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{
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{
"id": "mp-604453",
"created_at": "2022-09-04T14:45:32.385007Z",
"structure_string": "Ce1 Bi1 Pd1\n1.0\n0.000000 3.442058 3.442058\n3.442058 0.000000 3.442058\n3.442058 3.442058 0.000000\nCe Bi Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pd\n",
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"formula_full": "Ce1 Bi1 Pd1",
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{
"id": "mp-1110624",
"created_at": "2022-09-04T14:45:38.191128Z",
"structure_string": "Rb1 Na2 Fe1 F6\n1.0\n6.279929 0.000000 0.000000\n3.139964 5.438578 0.000000\n3.139964 1.812859 5.127540\nRb Na Fe F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Fe\n0.211102 0.788898 0.211102 F\n0.788898 0.788898 0.211102 F\n0.788898 0.211102 0.788898 F\n0.788898 0.211102 0.211102 F\n0.211102 0.788898 0.788898 F\n0.211102 0.211102 0.788898 F\n",
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"formula_full": "Rb1 Na2 Fe1 F6",
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{
"id": "mp-1174780",
"created_at": "2022-09-04T14:45:38.162251Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n9.988024 2.551937 0.000000\n-9.988024 2.551937 0.000000\n0.000000 1.823182 4.821024\nLi Mn Co O\n8 2 4 14\ndirect\n0.926003 0.073997 0.500000 Li\n0.356154 0.643846 0.500000 Li\n0.782892 0.217108 0.500000 Li\n0.213378 0.786622 0.500000 Li\n0.648256 0.351744 0.500000 Li\n0.074047 0.925953 0.500000 Li\n0.498773 0.501227 0.500000 Li\n0.715326 0.284674 0.000000 Li\n0.999161 0.000839 0.000000 Mn\n0.574313 0.425687 0.000000 Mn\n0.428146 0.571854 0.000000 Co\n0.854922 0.145078 0.000000 Co\n0.279898 0.720102 0.000000 Co\n0.144621 0.855379 0.000000 Co\n0.702347 0.847142 0.228293 O\n0.108783 0.392010 0.211376 O\n0.557754 0.972236 0.228201 O\n0.985064 0.559862 0.240786 O\n0.384598 0.107418 0.220877 O\n0.822991 0.678715 0.216329 O\n0.280791 0.280834 0.233217 O\n0.152858 0.297653 0.771707 O\n0.607990 0.891217 0.788624 O\n0.027764 0.442246 0.771799 O\n0.440138 0.014936 0.759214 O\n0.892582 0.615402 0.779123 O\n0.321285 0.177009 0.783671 O\n0.719166 0.719209 0.766783 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.223763186517781,
"density_atomic": 0.11393029351828732,
"volume": 245.76431022277345,
"volume_molar": 5.285811678378031,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.66616089,
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"updated_at": "2021-11-28T01:37:03.888000Z",
"spacegroup": 5
},
{
"id": "mp-1236856",
"created_at": "2022-09-04T14:45:31.631986Z",
"structure_string": "Ba4 P12 H4 N4 O36\n1.0\n12.988325 0.000000 0.000000\n0.000000 7.164011 0.000000\n0.000000 4.635249 11.602617\nBa P H N O\n4 12 4 4 36\ndirect\n0.560680 0.594738 0.650492 Ba\n0.439320 0.405262 0.349508 Ba\n0.060680 0.405262 0.849508 Ba\n0.939320 0.594738 0.150492 Ba\n0.150509 0.673256 0.592376 P\n0.849491 0.326744 0.407624 P\n0.650509 0.326744 0.907624 P\n0.349491 0.673256 0.092376 P\n0.341895 0.649788 0.865931 P\n0.658105 0.350212 0.134069 P\n0.841895 0.350212 0.634069 P\n0.158105 0.649788 0.365931 P\n0.168967 0.828739 0.941104 P\n0.831033 0.171261 0.058896 P\n0.668967 0.171261 0.558896 P\n0.331033 0.828739 0.441104 P\n0.366250 0.281442 0.720694 H\n0.633750 0.718558 0.279306 H\n0.866250 0.718558 0.779306 H\n0.133750 0.281442 0.220695 H\n0.656095 0.735384 0.016248 N\n0.343905 0.264616 0.983752 N\n0.156095 