684 0.931368 O\n0.034539 0.895768 0.931355 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.5467492320719782,
"density_atomic": 0.11330836989040577,
"volume": 847.245442616933,
"volume_molar": 5.31482428511216,
"formula_full": "Li32 Ti3 Cr13 O48",
"formula_reduced": "Li32Ti3Cr13O48",
"formula_anonymous": "A3B13C32D48",
"energy": -675.57879782,
"energy_per_atom": -7.037279143958333,
"energy_above_hull": null,
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"band_gap": 0.9587,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.741000Z",
"spacegroup": 1
},
{
"id": "mp-1175654",
"created_at": "2022-09-04T14:45:06.456474Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.906511 -0.161210 1.417074\n2.320618 7.333798 -0.594637\n-0.323585 -0.176366 7.706338\nLi Mn Co O\n9 2 5 16\ndirect\n0.006062 0.129497 0.382296 Li\n0.993938 0.617704 0.870503 Li\n0.497917 0.993022 0.501084 Li\n0.502083 0.498916 0.006978 Li\n0.011155 0.866242 0.613644 Li\n0.988845 0.386356 0.133758 Li\n0.510716 0.749687 0.740689 Li\n0.489284 0.259311 0.250313 Li\n0.500000 0.625843 0.374157 Li\n0.000000 0.000051 0.999949 Mn\n0.500000 0.871560 0.128440 Mn\n0.000000 0.504057 0.495943 Co\n0.500000 0.380340 0.619660 Co\n0.000000 0.747830 0.252170 Co\n0.000000 0.250096 0.749904 Co\n0.500000 0.123382 0.876618 Co\n0.750414 0.981540 0.235459 O\n0.764220 0.491757 0.732735 O\n0.244568 0.870557 0.352543 O\n0.270344 0.356526 0.866321 O\n0.783220 0.733757 0.486093 O\n0.773396 0.243127 0.997768 O\n0.232991 0.605984 0.614940 O\n0.282771 0.113722 0.115003 O\n0.235780 0.267265 0.508243 O\n0.249586 0.764541 0.018460 O\n0.729656 0.133679 0.643474 O\n0.755432 0.647457 0.129443 O\n0.226604 0.002232 0.756873 O\n0.216780 0.513907 0.266243 O\n0.717229 0.884997 0.886278 O\n0.767009 0.385060 0.394016 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
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"density": 4.251013236124959,
"density_atomic": 0.11330632682207138,
"volume": 282.4202398710766,
"volume_molar": 5.314920118676836,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.98117001,
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"updated_at": "2021-11-28T01:36:46.075000Z",
"spacegroup": 5
},
{
"id": "mp-1174935",
"created_at": "2022-09-04T14:41:06.259372Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.077811 0.000000 0.000000\n1.603618 5.631250 0.000000\n1.628263 0.949548 7.407715\nLi Mn Co O\n7 2 3 12\ndirect\n0.501151 0.828999 0.165645 Li\n0.503965 0.342006 0.162628 Li\n0.494030 0.507035 0.498644 Li\n0.499309 0.998950 0.497538 Li\n0.502240 0.164238 0.837663 Li\n0.500314 0.659683 0.839763 Li\n0.998684 0.501887 0.999447 Li\n0.001192 0.997033 0.998079 Mn\n0.001096 0.824698 0.668917 Mn\n0.992740 0.663214 0.326056 Co\n0.006986 0.174102 0.324558 Co\n0.001263 0.332980 0.667583 Co\n0.225415 0.157750 0.091043 O\n0.231220 0.690351 0.084687 O\n0.219240 0.835339 0.426403 O\n0.225352 0.340979 0.428515 O\n0.220256 0.511648 0.738429 O\n0.233784 0.980096 0.760782 O\n0.760803 0.502439 0.263254 O\n0.766115 0.002676 0.234149 O\n0.791597 0.150233 0.584084 O\n0.761427 0.682842 0.587421 O\n0.778202 0.841380 0.907644 O\n0.783617 0.309443 0.907068 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.133372921473631,
