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{
"id": "mp-1003635",
"created_at": "2022-09-04T14:42:05.100468Z",
"structure_string": "Na1 Mn16 O32\n1.0\n9.937584 0.000000 0.000000\n0.000000 9.937584 0.000000\n0.000000 0.000000 5.879491\nNa Mn O\n1 16 32\ndirect\n0.500000 0.500000 0.000000 Na\n0.349385 0.166251 0.250664 Mn\n0.349385 0.166251 0.749336 Mn\n0.833749 0.349385 0.250664 Mn\n0.833749 0.349385 0.749336 Mn\n0.166251 0.650615 0.749336 Mn\n0.166251 0.650615 0.250664 Mn\n0.650615 0.833749 0.749336 Mn\n0.650615 0.833749 0.250664 Mn\n0.848125 0.666989 0.500000 Mn\n0.849152 0.666852 0.000000 Mn\n0.333011 0.848125 0.500000 Mn\n0.333148 0.849152 0.000000 Mn\n0.666989 0.151875 0.500000 Mn\n0.666852 0.150848 0.000000 Mn\n0.151875 0.333011 0.500000 Mn\n0.150848 0.333148 0.000000 Mn\n0.662551 0.957805 0.500000 O\n0.662584 0.957513 0.000000 O\n0.042195 0.662551 0.500000 O\n0.042487 0.662584 0.000000 O\n0.957805 0.337449 0.500000 O\n0.957513 0.337416 0.000000 O\n0.337449 0.042195 0.500000 O\n0.337416 0.042487 0.000000 O\n0.167945 0.456843 0.750175 O\n0.167945 0.456843 0.249825 O\n0.543157 0.167945 0.750175 O\n0.543157 0.167945 0.249825 O\n0.456843 0.832055 0.249825 O\n0.456843 0.832055 0.750175 O\n0.832055 0.543157 0.249825 O\n0.832055 0.543157 0.750175 O\n0.843021 0.795692 0.249631 O\n0.843021 0.795692 0.750369 O\n0.204308 0.843021 0.750369 O\n0.204308 0.843021 0.249631 O\n0.156979 0.204308 0.750369 O\n0.156979 0.204308 0.249631 O\n0.795692 0.156979 0.249631 O\n0.795692 0.156979 0.750369 O\n0.345197 0.295856 0.500000 O\n0.346392 0.298307 0.000000 O\n0.704144 0.345197 0.500000 O\n0.701693 0.346392 0.000000 O\n0.654803 0.704144 0.500000 O\n0.653608 0.701693 0.000000 O\n0.295856 0.654803 0.500000 O\n0.298307 0.653608 0.000000 O\n",
"nsites": 49,
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"elements": [
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],
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"density": 4.043810453139657,
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"volume": 580.6325188634288,
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"formula_full": "Na1 Mn16 O32",
"formula_reduced": "NaMn16O32",
"formula_anonymous": "AB16C32",
"energy": -396.53067297,
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"updated_at": "2021-11-28T01:35:33.963000Z",
"spacegroup": 83
},
{
"id": "mp-10036",
"created_at": "2022-09-04T14:47:07.732303Z",
"structure_string": "Ce3 Al1 C1\n1.0\n4.934859 0.000000 0.000000\n0.000000 4.934859 0.000000\n0.000000 0.000000 4.934859\nCe Al C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Al",
"C"
],
"chemical_system": "Al-C-Ce",
"density": 6.346866213799777,
"density_atomic": 0.041605022296863414,
"volume": 120.17779883216042,
"volume_molar": 14.474552415884673,
"formula_full": "Ce3 Al1 C1",
"formula_reduced": "Ce3AlC",
"formula_anonymous": "ABC3",
"energy": -31.92253815,
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"updated_at": "2021-11-28T01:37:52.733000Z",
"spacegroup": 221
},
{
"id": "mp-1003549",
"created_at": "2022-09-04T14:41:45.231522Z",
