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{
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{
"id": "mp-776565",
"created_at": "2022-09-04T14:40:00.683923Z",
"structure_string": "Li4 Fe2 O4 F2\n1.0\n4.529079 2.578572 0.000000\n-4.529079 2.578572 0.000000\n0.000000 1.613774 4.886702\nLi Fe O F\n4 2 4 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.326654 0.673346 0.000000 Li\n0.673346 0.326654 0.000000 Li\n0.189398 0.810602 0.500000 Fe\n0.810602 0.189398 0.500000 Fe\n0.413816 0.070285 0.732663 O\n0.929715 0.586184 0.267337 O\n0.586184 0.929715 0.267337 O\n0.070285 0.413816 0.732663 O\n0.762154 0.762154 0.745782 F\n0.237846 0.237846 0.254218 F\n",
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"volume": 114.13924880961558,
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"formula_full": "Li4 Fe2 O4 F2",
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{
"id": "mp-754676",
"created_at": "2022-09-04T14:42:49.475141Z",
"structure_string": "Li2 Mn2 F6\n1.0\n2.601233 -4.505467 0.000000\n2.601233 4.505467 0.000000\n0.000000 0.000000 4.861054\nLi Mn F\n2 2 6\ndirect\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.311097 0.000000 0.500000 F\n0.000000 0.311097 0.500000 F\n0.311097 0.311097 0.000000 F\n0.688903 0.688903 0.500000 F\n0.000000 0.688903 0.000000 F\n0.688903 0.000000 0.000000 F\n",
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"volume": 113.94086423866416,
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"formula_full": "Li2 Mn2 F6",
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"updated_at": "2021-11-28T01:35:48.209000Z",
"spacegroup": 182
},
{
"id": "mp-770552",
"created_at": "2022-09-04T14:46:56.832016Z",
"structure_string": "Li4 Ti2 Cr3 Ni3 O16\n1.0\n2.900905 5.116207 0.000000\n-2.900905 5.116207 0.000000\n0.000000 0.364306 9.445656\nLi Ti Cr Ni O\n4 2 3 3 16\ndirect\n0.660597 0.660597 0.108203 Li\n0.997741 0.997741 0.007202 Li\n0.997101 0.997101 0.504800 Li\n0.336646 0.336646 0.603967 Li\n0.663056 0.663056 0.499826 Ti\n0.332030 0.332030 0.001877 Ti\n0.346532 0.836073 0.780419 Cr\n0.836073 0.346532 0.780419 Cr\n0.170816 0.170816 0.278537 Cr\n0.829603 0.829603 0.791063 Ni\n0.167168 0.657116 0.288059 Ni\n0.657116 0.167168 0.288059 Ni\n0.337258 0.845022 0.404456 O\n0.520535 0.520535 0.657924 O\n0.648779 0.648779 0.896615 O\n0.007570 0.007570 0.696064 O\n0.000247 0.000247 0.196096 O\n0.845022 0.337258 0.404456 O\n0.509762 0.961614 0.658215 O\n0.961614 0.509762 0.658215 O\n0.168711 0.168711 0.899999 O\n0.836348 0.836348 0.404335 O\n0.032316 0.467947 0.156502 O\n0.467947 0.032316 0.156502 O\n0.327744 0.327744 0.389192 O\n0.177162 0.664120 0.908207 O\n0.473967 0.473967 0.166963 O\n0.664120 0.177162 0.908207 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.214198585630283,
"density_atomic": 0.09986522768548865,
"volume": 280.3778717471313,
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"formula_full": "Li4 Ti2 Cr3 Ni3 O16",
"formula_reduced": "Li4Ti2Cr3Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -209.62912557,
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"updated_at": "2021-11-28T01:37:43.118000Z",
"spacegroup": 8
},
{
"id": "mp-766139",
"created_at": "2022-09-04T14:47:55.746783Z",