"density_atomic": 0.1133041027837461,
"volume": 211.81933760868975,
"volume_molar": 5.315024444872881,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -158.05943638,
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"updated_at": "2021-11-28T01:35:13.096000Z",
"spacegroup": 1
},
{
"id": "mp-1198606",
"created_at": "2022-09-04T14:44:17.169995Z",
"structure_string": "Mg8 P4 H28 O32\n1.0\n4.787420 0.000000 0.000000\n0.000000 13.022260 0.000000\n-2.726722 0.000000 10.193019\nMg P H O\n8 4 28 32\ndirect\n0.953891 0.987316 0.345541 Mg\n0.046109 0.487316 0.154459 Mg\n0.046109 0.012684 0.654459 Mg\n0.953891 0.512684 0.845541 Mg\n0.066402 0.711289 0.002865 Mg\n0.933598 0.211289 0.497135 Mg\n0.933598 0.288711 0.997135 Mg\n0.066402 0.788711 0.502865 Mg\n0.406991 0.819864 0.279057 P\n0.593009 0.319864 0.220943 P\n0.593009 0.180136 0.720943 P\n0.406991 0.680136 0.779057 P\n0.567116 0.063631 0.467529 H\n0.432884 0.563631 0.032471 H\n0.432884 0.936369 0.532471 H\n0.567116 0.436369 0.967529 H\n0.313635 0.182651 0.338290 H\n0.686365 0.682651 0.161710 H\n0.686365 0.817349 0.661710 H\n0.313635 0.317349 0.838290 H\n0.987626 0.180619 0.256960 H\n0.012374 0.680619 0.243040 H\n0.012374 0.819381 0.743040 H\n0.987626 0.319381 0.756960 H\n0.450531 0.004534 0.183007 H\n0.549469 0.504534 0.316993 H\n0.549469 0.995466 0.816993 H\n0.450531 0.495466 0.683007 H\n0.625772 0.101110 0.149241 H\n0.374228 0.601110 0.350759 H\n0.374228 0.898890 0.850759 H\n0.625772 0.398890 0.649241 H\n0.957601 0.886081 0.088527 H\n0.042399 0.386081 0.411473 H\n0.042399 0.113919 0.911473 H\n0.957601 0.613919 0.588527 H\n0.662106 0.828908 0.036500 H\n0.337894 0.328908 0.463500 H\n0.337894 0.171092 0.963500 H\n0.662106 0.671092 0.536500 H\n0.422499 0.764832 0.149586 O\n0.577501 0.264832 0.350414 O\n0.577501 0.235168 0.850414 O\n0.422499 0.735168 0.649586 O\n0.265822 0.743486 0.358898 O\n0.734178 0.243486 0.141102 O\n0.734178 0.256514 0.641102 O\n0.265822 0.756514 0.858898 O\n0.712750 0.851452 0.360770 O\n0.287250 0.351452 0.139230 O\n0.287250 0.148548 0.639230 O\n0.712750 0.648548 0.860770 O\n0.214345 0.917752 0.240615 O\n0.785655 0.417752 0.259385 O\n0.785655 0.082248 0.759385 O\n0.214345 0.582248 0.740615 O\n0.775251 0.063669 0.480968 O\n0.224749 0.563669 0.019032 O\n0.224749 0.936331 0.519032 O\n0.775251 0.436331 0.980968 O\n0.123085 0.147335 0.335433 O\n0.876915 0.647335 0.164567 O\n0.876915 0.852665 0.664567 O\n0.123085 0.352665 0.835433 O\n0.643683 0.028764 0.178045 O\n0.356317 0.528764 0.321955 O\n0.356317 0.971236 0.821955 O\n0.643683 0.471236 0.678045 O\n0.842412 0.845696 0.012601 O\n0.157588 0.345696 0.487399 O\n0.157588 0.154304 0.987399 O\n0.842412 0.654304 0.512601 O\n",
"nsites": 72,
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"H",
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],
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"volume": 635.4636686075869,
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"formula_full": "Mg8 P4 H28 O32",
