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{
"id": "mp-1180478",
"created_at": "2022-09-04T14:41:49.871955Z",
"structure_string": "Mg4 Cl2 O14\n1.0\n6.679004 0.000000 0.000000\n-0.536132 6.852415 0.000000\n-1.540605 -3.049120 6.756973\nMg Cl O\n4 2 14\ndirect\n0.154378 0.939704 0.385999 Mg\n0.845622 0.060296 0.614001 Mg\n0.194740 0.942859 0.885764 Mg\n0.805260 0.057141 0.114236 Mg\n0.280411 0.500771 0.842679 Cl\n0.719589 0.499229 0.157321 Cl\n0.049698 0.851002 0.083567 O\n0.950302 0.148998 0.916433 O\n0.058361 0.854309 0.587560 O\n0.941639 0.145691 0.412440 O\n0.247651 0.004206 0.175727 O\n0.752349 0.995794 0.824273 O\n0.251489 0.036242 0.678506 O\n0.748511 0.963758 0.321494 O\n0.398264 0.737620 0.886162 O\n0.601736 0.262380 0.113838 O\n0.369573 0.668374 0.352109 O\n0.630427 0.331626 0.647891 O\n0.292661 0.490758 0.336410 O\n0.707339 0.509242 0.663590 O\n",
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{
"id": "mp-772899",
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"structure_string": "Li12 Zr4 O12\n1.0\n9.643916 0.000000 0.000000\n0.000000 9.643916 0.000000\n0.000000 0.000000 3.499614\nLi Zr O\n12 4 12\ndirect\n0.354220 0.086141 0.500000 Li\n0.586141 0.145780 0.000000 Li\n0.173373 0.173373 0.000000 Li\n0.673373 0.326627 0.500000 Li\n0.086141 0.354220 0.500000 Li\n0.854220 0.413859 0.000000 Li\n0.145780 0.586141 0.000000 Li\n0.913859 0.645780 0.500000 Li\n0.326627 0.673373 0.500000 Li\n0.826627 0.826627 0.000000 Li\n0.413859 0.854220 0.000000 Li\n0.645780 0.913859 0.500000 Li\n0.880648 0.119352 0.500000 Zr\n0.380648 0.380648 0.000000 Zr\n0.619352 0.619352 0.000000 Zr\n0.119352 0.880648 0.500000 Zr\n0.105500 0.105500 0.500000 O\n0.670765 0.115711 0.500000 O\n0.384289 0.170765 0.000000 O\n0.884289 0.329235 0.500000 O\n0.170765 0.384289 0.000000 O\n0.605500 0.394500 0.000000 O\n0.394500 0.605500 0.000000 O\n0.829235 0.615711 0.000000 O\n0.115711 0.670765 0.500000 O\n0.615711 0.829235 0.000000 O\n0.329235 0.884289 0.500000 O\n0.894500 0.894500 0.500000 O\n",
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"volume": 325.4820053779914,
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"formula_full": "Li12 Zr4 O12",
"formula_reduced": "Li3ZrO3",
"formula_anonymous": "AB3C3",
"energy": -188.14904269,
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"spacegroup": 136
},
{
"id": "mp-556767",
"created_at": "2022-09-04T14:41:49.928326Z",
"structure_string": "Cl4 F12\n1.0\n4.698805 0.000000 0.000000\n0.000000 6.272029 0.000000\n0.000000 0.000000 9.209027\nCl F\n4 12\ndirect\n0.626254 0.750000 0.156059 Cl\n0.373746 0.250000 0.843941 Cl\n0.873746 0.750000 0.656059 Cl\n0.126254 0.250000 0.343941 Cl\n0.896343 0.750000 0.044113 F\n0.364207 0.971390 0.848187 F\n0.135793 0.971390 0.348187 F\n0.603657 0.750000 0.544113 F\n0.135793 0.528610 0.348187 F\n0.103657 0.250000 0.955887 F\n0.364207 0.528610 0.848187 F\n0.635793 0.471390 0.151813 F\n0.864207 0.471390 0.651813 F\n0.635793 0.028610 0.151813 F\n0.864207 0.028610 0.651813 F\n0.396343 0.250000 0.455887 F\n",