"structure_string": "Li1 Mn16 O32\n1.0\n5.879652 0.000000 0.000000\n0.000000 9.907570 0.000000\n0.000000 0.038440 9.958504\nLi Mn O\n1 16 32\ndirect\n0.000000 0.489122 0.421577 Li\n0.749311 0.167451 0.348110 Mn\n0.250689 0.167451 0.348110 Mn\n0.749383 0.348527 0.831093 Mn\n0.250617 0.348527 0.831093 Mn\n0.250933 0.650518 0.162988 Mn\n0.749067 0.650518 0.162988 Mn\n0.250311 0.833763 0.648685 Mn\n0.749689 0.833763 0.648685 Mn\n0.500000 0.666691 0.846286 Mn\n0.000000 0.666612 0.847020 Mn\n0.500000 0.847376 0.332180 Mn\n0.000000 0.848617 0.333100 Mn\n0.500000 0.151966 0.664492 Mn\n0.000000 0.151506 0.664545 Mn\n0.500000 0.332123 0.148878 Mn\n0.000000 0.331525 0.146089 Mn\n0.500000 0.957519 0.661264 O\n0.000000 0.957376 0.661045 O\n0.500000 0.665139 0.039743 O\n0.000000 0.664952 0.040062 O\n0.500000 0.334868 0.954241 O\n0.000000 0.334321 0.953768 O\n0.500000 0.041807 0.337798 O\n0.000000 0.042537 0.337981 O\n0.249199 0.456140 0.162381 O\n0.750801 0.456140 0.162381 O\n0.250117 0.169631 0.541733 O\n0.749883 0.169631 0.541733 O\n0.750003 0.830150 0.456225 O\n0.249997 0.830150 0.456225 O\n0.750091 0.542984 0.831987 O\n0.249909 0.542984 0.831987 O\n0.750331 0.795704 0.840980 O\n0.249669 0.795704 0.840980 O\n0.248892 0.842378 0.203605 O\n0.751108 0.842378 0.203605 O\n0.249746 0.203168 0.154910 O\n0.750254 0.203168 0.154910 O\n0.750096 0.156043 0.792994 O\n0.249904 0.156043 0.792994 O\n0.500000 0.298577 0.340867 O\n0.000000 0.303850 0.342115 O\n0.500000 0.345177 0.702111 O\n0.000000 0.345666 0.700553 O\n0.500000 0.704285 0.653632 O\n0.000000 0.702964 0.652941 O\n0.500000 0.650737 0.291291 O\n0.000000 0.647723 0.295351 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.0014906858035895,
"density_atomic": 0.08446624859690605,
"volume": 580.1133685223809,
"volume_molar": 7.1296415551010845,
"formula_full": "Li1 Mn16 O32",
"formula_reduced": "LiMn16O32",
"formula_anonymous": "AB16C32",
"energy": -396.85114848000006,
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"updated_at": "2021-11-28T01:35:25.845000Z",
"spacegroup": 6
},
{
"id": "mp-1003548",
"created_at": "2022-09-04T14:39:31.416527Z",
"structure_string": "Ca4 Mn8 O16\n1.0\n2.828180 5.463193 0.000000\n-2.828180 5.463193 0.000000\n0.000000 0.095629 11.744951\nCa Mn O\n4 8 16\ndirect\n0.210558 0.789442 0.500000 Ca\n0.271506 0.728494 0.000000 Ca\n0.757370 0.736201 0.248549 Ca\n0.263799 0.242630 0.751451 Ca\n0.476403 0.461795 0.272898 Mn\n0.025104 0.026117 0.231207 Mn\n0.538205 0.523597 0.727102 Mn\n0.973883 0.974896 0.768793 Mn\n0.519049 0.036097 0.019369 Mn\n0.963903 0.480951 0.980631 Mn\n0.526852 0.026712 0.516124 Mn\n0.973288 0.473148 0.483876 Mn\n0.350672 0.823957 0.320873 O\n0.837746 0.341569 0.326644 O\n0.334330 0.844331 0.819817 O\n0.856468 0.334921 0.821409 O\n0.647099 0.678261 0.070720 O\n0.156861 0.150591 0.072429 O\n0.640186 0.667671 0.572109 O\n0.173305 0.156417 0.573675 O\n0.665079 0.143532 0.178591 O\n0.155669 0.665670 0.180183 O\n0.658431 0.162254 0.673356 O\n0.176043 0.649328 0.679127 O\n0.332329 0.359814 0.427891 O\n0.843583 0.826695 0.426325 O\n0.321739 0.352901 0.929280 O\n0.849409 0.843139 0.927571 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ca-Mn-O",
"density": 3.9155251261724415,
"density_atomic": 0.07714774502175291,
"volume": 362.93996658107113,
"volume_molar": 7.805984164931809,
"formula_full": "Ca4 Mn8 O16",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -226.86755955,
"energy_per_atom": -8.102412841071429,
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"updated_at": "2021-11-28T01:34:31.653000Z",
"spacegroup": 5
},
{
"id": "mp-1003545",
"created_at": "2022-09-04T14:46:08.680487Z",
"structure_string": "Mg1 Mn4 O8\n1.0\n-5.279668 0.000000 0.000000\n1.807911 5.531635 0.000000\n-0.045743 -2.897729 -5.226537\nMg Mn O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.958058 0.498651 0.242809 Mn\n0.002198 0.994056 0.753744 Mn\n0.041942 0.501349 0.757191 Mn\n0.997802 0.005944 0.246256 Mn\n0.781048 0.000695 0.365121 O\n0.795579 0.073535 0.835022 O\n0.819244 0.480827 0.892899 O\n0.784266 0.474816 0.403018 O\n0.180756 0.519173 0.107101 O\n0.215734 0.525184 0.596982 O\n0.218952 0.999305 0.634879 O\n0.204421 0.926465 0.164978 O\n",
