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{
"id": "mp-756411",
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"structure_string": "Li24 Ni4 O16\n1.0\n-0.000518 -6.524212 4.668905\n6.677494 0.000509 -4.667758\n0.001293 6.523368 4.667743\nLi Ni O\n24 4 16\ndirect\n0.349503 0.249992 0.599512 Li\n0.849524 0.250060 0.099489 Li\n0.150481 0.749992 0.900523 Li\n0.650466 0.750006 0.400519 Li\n0.099633 0.250097 0.349659 Li\n0.599607 0.249963 0.849551 Li\n0.400380 0.750051 0.150451 Li\n0.900323 0.749941 0.650365 Li\n0.123685 0.032072 0.655907 Li\n0.623653 0.032044 0.155894 Li\n0.905162 0.031169 0.873933 Li\n0.405260 0.031213 0.374022 Li\n0.342821 0.468881 0.874043 Li\n0.842801 0.468834 0.374052 Li\n0.123798 0.468005 0.091690 Li\n0.623822 0.467959 0.591638 Li\n0.375818 0.530920 0.406937 Li\n0.875872 0.530805 0.906847 Li\n0.158636 0.532421 0.626107 Li\n0.658474 0.532231 0.126108 Li\n0.593814 0.967765 0.626250 Li\n0.093843 0.967769 0.126305 Li\n0.376020 0.969073 0.844905 Li\n0.875991 0.969075 0.344956 Li\n0.368212 0.250014 0.118203 Ni\n0.632155 0.749985 0.882231 Ni\n0.868400 0.250038 0.618162 Ni\n0.131686 0.750048 0.381839 Ni\n0.363555 0.017248 0.613901 O\n0.863568 0.017283 0.113959 O\n0.597017 0.483307 0.846429 O\n0.097039 0.483495 0.346560 O\n0.903505 0.516547 0.652962 O\n0.403412 0.516546 0.152933 O\n0.136067 0.982750 0.886411 O\n0.636146 0.982816 0.386483 O\n0.350483 0.249138 0.360841 O\n0.850549 0.249195 0.860593 O\n0.111809 0.250751 0.601626 O\n0.611781 0.250795 0.101632 O\n0.148203 0.748953 0.138319 O\n0.648284 0.748738 0.638288 O\n0.389447 0.751222 0.899713 O\n0.889288 0.751148 0.399612 O\n",
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{
"id": "mp-1174371",
"created_at": "2022-09-04T14:47:08.596340Z",
"structure_string": "Li8 Co6 O14\n1.0\n1.474038 9.727493 0.000000\n-1.474038 9.727493 0.000000\n0.000000 4.325497 8.726763\nLi Co O\n8 6 14\ndirect\n0.430624 0.430624 0.780171 Li\n0.140508 0.140508 0.928213 Li\n0.859492 0.859492 0.071787 Li\n0.569376 0.569376 0.219829 Li\n0.289859 0.289859 0.351796 Li\n0.000000 0.000000 0.500000 Li\n0.710141 0.710141 0.648204 Li\n0.500000 0.500000 0.000000 Li\n0.068459 0.068459 0.726004 Co\n0.931541 0.931541 0.273996 Co\n0.787139 0.787139 0.855411 Co\n0.212861 0.212861 0.144589 Co\n0.640307 0.640307 0.432194 Co\n0.359693 0.359693 0.567806 Co\n0.541044 0.541044 0.607324 O\n0.256152 0.256152 0.744223 O\n0.975620 0.975620 0.871270 O\n0.681641 0.681641 0.038741 O\n0.396455 0.396455 0.184017 O\n0.109933 0.109933 0.328361 O\n0.832540 0.832540 0.450919 O\n0.318359 0.318359 0.961259 O\n0.024380 0.024380 0.128730 O\n0.743848 0.743848 0.255777 O\n0.458956 0.458956 0.392676 O\n0.167460 0.167460 0.549081 O\n0.890067 0.890067 0.671639 O\n0.603545 0.603545 0.815983 O\n",
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"elements": [
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"chemical_system": "Co-Li-O",
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"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy": -174.13045683,
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"spacegroup": 12
},
{
"id": "mp-1235200",
"created_at": "2022-09-04T14:47:08.613701Z",
"structure_string": "Li1 Sm2 Cr2 O8\n1.0\n5.950507 -0.029630 -1.687210\n-3.391252 4.889666 -1.687210\n0.008609 0.016349 6.114069\nLi Sm Cr O\n1 2 2 8\ndirect\n0.105476 0.894524 0.750000 Li\n0.389711 0.610289 0.750000 Sm\n0.622713 0.377289 0.250001 Sm\n0.862633 0.137369 0.750000 Cr\n0.126477 0.873523 0.250000 Cr\n0.314920 0.238594 0.429848 O\n0.866915 0.293978 0.561747 O\n0.214073 0.277572 0.916211 O\n0.288076 0.866266 0.042497 O\n0.133735 0.711924 0.457502 O\n0.722428 0.785928 0.583790 O\n0.761406 0.685080 0.070151 O\n0.706022 0.133085 0.938254 O\n",
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"elements": [
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"density": 5.045373905088894,
"density_atomic": 0.07319420832139802,
"volume": 177.6096811228096,