"structure_string": "Li4 V4 F14\n1.0\n5.467062 0.000000 0.000000\n0.576458 6.883577 0.000000\n2.098481 2.679160 7.868099\nLi V F\n4 4 14\ndirect\n0.333384 0.763489 0.896106 Li\n0.866769 0.979374 0.745652 Li\n0.133231 0.020626 0.254348 Li\n0.666616 0.236511 0.103894 Li\n0.293832 0.274439 0.821077 V\n0.819583 0.516231 0.672224 V\n0.180417 0.483769 0.327776 V\n0.706168 0.725561 0.178923 V\n0.633976 0.820637 0.941787 F\n0.909391 0.386288 0.891145 F\n0.459996 0.569723 0.773884 F\n0.929662 0.784342 0.626774 F\n0.680770 0.243226 0.703758 F\n0.162437 0.007258 0.813646 F\n0.183666 0.423055 0.576568 F\n0.816334 0.576945 0.423432 F\n0.837563 0.992742 0.186354 F\n0.319230 0.756774 0.296242 F\n0.070338 0.215658 0.373226 F\n0.540004 0.430277 0.226116 F\n0.090609 0.613712 0.108855 F\n0.366024 0.179363 0.058213 F\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.07429929469628654,
"volume": 296.09971521169166,
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"formula_full": "Li4 V4 F14",
"formula_reduced": "Li2V2F7",
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"energy": -139.08182257,
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"updated_at": "2021-11-28T01:38:22.268000Z",
"spacegroup": 2
},
{
"id": "mp-1217938",
"created_at": "2022-09-04T14:44:42.876039Z",
"structure_string": "Ta2 Mn2 N2 O4\n1.0\n2.634423 4.530825 0.000000\n-2.634423 4.530825 0.000000\n0.000000 2.995032 4.790911\nTa Mn N O\n2 2 2 4\ndirect\n0.497462 0.996237 0.509375 Ta\n0.996237 0.497462 0.009375 Ta\n0.229033 0.688240 0.386780 Mn\n0.688240 0.229033 0.886780 Mn\n0.385509 0.632883 0.692356 N\n0.632883 0.385509 0.192356 N\n0.767932 0.898599 0.711640 O\n0.124229 0.278217 0.702339 O\n0.278217 0.124229 0.202339 O\n0.898599 0.767932 0.211640 O\n",
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"elements": [
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],
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"density": 8.185591394014399,
"density_atomic": 0.08743576289281337,
"volume": 114.36967745405163,
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"formula_full": "Ta2 Mn2 N2 O4",
"formula_reduced": "TaMnNO2",
"formula_anonymous": "ABCD2",
"energy": -98.87519814,
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"updated_at": "2021-11-28T01:36:43.426000Z",
"spacegroup": 9
},
{
"id": "mp-863437",
"created_at": "2022-09-04T14:45:07.969343Z",
"structure_string": "Li9 V5 Si10 O32\n1.0\n5.651567 5.746294 0.000000\n-5.651567 5.746294 0.000000\n0.000000 0.249126 8.107035\nLi V Si O\n9 5 10 32\ndirect\n0.493292 0.746405 0.633610 Li\n0.253595 0.506708 0.366390 Li\n0.753912 0.003885 0.376659 Li\n0.498145 0.255239 0.117200 Li\n0.006638 0.741920 0.122280 Li\n0.375490 0.624510 0.000000 Li\n0.258080 0.993362 0.877720 Li\n0.744761 0.501855 0.882800 Li\n0.996115 0.246088 0.623341 Li\n0.865860 0.628053 0.510182 V\n0.128101 0.871899 0.500000 V\n0.371947 0.134140 0.489818 V\n0.870436 0.376451 0.247682 V\n0.623549 0.129564 0.752318 V\n0.611521 0.388479 0.500000 Si\n0.615437 0.631019 0.249200 Si\n0.380271 0.877418 0.236815 Si\n0.132825 0.119039 0.232943 Si\n0.630369 0.868338 0.008825 Si\n0.883939 0.116061 0.000000 Si\n0.131662 0.369631 0.991175 Si\n0.880961 0.867175 0.767057 Si\n0.122582 0.619729 0.763185 Si\n0.368981 0.384563 