"nsites": 13,
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"elements": [
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"Mn",
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],
"chemical_system": "Mg-Mn-O",
"density": 4.047427010928092,
"density_atomic": 0.08516657718807144,
"volume": 152.64203903947427,
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"formula_full": "Mg1 Mn4 O8",
"formula_reduced": "MgMn4O8",
"formula_anonymous": "AB4C8",
"energy": -52.64077282,
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"updated_at": "2021-11-28T01:37:27.357000Z",
"spacegroup": 2
},
{
"id": "mp-1003486",
"created_at": "2022-09-04T14:44:53.201812Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n0.000000 4.668484 4.668484\n4.668484 0.000000 4.668484\n4.668484 4.668484 0.000000\nCa Mn O\n4 4 8\ndirect\n0.125000 0.125000 0.125000 Ca\n0.125000 0.125000 0.625000 Ca\n0.125000 0.625000 0.125000 Ca\n0.625000 0.125000 0.125000 Ca\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n0.378984 0.378984 0.378984 O\n0.863049 0.378984 0.378984 O\n0.378984 0.863049 0.378984 O\n0.378984 0.378984 0.863049 O\n0.386951 0.871016 0.871016 O\n0.871016 0.871016 0.871016 O\n0.871016 0.871016 0.386951 O\n0.871016 0.386951 0.871016 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.145777131013368,
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"volume": 203.49681663576487,
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"formula_full": "Ca4 Mn4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 227
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{
"id": "mp-1003485",
"created_at": "2022-09-04T14:46:10.007590Z",
"structure_string": "Mg2 Mn3 O6\n1.0\n1.473363 7.859291 0.000000\n-1.473363 7.859291 0.000000\n0.000000 1.090217 5.356398\nMg Mn O\n2 3 6\ndirect\n0.175917 0.175917 0.412309 Mg\n0.824083 0.824083 0.587691 Mg\n0.000000 0.000000 0.500000 Mn\n0.646524 0.646524 0.913720 Mn\n0.353476 0.353476 0.086280 Mn\n0.407886 0.407886 0.412767 O\n0.592114 0.592114 0.587233 O\n0.899518 0.899518 0.864652 O\n0.100482 0.100482 0.135348 O\n0.769700 0.769700 0.260604 O\n0.230300 0.230300 0.739396 O\n",
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"formula_full": "Mg2 Mn3 O6",
"formula_reduced": "Mg2Mn3O6",
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"spacegroup": 12
},
{
"id": "mp-1003484",
"created_at": "2022-09-04T14:44:17.748235Z",
"structure_string": "Mg1 Mn4 O8\n1.0\n-0.007597 0.016832 -5.279636\n-2.516364 4.933198 -1.788573\n3.338798 4.956494 -0.034745\nMg Mn O\n1 4 8\ndirect\n0.500007 0.499979 0.250014 Mg\n0.041949 0.984248 0.507205 Mn\n0.997810 0.501524 0.996270 Mn\n0.957989 0.015839 0.992795 Mn\n0.002174 0.498448 0.503709 Mn\n0.218959 0.730917 0.384893 O\n0.204428 0.743558 0.914993 O\n0.180764 0.266603 0.857116 O\n0.215741 0.280831 0.346996 O\n0.819250 0.733409 0.642884 O\n0.784261 0.719168 0.153009 O\n0.781068 0.269054 0.115099 O\n0.795611 0.256407 0.585017 O\n",
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"volume": 152.64202790811223,
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"formula_full": "Mg1 Mn4 O8",
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"formula_anonymous": "AB4C8",
"energy": -104.74808607,
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"updated_at": "2021-11-28T01:36:42.115000Z",
"spacegroup": 2