"volume_molar": 8.227619231232879,
"formula_full": "Li1 Sm2 Cr2 O8",
"formula_reduced": "LiSm2Cr2O8",
"formula_anonymous": "AB2C2D8",
"energy": -105.79548341,
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{
"id": "mp-1518780",
"created_at": "2022-09-04T14:47:08.617745Z",
"structure_string": "Ba1 Na1 Pr1 Mn1 O6\n1.0\n0.000000 -4.241820 -4.241820\n4.241820 0.000000 -4.241820\n4.241820 -4.241820 0.000000\nBa Na Pr Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Mn\n0.775011 0.224989 0.224989 O\n0.224989 0.775011 0.775011 O\n0.775011 0.224989 0.775011 O\n0.224989 0.775011 0.224989 O\n0.775011 0.775011 0.224989 O\n0.224989 0.224989 0.775011 O\n",
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"elements": [
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],
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"density": 4.918735220502263,
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"volume": 152.6464476715131,
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"formula_full": "Ba1 Na1 Pr1 Mn1 O6",
"formula_reduced": "BaNaPrMnO6",
"formula_anonymous": "ABCDE6",
"energy": -69.59654881,
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},
{
"id": "mp-767625",
"created_at": "2022-09-04T14:47:08.457219Z",
"structure_string": "Li4 V4 F16\n1.0\n6.311556 0.000000 0.000000\n0.000000 5.289758 0.000000\n0.000000 3.554132 9.920249\nLi V F\n4 4 16\ndirect\n0.608798 0.893798 0.919685 Li\n0.108798 0.106202 0.580315 Li\n0.891202 0.893798 0.419685 Li\n0.391202 0.106202 0.080315 Li\n0.146952 0.505788 0.251259 V\n0.646952 0.494212 0.248741 V\n0.353048 0.505788 0.751259 V\n0.853048 0.494212 0.748741 V\n0.374854 0.150625 0.889432 F\n0.889763 0.595582 0.353807 F\n0.407879 0.550894 0.355004 F\n0.829831 0.122773 0.840385 F\n0.329831 0.877227 0.659615 F\n0.907879 0.449106 0.144996 F\n0.389763 0.404418 0.146193 F\n0.874854 0.849375 0.610568 F\n0.125146 0.150625 0.389432 F\n0.610237 0.595582 0.853807 F\n0.092121 0.550894 0.855004 F\n0.670169 0.122773 0.340385 F\n0.170169 0.877227 0.159615 F\n0.592121 0.449106 0.644996 F\n0.110237 0.404418 0.646193 F\n0.625146 0.849375 0.110568 F\n",
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"formula_full": "Li4 V4 F16",
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},
{
"id": "mp-15799",
"created_at": "2022-09-04T14:47:08.459335Z",
"structure_string": "Nb4 N4\n1.0\n1.495374 -2.590064 0.000000\n1.495374 2.590064 0.000000\n0.000000 0.000000 11.461405\nNb N\n4 4\ndirect\n0.333333 0.666667 0.377151 Nb\n0.666667 0.333333 0.622849 Nb\n0.666667 0.333333 0.877151 Nb\n0.333333 0.666667 0.122849 Nb\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n",
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"formula_full": "Nb4 N4",
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"spacegroup": 194
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{
"id": "mp-765243",
"created_at": "2022-09-04T14:47:08.460834Z",
"structure_string": "Li16 Ti8 Si16 O52\n1.0\n5.075683 0.000000 0.000000\n0.000000 13.812938 0.000000\n0.000000 0.000000 14.204199\nLi Ti Si O\n16 8 16 52\ndirect\n0.178592 0.040377 0.222200 Li\n0.668137 0.108303 0.921780 Li\n0.655348 0.134016 0.108748 Li\n0.250028 0.211725 0.837205 Li\n0.750028 0.288275 0.337205 Li\n0.155348 0.365984 0.608748 Li\n0.168137 0.391697 0.421780 Li\n0.678592 0.459623 0.722200 Li\n0.321408 0.540377 0.222200 Li\n0.831863 0.608303 0.921780 Li\n0.844652 0.634016 0.108748 Li\n0.249972 0.711725 0.837205 Li\n0.749972 0.788275 0.337205 Li\n0.344652 0.865984 0.608748 Li\n0.331863 0.891697 0.421780 Li\n0.821408 0.959623 0.722200 Li\n0.350493 0.082474 0.624184 Ti\n0.186564 0.168986 0.424239 Ti\n0.686564 0.331014 0.924239 Ti\n0.850493 0.417526 0.124184 Ti\n0.149507 0.582474 0.624184 Ti\n0.313436 0.668986 0.424239 Ti\n0.813436 0.831014 0.924239 Ti\n0.649507 0.917526 0.124184 Ti\n0.161557 0.021764 0.999449 Si\n0.689610 0.061536 0.316499 Si\n0.845566 0.189476 0.729275 Si\n0.181539 0.225056 0.047842 Si\n0.681539 0.274944 