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{
"id": "mp-7535",
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"structure_string": "Li10 Al2 O8\n1.0\n4.669552 0.000000 0.000000\n0.000000 6.366179 0.000000\n0.000000 0.000000 6.483062\nLi Al O\n10 2 8\ndirect\n0.745348 0.238810 0.197547 Li\n0.745348 0.761190 0.802453 Li\n0.254652 0.738810 0.302453 Li\n0.254652 0.261190 0.697547 Li\n0.254652 0.261190 0.302453 Li\n0.254652 0.738810 0.697547 Li\n0.745348 0.761190 0.197547 Li\n0.745348 0.238810 0.802453 Li\n0.796032 0.000000 0.500000 Li\n0.203968 0.500000 0.000000 Li\n0.224488 0.000000 0.000000 Al\n0.775512 0.500000 0.500000 Al\n0.016580 0.000000 0.231873 O\n0.016580 0.000000 0.768127 O\n0.570818 0.735810 0.500000 O\n0.570818 0.264190 0.500000 O\n0.429182 0.235810 0.000000 O\n0.429182 0.764190 0.000000 O\n0.983420 0.500000 0.731873 O\n0.983420 0.500000 0.268127 O\n",
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{
"id": "mp-753500",
"created_at": "2022-09-04T14:47:37.631412Z",
"structure_string": "Li16 V4 P8 O32\n1.0\n-0.277476 -0.792484 6.178090\n8.728884 5.911893 0.078229\n-2.364258 10.212003 0.423122\nLi V P O\n16 4 8 32\ndirect\n0.517149 0.076887 0.107763 Li\n0.517185 0.076930 0.607741 Li\n0.517248 0.576917 0.357757 Li\n0.517128 0.576944 0.857739 Li\n0.482874 0.423100 0.142247 Li\n0.482797 0.423070 0.642282 Li\n0.482815 0.923051 0.392254 Li\n0.482813 0.923072 0.892253 Li\n0.205756 0.176506 0.221288 Li\n0.205707 0.176442 0.721354 Li\n0.205684 0.676419 0.471366 Li\n0.205742 0.676485 0.971290 Li\n0.794262 0.323483 0.028731 Li\n0.794338 0.323570 0.528677 Li\n0.794328 0.823523 0.278728 Li\n0.794301 0.823553 0.778676 Li\n0.999888 0.000018 0.499775 V\n0.999869 0.499973 0.750094 V\n0.999986 0.000045 0.000005 V\n0.999971 0.500085 0.249856 V\n0.730839 0.183629 0.317372 P\n0.730745 0.183587 0.817500 P\n0.730776 0.683598 0.567485 P\n0.730809 0.683617 0.067437 P\n0.269198 0.316382 0.932639 P\n0.269230 0.316420 0.432518 P\n0.269227 0.816388 0.182569 P\n0.269164 0.816421 0.682539 P\n0.918118 0.112742 0.286479 O\n0.918017 0.112684 0.786760 O\n0.918022 0.612680 0.536763 O\n0.918071 0.612771 0.036545 O\n0.081932 0.387257 0.963496 O\n0.081918 0.387326 0.463227 O\n0.081963 0.887244 0.213428 O\n0.081907 0.887324 0.713237 O\n0.511636 0.122936 0.276560 O\n0.511568 0.122934 0.776609 O\n0.511609 0.622932 0.526601 O\n0.511583 0.622958 0.026599 O\n0.488463 0.377010 0.973425 O\n0.488426 0.377058 0.473407 O\n0.488460 0.877005 0.223423 O\n0.488333 0.877082 0.723431 O\n0.245297 0.160571 0.016551 O\n0.245303 0.160613 0.516407 O\n0.245315 0.660583 0.266437 O\n0.245230 0.660633 0.766561 O\n0.754766 0.339398 0.233444 O\n0.754675 0.339401 0.733578 O\n0.754741 0.839363 0.483449 O\n0.754703 0.839428 0.983564 O\n0.749509 0.147977 0.976489 O\n0.749543 0.148101 0.476343 O\n0.749539 0.647999 0.226439 O\n0.749414 0.648031 0.726483 O\n0.250564 0.351999 0.273539 O\n0.250454 0.351900 0.773667 O\n0.250564 0.851962 0.523550 O\n0.250529 0.851984 0.023576 O\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Li-O-P-V",
"density": 2.7895909900813534,
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"volume": 639.6649153382848,
"volume_molar": 6.420253599001057,
"formula_full": "Li16 V4 P8 O32",
"formula_reduced": "Li4V(PO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -427.75695507,
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"total_magnetization": 5.9e-05,
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"updated_at": "2021-11-28T01:38:15.067000Z",
"spacegroup": 2
},
{
"id": "mp-753502",