"formula_reduced": "Mg2PH7O8",
"formula_anonymous": "AB2C7D8",
"energy": -433.1908617300001,
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"updated_at": "2021-11-28T01:36:41.712000Z",
"spacegroup": 14
},
{
"id": "mp-1222628",
"created_at": "2022-09-04T14:48:26.516511Z",
"structure_string": "Li5 Al1 Co4 O10\n1.0\n24.192798 -1.451743 0.000000\n24.192798 1.451743 0.000000\n24.105683 0.000000 2.512982\nLi Al Co O\n5 1 4 10\ndirect\n0.399990 0.399990 0.399990 Li\n0.600010 0.600010 0.600010 Li\n0.000000 0.000000 0.000000 Li\n0.800448 0.800448 0.800448 Li\n0.199552 0.199552 0.199552 Li\n0.500000 0.500000 0.500000 Al\n0.899921 0.899921 0.899921 Co\n0.300012 0.300012 0.300012 Co\n0.699988 0.699988 0.699988 Co\n0.100079 0.100079 0.100079 Co\n0.750935 0.750935 0.750935 O\n0.951329 0.951329 0.951329 O\n0.351203 0.351203 0.351203 O\n0.152603 0.152603 0.152603 O\n0.550855 0.550855 0.550855 O\n0.449145 0.449145 0.449145 O\n0.648797 0.648797 0.648797 O\n0.048671 0.048671 0.048671 O\n0.847397 0.847397 0.847397 O\n0.249065 0.249065 0.249065 O\n",
"nsites": 20,
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"elements": [
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"Al",
"Co",
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],
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"formula_full": "Li5 Al1 Co4 O10",
"formula_reduced": "Li5Al(Co2O5)2",
"formula_anonymous": "AB4C5D10",
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"updated_at": "2021-11-28T01:39:36.220000Z",
"spacegroup": 166
},
{
"id": "mp-1175424",
"created_at": "2022-09-04T14:43:19.224678Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.925176 0.000000 0.000000\n-1.644405 -6.228745 0.000000\n-1.878879 0.327257 -7.652692\nLi Mn Co O\n9 2 5 16\ndirect\n0.872785 0.869057 0.125519 Li\n0.500000 0.500000 0.000000 Li\n0.752743 0.742787 0.757004 Li\n0.370342 0.372429 0.630495 Li\n0.629658 0.627571 0.369505 Li\n0.247257 0.257213 0.242996 Li\n0.127215 0.130943 0.874481 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.754034 0.250532 0.246752 Mn\n0.245966 0.749468 0.753248 Mn\n0.375914 0.871545 0.125753 Co\n0.624086 0.128455 0.874247 Co\n0.871014 0.376875 0.632631 Co\n0.500000 0.000000 0.500000 Co\n0.128986 0.623125 0.367369 Co\n0.676699 0.948700 0.305883 O\n0.317058 0.584805 0.187804 O\n0.553810 0.823280 0.921617 O\n0.177405 0.447161 0.797523 O\n0.409362 0.701850 0.566953 O\n0.055486 0.323383 0.420765 O\n0.903674 0.187053 0.069333 O\n0.800008 0.074241 0.671954 O\n0.096326 0.812947 0.930667 O\n0.682942 0.415195 0.812196 O\n0.944514 0.676617 0.579235 O\n0.590638 0.298150 0.433047 O\n0.822595 0.552839 0.202477 O\n0.446190 0.176720 0.078383 O\n0.323301 0.051300 0.694117 O\n0.199992 0.925759 0.328046 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
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"density": 4.250815285987988,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -209.08849339,
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"spacegroup": 2
},
{
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{
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