0.547842 Si\n0.345566 0.310524 0.229275 Si\n0.189610 0.438464 0.816499 Si\n0.661557 0.478236 0.499449 Si\n0.338443 0.521764 0.999449 Si\n0.810390 0.561536 0.316499 Si\n0.654434 0.689476 0.729275 Si\n0.318461 0.725056 0.047842 Si\n0.818461 0.774944 0.547842 Si\n0.154434 0.810524 0.229275 Si\n0.310390 0.938464 0.816499 Si\n0.838443 0.978236 0.499449 Si\n0.439950 0.023766 0.054173 O\n0.768854 0.035650 0.207501 O\n0.216118 0.033215 0.884722 O\n0.047667 0.064668 0.521003 O\n0.375033 0.074301 0.337590 O\n0.674235 0.093518 0.705935 O\n0.999930 0.124897 0.026169 O\n0.860656 0.155893 0.346851 O\n0.158831 0.176938 0.703600 O\n0.485329 0.184771 0.525910 O\n0.246262 0.216422 0.161871 O\n0.822966 0.215514 0.841529 O\n0.455246 0.217710 0.988587 O\n0.955246 0.282290 0.488587 O\n0.322966 0.284486 0.341529 O\n0.746262 0.283578 0.661871 O\n0.985329 0.315229 0.025910 O\n0.658831 0.323062 0.203600 O\n0.360656 0.344107 0.846851 O\n0.499930 0.375103 0.526169 O\n0.174235 0.406482 0.205935 O\n0.875033 0.425699 0.837590 O\n0.547667 0.435332 0.021003 O\n0.716118 0.466785 0.384722 O\n0.268854 0.464350 0.707501 O\n0.939950 0.476234 0.554173 O\n0.060050 0.523766 0.054173 O\n0.731146 0.535650 0.207501 O\n0.283882 0.533215 0.884722 O\n0.452333 0.564668 0.521003 O\n0.124967 0.574301 0.337590 O\n0.825765 0.593518 0.705935 O\n0.500070 0.624897 0.026169 O\n0.639344 0.655893 0.346851 O\n0.341169 0.676938 0.703600 O\n0.014671 0.684771 0.525910 O\n0.253738 0.716422 0.161871 O\n0.677034 0.715514 0.841529 O\n0.044754 0.717710 0.988587 O\n0.544754 0.782290 0.488587 O\n0.177034 0.784486 0.341529 O\n0.753738 0.783578 0.661871 O\n0.514671 0.815229 0.025910 O\n0.841169 0.823062 0.203600 O\n0.139344 0.844107 0.846851 O\n0.000070 0.875103 0.526169 O\n0.325765 0.906482 0.205935 O\n0.624967 0.925699 0.837590 O\n0.952333 0.935332 0.021003 O\n0.783882 0.966785 0.384722 O\n0.231146 0.964350 0.707501 O\n0.560050 0.976234 0.554173 O\n",
"nsites": 92,
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"volume": 995.8577354176562,
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"formula_full": "Li16 Ti8 Si16 O52",
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"energy": -714.2741234,
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"spacegroup": 33
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{
"id": "mp-1079551",
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"structure_string": "Ba1 Gd1 Co2 O5\n1.0\n3.844858 0.000000 0.000000\n0.000000 4.023275 0.000000\n0.000000 0.000000 7.659356\nBa Gd Co O\n1 1 2 5\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.256383 Co\n0.000000 0.000000 0.743617 Co\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.307571 O\n0.000000 0.500000 0.692429 O\n0.500000 0.000000 0.315054 O\n0.500000 0.000000 0.684946 O\n",
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{
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{
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"structure_string": "Ba2 Yb2 Al4 Si2 N10 O4\n1.0\n6.237166 0.000113 -0.653068\n-3.118588 5.524372 0.326477\n-0.750014 0.000098 9.173706\nBa Yb Al Si N O\n2 2 4 2 10 4\ndirect\n0.396075 0.702787 0.186950 Ba\n0.693327 0.297234 0.686915 Ba\n0.320200 0.691256 0.818724 Yb\n0.628941 0.308833 0.318666 Yb\n0.163803 0.829432 0.460356 Al\n0.122195 0.329172 0.434945 Al\n0.334433 0.170586 0.960372 Al\n0.793030 0.670806 0.934958 Al\n0.630192 0.770148 0.547106 Si\n0.860012 0.229795 0.047092 Si\n0.001058 0.007459 0.029327 N\n0.982464 0.506374 0.956693 N\n0.550637 0.044747 0.990640 N\n0.485468 0.490972 0.988146 N\n0.476011 0.493574 0.456696 N\n0.967722 0.882113 0.164945 N\n0.505928 0.955275 0.490662 N\n0.993568 0.992528 0.529325 N\n0.994432 0.509023 0.488071 N\n0.085572 0.117877 0.664958 N\n0.184804 0.977580 0.267562 O\n0.947449 0.272045 0.233149 O\n0.207275 0.022495 0.767561 O\n0.675401 0.727891 0.733180 O\n",
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{
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}