"created_at": "2022-09-04T14:43:04.472326Z",
"structure_string": "Li4 Mn3 O1 F11\n1.0\n5.924553 0.000000 0.000000\n-0.804003 5.959756 0.000000\n-0.764147 -0.988536 5.947426\nLi Mn O F\n4 3 1 11\ndirect\n0.990472 0.974630 0.004102 Li\n0.753459 0.392842 0.922522 Li\n0.861315 0.711494 0.398008 Li\n0.593345 0.120014 0.277945 Li\n0.399622 0.881938 0.698863 Mn\n0.128016 0.336057 0.593611 Mn\n0.286593 0.593172 0.088947 Mn\n0.356279 0.591207 0.793218 O\n0.079138 0.891203 0.676987 F\n0.319137 0.924491 0.107845 F\n0.204595 0.569915 0.377667 F\n0.084198 0.293245 0.934528 F\n0.597986 0.839569 0.452106 F\n0.397503 0.181537 0.587944 F\n0.921806 0.676138 0.079715 F\n0.535297 0.401829 0.150453 F\n0.854014 0.458779 0.610024 F\n0.679442 0.030947 0.902588 F\n0.957784 0.130996 0.342926 F\n",
"nsites": 19,
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"elements": [
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"volume": 209.99701213635055,
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"formula_full": "Li4 Mn3 O1 F11",
"formula_reduced": "Li4Mn3OF11",
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"updated_at": "2021-11-28T01:36:00.916000Z",
"spacegroup": 1
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{
"id": "mp-753503",
"created_at": "2022-09-04T14:44:22.197639Z",
"structure_string": "Li2 Mn4 F14\n1.0\n4.997755 2.750249 0.000000\n-4.997755 2.750249 0.000000\n0.000000 2.695359 9.344322\nLi Mn F\n2 4 14\ndirect\n0.899940 0.411716 0.162863 Li\n0.411716 0.899940 0.662863 Li\n0.776539 0.680888 0.576391 Mn\n0.324646 0.252828 0.931361 Mn\n0.680888 0.776539 0.076391 Mn\n0.252828 0.324646 0.431361 Mn\n0.064994 0.894271 0.405425 F\n0.493762 0.559067 0.757429 F\n0.726752 0.514593 0.993970 F\n0.117470 0.942877 0.096709 F\n0.633364 0.013352 0.167432 F\n0.013352 0.633364 0.667432 F\n0.514593 0.726752 0.493970 F\n0.489472 0.260547 0.533787 F\n0.047704 0.413405 0.332823 F\n0.413405 0.047704 0.832823 F\n0.894271 0.064994 0.905425 F\n0.260547 0.489472 0.033787 F\n0.559067 0.493762 0.257429 F\n0.942877 0.117470 0.596709 F\n",
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"formula_full": "Li2 Mn4 F14",
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"spacegroup": 9
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{
"id": "mp-753504",
"created_at": "2022-09-04T14:44:14.049407Z",
"structure_string": "Li3 Nb4 V1 O12\n1.0\n5.229685 0.000000 0.000000\n-0.021005 5.647194 0.000000\n-0.002962 -0.750917 7.631152\nLi Nb V O\n3 4 1 12\ndirect\n0.503229 0.932611 0.784477 Li\n0.999454 0.435040 0.785458 Li\n0.500206 0.935625 0.279439 Li\n0.007662 0.998060 0.995687 Nb\n0.496715 0.514382 0.495755 Nb\n0.997092 0.006307 0.503139 Nb\n0.504803 0.498179 0.989276 Nb\n0.998792 0.400709 0.300396 V\n0.306240 0.215668 0.413528 O\n0.127838 0.037264 0.740349 O\n0.320155 0.848164 0.044601 O\n0.185842 0.713796 0.413242 O\n0.803513 0.722143 0.919604 O\n0.374109 0.536890 0.738107 O\n0.635427 0.539516 0.234946 O\n0.177456 0.353035 0.050912 O\n0.822489 0.344385 0.545811 O\n0.696064 0.221779 0.914519 O\n0.865660 0.044741 0.236993 O\n0.677252 0.842507 0.543356 O\n",
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"formula_full": "Li3 Nb4 V1 O12",
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{
"id": "mp-753505",