"nsites": 16,
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"elements": [
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"density": 2.262550947815069,
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"volume": 271.3996143623152,
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"formula_full": "Cl4 F12",
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"energy": -45.6352619,
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},
{
"id": "mp-760061",
"created_at": "2022-09-04T14:41:49.798419Z",
"structure_string": "Na2 Mn16 O32\n1.0\n5.924289 0.000000 0.000000\n0.000000 8.379962 0.000000\n0.000000 0.000000 11.858287\nNa Mn O\n2 16 32\ndirect\n0.500000 0.374255 0.000000 Na\n0.000000 0.625745 0.500000 Na\n0.247291 0.995087 0.000000 Mn\n0.252709 0.004913 0.500000 Mn\n0.752709 0.995087 0.000000 Mn\n0.747291 0.004913 0.500000 Mn\n0.000000 0.245174 0.373788 Mn\n0.000000 0.245293 0.872617 Mn\n0.000000 0.245293 0.127383 Mn\n0.000000 0.245174 0.626212 Mn\n0.750000 0.500000 0.750000 Mn\n0.250000 0.500000 0.250000 Mn\n0.750000 0.500000 0.250000 Mn\n0.250000 0.500000 0.750000 Mn\n0.500000 0.754826 0.873788 Mn\n0.500000 0.754826 0.126212 Mn\n0.500000 0.754707 0.627383 Mn\n0.500000 0.754707 0.372617 Mn\n0.000000 0.015344 0.392116 O\n0.000000 0.010672 0.891042 O\n0.000000 0.010672 0.108958 O\n0.000000 0.015344 0.607884 O\n0.784328 0.235101 0.500000 O\n0.788488 0.226125 0.000000 O\n0.215672 0.235101 0.500000 O\n0.211512 0.226125 0.000000 O\n0.781443 0.263989 0.248703 O\n0.218557 0.263989 0.751297 O\n0.781443 0.263989 0.751297 O\n0.218557 0.263989 0.248703 O\n0.000000 0.478087 0.644299 O\n0.000000 0.478087 0.355701 O\n0.000000 0.480076 0.140298 O\n0.000000 0.480076 0.859702 O\n0.500000 0.521913 0.855701 O\n0.500000 0.519924 0.359702 O\n0.500000 0.521913 0.144299 O\n0.500000 0.519924 0.640298 O\n0.281443 0.736011 0.251297 O\n0.718557 0.736011 0.748703 O\n0.281443 0.736011 0.748703 O\n0.718557 0.736011 0.251297 O\n0.288488 0.773875 0.500000 O\n0.284328 0.764899 0.000000 O\n0.715672 0.764899 0.000000 O\n0.711512 0.773875 0.500000 O\n0.500000 0.984656 0.892116 O\n0.500000 0.984656 0.107884 O\n0.500000 0.989328 0.608958 O\n0.500000 0.989328 0.391042 O\n",
"nsites": 50,
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"elements": [
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"chemical_system": "Mn-Na-O",
"density": 4.053183552527069,
"density_atomic": 0.08493168917753303,
"volume": 588.7084135991315,
"volume_molar": 7.090569866580537,
"formula_full": "Na2 Mn16 O32",
"formula_reduced": "NaMn8O16",
"formula_anonymous": "AB8C16",
"energy": -397.64811251,
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"updated_at": "2021-11-28T01:35:26.359000Z",
"spacegroup": 59
},
{
"id": "mp-1185670",
"created_at": "2022-09-04T14:41:49.801547Z",