0.750800 Si\n0.878738 0.874429 0.546447 O\n0.387570 0.380715 0.521180 O\n0.619402 0.164525 0.505766 O\n0.373616 0.889872 0.463809 O\n0.110128 0.626384 0.536191 O\n0.835475 0.380598 0.494234 O\n0.619285 0.612430 0.478820 O\n0.125571 0.121262 0.453553 O\n0.842455 0.620004 0.259298 O\n0.355503 0.105517 0.238150 O\n0.154726 0.892891 0.239596 O\n0.906343 0.118598 0.222146 O\n0.612578 0.406017 0.272998 O\n0.397323 0.660689 0.249100 O\n0.615023 0.865488 0.237265 O\n0.129086 0.345985 0.212084 O\n0.633728 0.651241 0.033116 O\n0.112303 0.132353 0.007177 O\n0.896243 0.338827 0.996855 O\n0.114005 0.585122 0.979856 O\n0.414878 0.885995 0.020144 O\n0.661173 0.103757 0.003145 O\n0.867647 0.887697 0.992823 O\n0.348759 0.366272 0.966884 O\n0.654015 0.870914 0.787916 O\n0.134512 0.384977 0.762735 O\n0.339311 0.602677 0.750900 O\n0.593983 0.387422 0.727002 O\n0.881402 0.093657 0.777854 O\n0.107109 0.845274 0.760404 O\n0.894483 0.644497 0.761850 O\n0.379996 0.157545 0.740702 O\n",
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"elements": [
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],
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"volume": 526.5610929988934,
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"formula_full": "Li9 V5 Si10 O32",
"formula_reduced": "Li9V5(Si5O16)2",
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"energy": -433.53000191,
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{
"id": "mp-1175713",
"created_at": "2022-09-04T14:43:55.723557Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.828364 0.000000 0.000000\n1.457137 6.456512 0.000000\n1.432862 0.200748 7.669587\nLi Mn Co O\n9 2 5 16\ndirect\n0.563204 0.623368 0.127263 Li\n0.688810 0.867102 0.384586 Li\n0.436796 0.376632 0.872737 Li\n0.311190 0.132898 0.615414 Li\n0.184744 0.863524 0.384727 Li\n0.062895 0.620362 0.135440 Li\n0.937105 0.379638 0.864560 Li\n0.815256 0.136476 0.615273 Li\n0.000000 0.500000 0.500000 Li\n0.749877 0.999238 0.001030 Mn\n0.250123 0.000762 0.998970 Mn\n0.874374 0.264123 0.260346 Co\n0.125626 0.735877 0.739654 Co\n0.365221 0.257796 0.262027 Co\n0.500000 0.500000 0.500000 Co\n0.634779 0.742204 0.737973 Co\n0.473270 0.945563 0.163471 O\n0.595176 0.194809 0.433968 O\n0.341444 0.715257 0.925661 O\n0.220594 0.451582 0.689593 O\n0.104762 0.178884 0.418514 O\n0.973268 0.946019 0.164845 O\n0.838561 0.710458 0.932112 O\n0.702544 0.450708 0.684737 O\n0.658556 0.284743 0.074339 O\n0.779406 0.548418 0.310407 O\n0.526730 0.054437 0.836529 O\n0.404824 0.805191 0.566032 O\n0.297456 0.549292 0.315263 O\n0.161439 0.289542 0.067888 O\n0.026732 0.053981 0.835155 O\n0.895238 0.821116 0.581486 O\n",
"nsites": 32,
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"density": 4.159792494283424,
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"volume": 288.6134775932726,
"volume_molar": 5.431471835311855,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.13277702,
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"updated_at": "2021-11-28T01:36:23.374000Z",
"spacegroup": 2
},
{
"id": "mp-1174953",