"created_at": "2022-09-04T14:42:25.443158Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n-0.000055 5.974362 -0.000209\n0.000055 -0.000284 8.178672\n5.974196 -0.000055 0.000039\nLi Ti Co O\n4 4 4 16\ndirect\n0.227506 0.000003 0.000018 Li\n0.772491 0.500021 0.999991 Li\n0.000002 0.249974 0.227515 Li\n0.999974 0.750001 0.772494 Li\n0.499975 0.250009 0.221324 Ti\n0.221459 0.999979 0.499989 Ti\n0.778540 0.500033 0.500017 Ti\n0.500005 0.749981 0.778605 Ti\n0.257630 0.375013 0.742385 Co\n0.742360 0.124993 0.742374 Co\n0.257542 0.624990 0.257523 Co\n0.742446 0.875006 0.257534 Co\n0.267384 0.259530 0.011711 O\n0.732639 0.240485 0.011703 O\n0.011605 0.990496 0.267427 O\n0.988406 0.509509 0.267469 O\n0.011645 0.009470 0.732583 O\n0.988356 0.490530 0.732568 O\n0.267437 0.740480 0.988377 O\n0.732613 0.759501 0.988373 O\n0.483453 0.010434 0.264363 O\n0.516535 0.489563 0.264340 O\n0.264353 0.239530 0.483479 O\n0.735654 0.260475 0.483494 O\n0.264326 0.760493 0.516527 O\n0.735650 0.739502 0.516541 O\n0.516498 0.510445 0.735635 O\n0.483518 0.989556 0.735641 O\n",
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"volume": 291.9132388440892,
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"formula_full": "Li4 Ti4 Co4 O16",
"formula_reduced": "LiTiCoO4",
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"spacegroup": 95
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{
"id": "mp-753506",
"created_at": "2022-09-04T14:46:34.785162Z",
"structure_string": "Li1 Bi1 S2\n1.0\n4.004341 0.000000 0.000000\n0.000000 4.004341 0.000000\n0.000000 0.000000 5.447031\nLi Bi S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.500000 S\n",
"nsites": 4,
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"density": 5.324329091245018,
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"volume": 87.34176313795079,
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"formula_full": "Li1 Bi1 S2",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "mp-753507",
"created_at": "2022-09-04T14:45:00.220528Z",
"structure_string": "Cr1 Co3 O8\n1.0\n5.118909 -2.869711 0.000000\n5.118909 2.869711 0.000000\n3.510120 0.000000 4.702928\nCr Co O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.275367 0.764457 0.764457 O\n0.764457 0.764457 0.275367 O\n0.764457 0.275367 0.764457 O\n0.268135 0.268135 0.268135 O\n0.731865 0.731865 0.731865 O\n0.235543 0.724633 0.235543 O\n0.235543 0.235543 0.724633 O\n0.724633 0.235543 0.235543 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.287942482785396,
"density_atomic": 0.08684950528724834,
"volume": 138.17004438091942,
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"formula_full": "Cr1 Co3 O8",
"formula_reduced": "CrCo3O8",
"formula_anonymous": "AB3C8",
"energy": -85.63177744000001,
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"updated_at": "2021-11-28T01:36:49.394000Z",
"spacegroup": 166
},
{
"id": "mp-753508",
"created_at": "2022-09-04T14:40:58.997950Z",
"structure_string": "Li4 Cu4 S4\n1.0\n3.954113 0.000000 0.000000\n0.000000 6.586220 0.000000\n0.000000 0.000000 7.526810\nLi Cu S\n4 4 4\ndirect\n0.750000 0.809667 0.554356 Li\n0.750000 0.690333 0.054356 Li\n0.250000 0.190333 0.445644 Li\n0.250000 0.309667 0.945644 Li\n0.750000 0.168689 0.737798 Cu\n0.750000 0.331311 0.237798 Cu\n0.250000 0.668689 0.762202 Cu\n0.250000 0.831311 0.262202 Cu\n0.750000 0.508384 0.768548 S\n0.750000 0.991616 0.268548 S\n0.250000 0.008384 0.731452 S\n0.250000 0.491616 0.231452 S\n",
"nsites": 12,
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"elements": [
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"density": 3.4750172145877376,
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"volume": 196.0181395857239,
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"formula_full": "Li4 Cu4 S4",
"formula_reduced": "LiCuS",
"formula_anonymous": "ABC",
"energy": -50.82057716,