0.264616 0.483752 N\n0.843905 0.735384 0.516248 N\n0.286234 0.424339 0.919474 O\n0.713766 0.575661 0.080526 O\n0.786234 0.575661 0.580526 O\n0.213766 0.424339 0.419474 O\n0.402036 0.670443 0.969289 O\n0.597964 0.329557 0.030711 O\n0.902036 0.329557 0.530711 O\n0.097964 0.670443 0.469289 O\n0.097562 0.650116 0.984541 O\n0.902438 0.349884 0.015459 O\n0.597562 0.349884 0.515459 O\n0.402438 0.650116 0.484541 O\n0.245161 0.827833 0.534524 O\n0.754839 0.172167 0.465476 O\n0.745161 0.172167 0.965476 O\n0.254839 0.827833 0.034524 O\n0.243392 0.788259 0.841453 O\n0.756608 0.211741 0.158547 O\n0.743392 0.211741 0.658547 O\n0.256608 0.788259 0.341453 O\n0.125136 0.034239 0.890753 O\n0.874864 0.965761 0.109247 O\n0.625136 0.965761 0.609247 O\n0.374864 0.034239 0.390753 O\n0.404692 0.677268 0.763289 O\n0.595308 0.322732 0.236711 O\n0.904692 0.322732 0.736711 O\n0.095308 0.677268 0.263289 O\n0.073137 0.764167 0.646017 O\n0.926863 0.235833 0.353983 O\n0.573137 0.235833 0.853983 O\n0.426863 0.764167 0.146017 O\n0.190048 0.467569 0.661997 O\n0.809952 0.532431 0.338003 O\n0.690048 0.532431 0.838003 O\n0.309952 0.467569 0.161997 O\n",
"nsites": 60,
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"elements": [
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],
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"density_atomic": 0.05557582299181022,
"volume": 1079.6061447230702,
"volume_molar": 10.8359002814721,
"formula_full": "Ba4 P12 H4 N4 O36",
"formula_reduced": "BaP3HNO9",
"formula_anonymous": "ABCD3E9",
"energy": -416.91489474,
"energy_per_atom": -6.948581579000001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:05.211000Z",
"spacegroup": 14
},
{
"id": "mp-1517829",
"created_at": "2022-09-04T14:45:42.342999Z",
"structure_string": "Ba1 Na1 Nd1 Mn1 O6\n1.0\n-0.000000 -4.231177 -4.231177\n4.231177 0.000000 -4.231177\n4.231177 -4.231177 0.000000\nBa Na Nd 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 Nd\n0.000000 -0.000000 -0.000000 Mn\n0.773863 0.226137 0.226137 O\n0.226137 0.773863 0.773863 O\n0.773863 0.226137 0.773863 O\n0.226137 0.773863 0.226137 O\n0.773863 0.773863 0.226137 O\n0.226137 0.226137 0.773863 O\n",
"nsites": 10,
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],
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"density": 4.992492641836168,
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"formula_full": "Ba1 Na1 Nd1 Mn1 O6",
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"spacegroup": 216
},
{
"id": "mp-1210504",
"created_at": "2022-09-04T14:45:31.659889Z",
"structure_string": "Na12 Mn4 O16\n1.0\n7.894564 0.000000 0.000000\n0.000000 7.894564 0.000000\n0.000000 0.000000 7.894564\nNa Mn O\n12 4 16\ndirect\n0.006015 0.006015 0.006015 Na\n0.493985 0.993985 0.506015 Na\n0.993985 0.506015 0.493985 Na\n0.506015 0.493985 0.993985 Na\n0.216163 0.216163 0.216163 Na\n0.283837 0.783837 0.716163 Na\n0.783837 0.716163 0.283837 Na\n0.716163 0.283837 0.783837 Na\n0.742611 0.742611 0.742611 Na\n0.757389 0.257389 0.242611 Na\n0.257389 0.242611 0.757389 Na\n0.242611 0.757389 0.257389 Na\n0.498275 0.498275 0.498275 Mn\n0.001725 0.501725 0.998275 Mn\n0.501725 0.998275 0.001725 Mn\n0.998275 0.001725 0.501725 Mn\n0.374550 0.374550 0.374550 O\n0.125450 0.625450 0.874550 O\n0.625450 0.874550 0.125450 O\n0.874550 0.125450 0.625450 O\n0.973570 0.059596 0.292105 O\n0.526430 0.940404 0.792105 O\n0.026430 0.559596 0.207895 O\n0.292105 0.973570 0.059596 O\n0.473570 0.440404 0.707895 O\n0.792105 0.526430 0.940404 O\n0.207895 0.026430 0.559596 O\n0.707895 0.473570 0.440404 O\n0.059596 0.292105 0.973570 O\n0.559596 0.207895 0.026430 O\n0.440404 0.707895 0.473570 O\n0.940404 0.792105 0.526430 O\n",