"created_at": "2022-09-04T14:45:55.801763Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-5.858875 0.000000 0.000000\n-0.212340 -5.903571 0.000000\n1.612714 1.462837 6.059133\nLi Mn Co O\n7 2 3 12\ndirect\n0.165463 0.164226 0.659448 Li\n0.830337 0.335391 0.346425 Li\n0.504677 0.495458 0.994070 Li\n0.165534 0.665362 0.661091 Li\n0.828335 0.842415 0.349718 Li\n0.498987 0.999736 0.991054 Li\n0.665969 0.167322 0.665205 Li\n0.993025 0.998200 0.000863 Mn\n0.996069 0.496413 0.994733 Mn\n0.342103 0.335786 0.334233 Co\n0.665483 0.667210 0.664866 Co\n0.339012 0.838428 0.340303 Co\n0.904633 0.904819 0.686531 O\n0.539187 0.068827 0.323663 O\n0.246881 0.267966 0.011125 O\n0.912814 0.432284 0.682337 O\n0.582272 0.610392 0.350199 O\n0.232007 0.742875 0.017472 O\n0.431489 0.427328 0.639584 O\n0.116637 0.590152 0.319423 O\n0.750998 0.723891 0.986656 O\n0.421613 0.896777 0.643787 O\n0.085994 0.063494 0.325521 O\n0.780483 0.265247 0.011693 O\n",
"nsites": 24,
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"O"
],
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"volume": 209.57501628560908,
"volume_molar": 5.2587093660467925,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.80784295,
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"spacegroup": 1
},
{
"id": "mp-1175677",
"created_at": "2022-09-04T14:41:35.004879Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.157562 0.000000 0.000000\n-1.676373 -5.589178 0.000000\n-1.609883 0.425413 -10.054023\nLi Mn Co O\n9 2 5 16\ndirect\n0.495047 0.876154 0.135076 Li\n0.512603 0.129963 0.381817 Li\n0.491956 0.372118 0.617753 Li\n0.511098 0.625351 0.868364 Li\n0.488902 0.374649 0.131636 Li\n0.508044 0.627882 0.382247 Li\n0.487397 0.870037 0.618183 Li\n0.504953 0.123846 0.864924 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.012579 0.256189 0.265266 Co\n0.987421 0.743811 0.734734 Co\n0.993841 0.743288 0.260290 Co\n0.000000 0.000000 0.500000 Co\n0.006159 0.256712 0.739710 Co\n0.778679 0.694471 0.053626 O\n0.760047 0.943359 0.312814 O\n0.773641 0.174214 0.565736 O\n0.777590 0.442412 0.824801 O\n0.785035 0.194410 0.059130 O\n0.760568 0.448200 0.299946 O\n0.760132 0.688961 0.573992 O\n0.787092 0.953183 0.823588 O\n0.212908 0.046817 0.176412 O\n0.239868 0.311039 0.426008 O\n0.239432 0.551800 0.700054 O\n0.214965 0.805590 0.940870 O\n0.222410 0.557588 0.175199 O\n0.226359 0.825786 0.434264 O\n0.239953 0.056641 0.687186 O\n0.221321 0.305529 0.946374 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 4.142437856743697,
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"volume": 289.8226163820555,
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"formula_full": "Li9 Mn2 Co5 O16",
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"formula_anonymous": "A2B5C9D16",
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},
{
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"structure_string": "Li8 Fe2 Te2 W4 O24\n1.0\n-0.010310 2.929925 -4.279217\n0.593274 6.208872 4.296148\n11.028312 -0.037241 0.000834\nLi Fe Te W O\n8 2 2 4 24\ndirect\n0.007191 0.266213 0.291755 Li\n0.009447 0.272748 0.796871 Li\n0.498416 0.802135 0.532218 Li\n0.493995 0.809913 0.025432 Li\n0.990159 0.812181 0.298458 Li\n0.000278 0.801858 0.794247 Li\n0.504715 0.219947 0.981459 Li\n0.504273 0.213773 0.477167 Li\n0.000981 0.999926 0.008376 Fe\n0.002558 0.002107 0.507212 Fe\n0.498214 0.502628 0.749927 Te\n0.479220 0.516782 0.253730 