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},
{
"id": "mp-753509",
"created_at": "2022-09-04T14:46:24.348731Z",
"structure_string": "Li6 Mn2 O2 F8\n1.0\n-3.738777 0.000573 -0.000202\n-1.869778 5.130477 0.070559\n0.000352 -0.139666 -10.332876\nLi Mn O F\n6 2 2 8\ndirect\n0.169187 0.661971 0.362917 Li\n0.669131 0.662126 0.863069 Li\n0.648580 0.703650 0.161949 Li\n0.148738 0.703352 0.662025 Li\n0.865587 0.268373 0.311942 Li\n0.365583 0.268344 0.811970 Li\n0.489364 0.021388 0.514502 Mn\n0.988948 0.022078 0.014345 Mn\n0.024090 0.951707 0.496766 O\n0.523791 0.952205 0.996782 O\n0.094917 0.810670 0.176243 F\n0.595016 0.810514 0.676409 F\n0.828014 0.342861 0.133937 F\n0.328224 0.342518 0.633929 F\n0.672315 0.655817 0.358592 F\n0.172382 0.655748 0.858750 F\n0.375187 0.249376 0.360937 F\n0.875051 0.249649 0.860939 F\n",
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"elements": [
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"spacegroup": 8
},
{
"id": "mp-753510",
"created_at": "2022-09-04T14:42:13.603410Z",
"structure_string": "Sb6 O8 F2\n1.0\n5.367415 0.000000 0.000000\n0.000000 5.670270 0.000000\n0.000000 0.399017 9.461526\nSb O F\n6 8 2\ndirect\n0.706516 0.180165 0.190044 Sb\n0.293484 0.680165 0.190044 Sb\n0.175820 0.250000 0.500000 Sb\n0.824180 0.750000 0.500000 Sb\n0.706516 0.319835 0.809956 Sb\n0.293484 0.819835 0.809956 Sb\n0.543711 0.456528 0.274084 O\n0.456289 0.956528 0.274084 O\n0.909625 0.093591 0.379323 O\n0.090375 0.593591 0.379323 O\n0.909625 0.406409 0.620677 O\n0.090375 0.906409 0.620677 O\n0.543711 0.043472 0.725916 O\n0.456289 0.543472 0.725916 O\n0.424877 0.250000 0.000000 F\n0.575123 0.750000 0.000000 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"F"
],
"chemical_system": "F-O-Sb",
"density": 5.170046896299855,
"density_atomic": 0.0555635366315827,
"volume": 287.9586320447696,
"volume_molar": 10.838296345191557,
"formula_full": "Sb6 O8 F2",
"formula_reduced": "Sb3O4F",
"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:35:37.494000Z",
"spacegroup": 13
},
{
"id": "mp-753511",
"created_at": "2022-09-04T14:46:33.810003Z",
"structure_string": "Li4 Ti4 Si4 O16\n1.0\n4.801636 0.000000 0.000000\n0.000000 5.932724 0.000000\n0.000000 0.000000 10.347628\nLi Ti Si O\n4 4 4 16\ndirect\n0.000292 0.254605 0.246353 Li\n0.500292 0.245395 0.753647 Li\n0.999708 0.754605 0.253647 Li\n0.499708 0.745395 0.746353 Li\n0.998396 0.998640 0.976756 Ti\n0.498396 0.501360 0.023244 Ti\n0.001604 0.498640 0.523244 Ti\n0.501604 0.001360 0.476756 Ti\n0.551757 0.000515 0.156668 Si\n0.051757 0.499485 0.843332 Si\n0.448243 0.500515 0.343332 Si\n0.948243 0.999485 0.656668 Si\n0.690550 0.999672 0.301707 O\n0.215793 0.001120 0.153410 O\n0.798774 0.212915 0.576075 O\n0.701959 0.213628 0.076431 O\n0.201959 0.286372 0.923569 O\n0.309450 0.499672 0.198293 O\n0.715793 0.498880 0.846590 O\n0.298774 0.287085 0.423925 O\n0.201226 0.712915 0.923925 O\n0.784207 0.501120 0.346590 O\n0.190550 0.500328 0.698293 O\n0.298041 0.713628 0.423569 O\n0.798041 0.786372 0.576431 O\n0.701226 0.787085 0.076075 O\n0.284207 0.998880 0.653410 O\n0.809450 0.000328 0.801707 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Li-O-Si-Ti",
"density": 3.3099420146212943,
"density_atomic": 0.09498911580390554,
"volume": 294.77061411754676,
"volume_molar": 6.339821893312536,
"formula_full": "Li4 Ti4 Si4 O16",
"formula_reduced": "LiTiSiO4",
"formula_anonymous": "ABCD4",
"energy": -225.7204132,
"energy_per_atom": -8.061443328571428,
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"updated_at": "2021-11-28T01:37:31.400000Z",
"spacegroup": 19
}
]
}