},
{
"id": "mp-1003483",
"created_at": "2022-09-04T14:43:08.231555Z",
"structure_string": "Ca1 Mn4 O8\n1.0\n5.834888 0.000000 0.000000\n-1.620056 -5.649069 0.000000\n-2.764265 0.727739 -5.244550\nCa Mn O\n1 4 8\ndirect\n0.500000 0.000000 0.500000 Ca\n0.009481 0.525198 0.754528 Mn\n0.498962 0.498624 0.246423 Mn\n0.990519 0.474802 0.245472 Mn\n0.501038 0.501376 0.753577 Mn\n0.254432 0.690527 0.634107 O\n0.246432 0.681612 0.152001 O\n0.720981 0.666718 0.100359 O\n0.713264 0.687072 0.594133 O\n0.279019 0.333282 0.899641 O\n0.286736 0.312928 0.405867 O\n0.745568 0.309473 0.365893 O\n0.753568 0.318388 0.847999 O\n",
"nsites": 13,
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"elements": [
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"density": 3.7253552235493372,
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"volume": 172.869204643368,
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"formula_full": "Ca1 Mn4 O8",
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"energy": -106.37529092,
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{
"id": "mp-1003437",
"created_at": "2022-09-04T14:39:46.575493Z",
"structure_string": "K8 Mn16 O32\n1.0\n5.863508 0.000000 0.000000\n0.000000 9.820051 0.000000\n0.000000 6.356264 13.036004\nK Mn O\n8 16 32\ndirect\n0.874991 0.364867 0.375812 K\n0.374995 0.358121 0.364583 K\n0.125009 0.364867 0.875812 K\n0.625005 0.358121 0.864583 K\n0.874991 0.635133 0.124188 K\n0.374995 0.641879 0.135417 K\n0.625005 0.641879 0.635417 K\n0.125009 0.635133 0.624188 K\n0.874999 0.020944 0.582795 Mn\n0.374936 0.021070 0.582758 Mn\n0.874994 0.743668 0.322293 Mn\n0.375295 0.742636 0.323721 Mn\n0.375295 0.257364 0.176279 Mn\n0.874994 0.256332 0.177707 Mn\n0.374936 0.978930 0.917242 Mn\n0.874999 0.979056 0.917205 Mn\n0.625064 0.021070 0.082758 Mn\n0.125001 0.020944 0.082795 Mn\n0.624705 0.742636 0.823721 Mn\n0.125006 0.743668 0.822293 Mn\n0.624705 0.257364 0.676279 Mn\n0.125006 0.256332 0.677707 Mn\n0.625064 0.978930 0.417242 Mn\n0.125001 0.979056 0.417205 Mn\n0.625053 0.082238 0.827507 O\n0.124850 0.081940 0.827718 O\n0.625575 0.192428 0.113813 O\n0.124656 0.192996 0.113288 O\n0.625575 0.807572 0.386187 O\n0.124656 0.807004 0.386712 O\n0.625053 0.917762 0.672493 O\n0.124850 0.918060 0.672282 O\n0.374947 0.082238 0.327507 O\n0.875150 0.081940 0.327718 O\n0.374425 0.192428 0.613813 O\n0.875344 0.192996 0.613288 O\n0.875344 0.807004 0.886712 O\n0.374425 0.807572 0.886187 O\n0.875150 0.918060 0.172282 O\n0.374947 0.917762 0.172493 O\n0.874980 0.116526 0.982941 O\n0.375047 0.116479 0.982988 O\n0.375056 0.627487 0.802832 O\n0.874642 0.627357 0.803013 O\n0.375047 0.883521 0.517012 O\n0.874980 0.883474 0.517059 O\n0.874642 0.372643 0.696987 O\n0.375056 0.372513 0.697168 O\n0.624953 0.116479 0.482988 O\n0.125020 0.116526 0.482941 O\n0.624944 0.627487 0.302832 O\n0.125358 0.627357 0.303013 O\n0.624953 0.883521 0.017012 O\n0.125020 0.883474 0.017059 O\n0.624944 0.372513 0.197168 O\n0.125358 0.372643 0.196987 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 3.7691708440983795,
"density_atomic": 0.07460574588068973,
"volume": 750.612427219155,
"volume_molar": 8.071953023069655,
"formula_full": "K8 Mn16 O32",
"formula_reduced": "KMn2O4",
"formula_anonymous": "AB2C4",
"energy": -423.00336733,
"energy_per_atom": -7.553631559464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.33136733,
"band_gap": 0.9200000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0027029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.916000Z",