Te\n0.995127 0.503648 0.503724 W\n0.506793 0.004277 0.749260 W\n0.508996 0.006297 0.251301 W\n0.982299 0.504689 0.003222 W\n0.299935 0.426514 0.407886 O\n0.306006 0.424314 0.894747 O\n0.125247 0.736891 0.504894 O\n0.126188 0.735654 0.985748 O\n0.328848 0.047705 0.596359 O\n0.322768 0.049397 0.096786 O\n0.196762 0.430052 0.656479 O\n0.142374 0.436951 0.155081 O\n0.802659 0.939092 0.657910 O\n0.791543 0.922033 0.154589 O\n0.374999 0.745287 0.744335 O\n0.346861 0.755744 0.253554 O\n0.628050 0.254730 0.748590 O\n0.645345 0.233073 0.254370 O\n0.205778 0.047619 0.840584 O\n0.206886 0.055668 0.345706 O\n0.820392 0.556768 0.828804 O\n0.825161 0.573189 0.354326 O\n0.697338 0.943878 0.896376 O\n0.698026 0.933518 0.400280 O\n0.888615 0.257843 0.985719 O\n0.884377 0.260304 0.498023 O\n0.673379 0.575036 0.061905 O\n0.679802 0.562017 0.594988 O\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-5.870975 0.000000 0.000000\n2.812997 5.883166 0.000000\n-0.005091 -0.117940 -8.245268\nLi Mn Co O\n9 2 5 16\ndirect\n0.244290 0.493541 0.000666 Li\n0.890048 0.254386 0.743980 Li\n0.615452 0.746881 0.258409 Li\n0.996337 0.998798 0.497742 Li\n0.368639 0.258045 0.744130 Li\n0.748833 0.499507 0.004848 Li\n0.132656 0.745036 0.259353 Li\n0.506209 0.009061 0.498528 Li\n0.253646 0.501273 0.499021 Li\n0.001208 0.001505 0.997115 Mn\n0.126624 0.745025 0.746008 Mn\n0.615788 0.738922 0.743930 Co\n0.874779 0.250438 0.254476 Co\n0.498455 0.000220 0.003043 Co\n0.751769 0.500028 0.501472 Co\n0.375391 0.259124 0.254751 Co\n0.878234 0.235246 0.007668 O\n0.476251 0.961917 0.744090 O\n0.248405 0.482846 0.247996 O\n0.639831 0.734986 0.516332 O\n0.010190 0.992062 0.760921 O\n0.349687 0.231667 0.000731 O\n0.747094 0.495063 0.267627 O\n0.096291 0.733332 0.514239 O\n0.650598 0.767406 0.980817 O\n0.240254 0.516009 0.753233 O\n0.000208 0.004218 0.234340 O\n0.416948 0.279185 0.497992 O\n0.764987 0.520265 0.738401 O\n0.112487 0.760150 0.984841 O\n0.498685 0.014787 0.252675 O\n0.869725 0.269072 0.490626 O\n",
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.215626877317131,
"density_atomic": 0.11236314031254697,
"volume": 284.79090127767404,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:36:11.049000Z",
"spacegroup": 1
},
{
"id": "mp-755275",
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"structure_string": "Li2 Fe2 Ni2 O8\n1.0\n-2.831516 2.871914 4.364807\n2.831516 -2.871914 4.364807\n2.831516 2.871914 -4.364807\nLi Fe Ni O\n2 2 2 8\ndirect\n0.118236 0.868236 0.250000 Li\n0.881764 0.131764 0.750000 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.255259 0.278070 0.522811 O\n0.265483 0.736319 0.529164 O\n0.707155 0.736319 0.970836 O\n0.255259 0.732448 0.977189 O\n0.744741 0.267552 0.022811 O\n0.734517 0.263681 0.470836 O\n0.292845 0.263681 0.029164 O\n0.744741 0.721930 0.477189 O\n",
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],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.338640527222819,
"density_atomic": 0.09860809038157815,
"volume": 141.9761801067741,
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"formula_full": "Li2 Fe2 Ni2 O8",
"formula_reduced": "LiFeNiO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:37:50.844000Z",
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]
}