"nsites": 32,
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],
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"volume": 492.02191789664084,
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"formula_full": "Na12 Mn4 O16",
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"energy": -186.85465793,
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"spacegroup": 198
},
{
"id": "mp-758346",
"created_at": "2022-09-04T14:45:38.165868Z",
"structure_string": "Li2 Mn6 Al4 H12 O24\n1.0\n-5.877967 0.000000 0.000000\n1.508895 7.807022 0.000000\n-0.038452 -1.864806 -9.510060\nLi Mn Al H O\n2 6 4 12 24\ndirect\n0.658319 0.655253 0.500358 Li\n0.341681 0.344747 0.499642 Li\n0.917987 0.664538 0.006860 Mn\n0.082013 0.335462 0.993140 Mn\n0.418551 0.664319 0.006054 Mn\n0.581449 0.335681 0.993946 Mn\n0.249950 0.000221 0.000335 Mn\n0.750050 0.999779 0.999665 Mn\n0.169269 0.659779 0.499271 Al\n0.830731 0.340221 0.500729 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.211116 0.836444 0.288213 H\n0.710608 0.846766 0.295921 H\n0.969664 0.824522 0.699641 H\n0.887858 0.501778 0.291395 H\n0.446259 0.829702 0.704687 H\n0.112142 0.498222 0.708605 H\n0.359247 0.516749 0.290945 H\n0.030336 0.175478 0.300359 H\n0.640753 0.483251 0.709055 H\n0.553741 0.170298 0.295313 H\n0.788884 0.163556 0.711787 H\n0.289392 0.153234 0.704079 H\n0.198188 0.780839 0.114257 O\n0.215866 0.869075 0.393616 O\n0.720927 0.883419 0.399499 O\n0.697602 0.780798 0.113438 O\n0.968891 0.808614 0.596825 O\n0.968301 0.854632 0.904005 O\n0.897567 0.520891 0.394705 O\n0.865125 0.464770 0.101567 O\n0.467305 0.854963 0.903940 O\n0.134875 0.535230 0.898433 O\n0.436052 0.811656 0.601709 O\n0.102433 0.479109 0.605295 O\n0.031109 0.191386 0.403175 O\n0.363820 0.464538 0.099959 O\n0.368844 0.545842 0.393487 O\n0.031699 0.145368 0.095995 O\n0.636180 0.535462 0.900041 O\n0.631156 0.454158 0.606513 O\n0.563948 0.188344 0.398291 O\n0.532695 0.145037 0.096060 O\n0.801812 0.219161 0.885743 O\n0.784134 0.130925 0.606384 O\n0.279073 0.116581 0.600501 O\n0.302398 0.219202 0.886562 O\n",
"nsites": 48,
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],
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"volume": 436.41111554250676,
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"formula_full": "Li2 Mn6 Al4 H12 O24",
"formula_reduced": "LiMn3Al2(HO2)6",
"formula_anonymous": "AB2C3D6E12",
"energy": -330.74357988,
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"spacegroup": 2
},
{
"id": "mp-1215750",
"created_at": "2022-09-04T14:45:38.176526Z",
"structure_string": "Zr3 Fe8 Si1\n1.0\n-3.480035 -3.480035 0.000000\n0.000000 3.480035 -3.480035\n3.457150 -6.937186 -3.457150\nZr Fe Si\n3 8 1\ndirect\n0.375354 0.624646 0.873938 Zr\n0.995862 0.004138 0.012415 Zr\n0.503209 0.496791 0.490373 Zr\n0.436484 0.563516 0.190238 Fe\n0.937902 0.062098 0.683402 Fe\n0.436484 0.063205 0.190238 Fe\n0.937902 0.559205 0.683402 Fe\n0.188004 0.811996 0.435989 Fe\n0.687729 0.312271 0.936812 Fe\n0.936795 0.563516 0.190238 Fe\n0.440795 0.062098 0.683402 Fe\n0.873482 0.126518 0.379555 Si\n",
"nsites": 12,
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"elements": [