"spacegroup": 13
},
{
"id": "mp-1003403",
"created_at": "2022-09-04T14:47:19.589416Z",
"structure_string": "Mn16 H2 O32\n1.0\n5.915992 0.000000 0.000000\n0.000000 9.934223 0.000000\n0.000000 9.934687 9.998586\nMn H O\n16 2 32\ndirect\n0.883438 0.179405 0.165335 Mn\n0.377656 0.181891 0.165866 Mn\n0.870559 0.482989 0.348556 Mn\n0.370774 0.481588 0.354788 Mn\n0.371893 0.515895 0.648176 Mn\n0.880220 0.513458 0.650001 Mn\n0.373421 0.817849 0.833310 Mn\n0.873949 0.817033 0.833898 Mn\n0.116562 0.179405 0.665335 Mn\n0.622344 0.181891 0.665866 Mn\n0.129441 0.482989 0.848556 Mn\n0.629226 0.481588 0.854788 Mn\n0.119780 0.513458 0.150001 Mn\n0.628107 0.515895 0.148176 Mn\n0.126051 0.817033 0.333898 Mn\n0.626579 0.817849 0.333310 Mn\n0.662343 0.793111 0.596920 H\n0.337657 0.793111 0.096920 H\n0.123594 0.712934 0.957080 O\n0.623862 0.712415 0.954548 O\n0.112885 0.374943 0.661153 O\n0.627654 0.381341 0.662249 O\n0.120726 0.615601 0.341833 O\n0.622014 0.618963 0.338190 O\n0.131140 0.285024 0.042649 O\n0.628444 0.288904 0.043379 O\n0.376138 0.712415 0.454548 O\n0.876406 0.712934 0.457080 O\n0.372346 0.381341 0.162249 O\n0.887115 0.374943 0.161153 O\n0.879274 0.615601 0.841833 O\n0.377986 0.618963 0.838190 O\n0.868860 0.285024 0.542649 O\n0.371556 0.288904 0.543379 O\n0.870549 0.048759 0.793913 O\n0.371278 0.049531 0.793756 O\n0.383220 0.365501 0.841636 O\n0.875720 0.361982 0.842720 O\n0.376875 0.949085 0.204622 O\n0.876784 0.943609 0.206951 O\n0.876053 0.636770 0.157146 O\n0.357834 0.656571 0.154118 O\n0.129451 0.048759 0.293913 O\n0.628722 0.049531 0.293756 O\n0.124280 0.361982 0.342720 O\n0.616780 0.365501 0.341636 O\n0.123216 0.943609 0.706951 O\n0.623125 0.949085 0.704622 O\n0.123947 0.636770 0.657146 O\n0.642166 0.656571 0.654118 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 3.936423613169145,
"density_atomic": 0.08508831730905193,
"volume": 587.6247360538749,
"volume_molar": 7.077517749148563,
"formula_full": "Mn16 H2 O32",
"formula_reduced": "Mn8HO16",
"formula_anonymous": "AB8C16",
"energy": -400.83459299,
"energy_per_atom": -8.0166918598,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.16259299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0001289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.576000Z",
"spacegroup": 7
},
{
"id": "mp-1003402",
"created_at": "2022-09-04T14:40:30.905843Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n-0.006171 -0.000403 5.669893\n-4.899067 -2.824624 -0.977731\n2.865994 -5.644088 1.931678\nCa Mn O\n4 4 8\ndirect\n0.500002 0.250011 0.625005 Ca\n0.500000 0.750018 0.874993 Ca\n0.500009 0.249998 0.124999 Ca\n0.499984 0.750000 0.375005 Ca\n0.000003 0.499991 0.250870 Mn\n0.000000 0.999993 0.999146 Mn\n0.999996 0.999988 0.499133 Mn\n0.000015 0.499987 0.750856 Mn\n0.761855 0.127159 0.309484 O\n0.761867 0.627165 0.559858 O\n0.761861 0.127159 0.809484 O\n0.761872 0.627166 0.059854 O\n0.238144 0.372845 0.440511 O\n0.238129 0.872842 0.690151 O\n0.238142 0.372855 0.940510 O\n0.238130 0.872846 0.190150 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.161217779124579,
"density_atomic": 0.07891814285979819,
"volume": 202.74171971361207,
"volume_molar": 7.630869837748992,
"formula_full": "Ca4 Mn4 O8",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
"energy": -126.21256848,
"energy_per_atom": -7.88828553,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.04456848,
"band_gap": 2.1657,
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"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.550000Z",
"spacegroup": 166
}
]
}