"structure_string": "Mg16 Al12 Ge1\n1.0\n-5.253985 5.253985 5.253985\n5.253985 -5.253985 5.253985\n5.253985 5.253985 -5.253985\nMg Al Ge\n16 12 1\ndirect\n0.313493 0.598312 0.000000 Mg\n0.598312 0.313493 0.000000 Mg\n0.000000 0.333848 0.000000 Mg\n0.333848 0.000000 0.000000 Mg\n0.401688 0.401688 0.715181 Mg\n0.284819 0.686507 0.686507 Mg\n0.686507 0.284819 0.686507 Mg\n0.666152 0.666152 0.666152 Mg\n0.313493 0.000000 0.598312 Mg\n0.000000 0.313493 0.598312 Mg\n0.715181 0.401688 0.401688 Mg\n0.401688 0.715181 0.401688 Mg\n0.000000 0.000000 0.333848 Mg\n0.598312 0.000000 0.313493 Mg\n0.000000 0.598312 0.313493 Mg\n0.686507 0.686507 0.284819 Mg\n0.630038 0.813271 0.000000 Al\n0.813271 0.630038 0.000000 Al\n0.186729 0.186729 0.816767 Al\n0.000000 0.630038 0.813271 Al\n0.630038 0.000000 0.813271 Al\n0.813271 0.000000 0.630038 Al\n0.000000 0.813271 0.630038 Al\n0.183233 0.369962 0.369962 Al\n0.369962 0.183233 0.369962 Al\n0.816767 0.186729 0.186729 Al\n0.186729 0.816767 0.186729 Al\n0.369962 0.369962 0.183233 Al\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 29,
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"elements": [
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],
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"density": 2.2477984532687354,
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"volume": 580.1315394573058,
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"formula_full": "Mg16 Al12 Ge1",
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"energy": -75.12568184,
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"spacegroup": 217
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{
"id": "mp-1233097",
"created_at": "2022-09-04T14:41:49.805854Z",
"structure_string": "Sr2 Mg1 Ti6 N2 O11\n1.0\n-0.000021 3.917466 0.000096\n-7.639373 1.958953 0.433357\n-2.067215 0.000048 9.690110\nSr Mg Ti N O\n2 1 6 2 11\ndirect\n0.570293 0.856385 0.709741 Sr\n0.422231 0.152534 0.303454 Sr\n0.495757 0.005509 0.012628 Mg\n0.139279 0.718383 0.051240 Ti\n0.155722 0.685460 0.412128 Ti\n0.250525 0.495949 0.750038 Ti\n0.742527 0.511924 0.242242 Ti\n0.841017 0.314878 0.582192 Ti\n0.855924 0.285126 0.959057 Ti\n0.215779 0.565404 0.246598 N\n0.827321 0.342321 0.123349 N\n0.039389 0.918107 0.325817 O\n0.139523 0.717997 0.610433 O\n0.169733 0.657501 0.882590 O\n0.626644 0.743683 0.068343 O\n0.687168 0.622571 0.428529 O\n0.772005 0.453012 0.754795 O\n0.311624 0.373739 0.587014 O\n0.367255 0.262393 0.917976 O\n0.857618 0.281739 0.402702 O\n0.955369 0.085991 0.681734 O\n0.997957 0.001072 0.009241 O\n",
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{
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"created_at": "2022-09-04T14:41:49.808600Z",
"structure_string": "K2 Ag1 Bi1 I6\n1.0\n0.000000 6.077478 6.077478\n6.077478 0.000000 6.077478\n6.077478 6.077478 0.000000\nK Ag Bi I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.746357 0.253643 0.253643 I\n0.253643 0.253643 0.746357 I\n0.253643 0.746357 0.746357 I\n0.253643 0.746357 0.253643 I\n0.746357 0.253643 0.746357 I\n0.746357 0.746357 0.253643 I\n",
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{
"id": "mp-1392819",