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],
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"density": 7.409475473771653,
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"volume": 167.75041029335767,
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"formula_full": "Zr3 Fe8 Si1",
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},
{
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"formula_full": "Fe1 Bi25 O40",
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"updated_at": "2021-11-28T01:37:17.923000Z",
"spacegroup": 5
},
{
"id": "mp-1111694",
"created_at": "2022-09-04T14:45:41.295739Z",
"structure_string": "K3 Mn1 F6\n1.0\n6.304504 0.000000 0.000000\n3.152252 5.459861 0.000000\n3.152252 1.819953 5.147606\nK Mn F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mn\n0.219133 0.780867 0.219133 F\n0.780867 0.780867 0.219133 F\n0.780867 0.219133 0.780867 F\n0.780867 0.219133 0.219133 F\n0.219133 0.780867 0.780867 F\n0.219133 0.219133 0.780867 F\n",
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"volume": 177.1894293098712,
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"formula_full": "K3 Mn1 F6",
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{
"id": "mp-1048622",
"created_at": "2022-09-04T14:45:31.707601Z",
"structure_string": "Sr8 Ca2 Cr4 S4 O12\n1.0\n3.969208 0.000006 0.000001\n-0.000001 -3.970079 16.551675\n-0.000012 -7.941732 -0.000374\nSr Ca Cr S O\n8 2 4 4 12\ndirect\n0.749999 0.204674 0.022671 Sr\n0.750006 0.204673 0.522651 Sr\n0.249999 0.795322 0.977320 Sr\n0.249996 0.795324 0.477357 Sr\n0.750004 0.418102 0.915942 Sr\n0.749995 0.418104 0.415943 Sr\n0.249994 0.581896 0.084066 Sr\n0.250002 0.581895 0.584036 Sr\n0.250007 0.999994 0.125014 Ca\n0.249995 0.999992 0.625009 Ca\n0.250003 0.317981 0.216045 Cr\n0.750008 0.682072 0.783954 Cr\n0.249991 0.317987 0.716054 Cr\n0.750004 0.682018 0.283947 Cr\n0.250000 0.112875 0.318579 S\n0.250001 0.112878 0.818580 S\n0.749999 0.887130 0.681408 S\n0.750000 0.887123 0.181413 S\n0.749998 0.300748 0.224645 O\n0.750003 0.300744 0.724644 O\n0.749999 0.697214 0.026336 O\n0.749997 0.697212 0.526348 O\n0.249999 0.302514 0.973796 O\n0.249999 0.302513 0.473794 O\n0.250004 0.699496 0.775238 O\n0.250004 0.699517 0.275229 O\n0.249999 0.434104 0.157987 O\n0.250002 0.434089 0.657991 O\n0.749995 0.565881 0.842013 O\n0.749997 0.565928 0.341991 O\n",
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{
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"structure_string": "Mn8 Cr4 O16\n1.0\n6.051062 0.000000 0.000000\n2.911248 5.335626 0.000000\n2.792685 1.464886 10.026133\nMn Cr O\n8 4 16\ndirect\n0.564683 0.562015 0.811780 Mn\n0.238635 0.261548 0.749740 Mn\n0.929937 0.944027 0.688120 Mn\n0.500000 0.000000 0.500000 Mn\n0.070063 0.055973 0.311880 Mn\n0.435317 0.437985 0.188220 Mn\n0.761365 0.738452 0.250260 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.582907 0.153245 0.616856 O\n0.120479 0.166563 0.626114 O\n0.854722 0.387354 0.390868 O\n0.365682 0.357787 0.396421 O\n0.634318 0.642213 0.603579 O\n0.145278 0.612646 0.609132 O\n0.879521 0.833437 0.373886 O\n0.417093 0.846755 0.383144 O\n0.641711 0.104143 0.108937 O\n0.134315 0.141784 0.103733 O\n0.907560 0.344556 0.883972 O\n0.092440 0.655444 0.116028 O\n0.341050 0.372953 0.873721 O\n0.658950 0.627047 0.126279 O\n0.358289 0.895857 0.891063 O\n0.865685 0.858216 0.896267 O\n",
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]
}