"created_at": "2022-09-04T14:41:49.810301Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n-4.968564 0.000000 0.000000\n1.662989 5.576273 0.000000\n-0.078972 -2.978387 -5.037683\nLi Mn Co O\n5 2 1 8\ndirect\n0.496957 0.747264 0.749998 Li\n0.999922 0.494833 0.005955 Li\n0.003587 0.005851 0.497761 Li\n0.502595 0.254133 0.248795 Li\n0.999593 0.497676 0.499602 Li\n0.000624 0.001061 0.001886 Mn\n0.499120 0.740707 0.258800 Mn\n0.492607 0.255264 0.741841 Co\n0.748718 0.651780 0.122355 O\n0.268840 0.395822 0.363184 O\n0.256434 0.886009 0.893641 O\n0.755312 0.124106 0.662819 O\n0.249618 0.878277 0.343484 O\n0.713829 0.618187 0.603602 O\n0.758869 0.100428 0.132663 O\n0.253376 0.348603 0.873615 O\n",
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"formula_full": "Li5 Mn2 Co1 O8",
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{
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{
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"structure_string": "Sb4 O4 F24\n1.0\n-4.836663 4.836663 4.836663\n4.836663 -4.836663 4.836663\n4.836663 4.836663 -4.836663\nSb O F\n4 4 24\ndirect\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.705856 0.014896 0.940205 F\n0.925309 0.485104 0.190960 F\n0.794144 0.734349 0.309040 F\n0.574691 0.765651 0.559795 F\n0.014896 0.940205 0.705856 F\n0.485104 0.190960 0.925309 F\n0.734349 0.309040 0.794144 F\n0.765651 0.559795 0.574691 F\n0.940205 0.705856 0.014896 F\n0.190960 0.925309 0.485104 F\n0.309040 0.794144 0.734349 F\n0.559795 0.574691 0.765651 F\n0.294144 0.985104 0.059795 F\n0.074691 0.514896 0.809040 F\n0.205856 0.265651 0.690960 F\n0.425309 0.234349 0.440205 F\n0.985104 0.059795 0.294144 F\n0.514896 0.809040 0.074691 F\n0.265651 0.690960 0.205856 F\n0.234349 0.440205 0.425309 F\n0.059795 0.294144 0.985104 F\n0.809040 0.074691 0.514896 F\n0.690960 0.205856 0.265651 F\n0.440205 0.425309 0.234349 F\n",
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{
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{
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"structure_string": "Ca2 Mg2 B12 H24 O34\n1.0\n6.700678 0.000000 0.000000\n0.000000 8.337519 0.000000\n0.000000 2.477010 11.542567\nCa Mg B H O\n2 2 12 24 34\ndirect\n0.479110 0.250000 0.500000 Ca\n0.520890 0.750000 0.500000 Ca\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.506226 0.155067 0.231392 B\n0.289015 0.406274 0.224222 B\n0.493774 0.655067 0.231392 B\n0.710985 0.906274 0.224222 B\n0.764787 0.049152 0.384188 B\n0.235213 0.549152 0.384188 B\n0.764787 0.450848 0.615812 B\n0.235213 0.950848 0.615812 B\n0.289015 0.093726 0.775778 B\n0.506226 0.344933 0.768608 B\n0.710985 0.593726 0.775778 B\n0.493774 0.844933 0.768608 B\n0.650989 0.090677 0.026453 H\n0.210174 0.239438 0.069582 H\n0.349011 0.590677 0.026453 H\n0.629334 0.451787 0.099143 H\n0.789826 0.739438 0.069582 H\n0.971874 0.024630 0.220796 H\n0.370666 0.951787 0.099143 H\n0.028126 0.524630 0.220796 H\n0.012133 0.209119 0.349815 H\n0.163341 0.003854 0.440340 H\n0.987867 0.709119 0.349815 H\n0.836659 0.503854 0.440340 H\n0.163341 0.496146 0.559660 H\n0.012133 0.290881 0.650185 H\n0.836659 0.996146 0.559660 H\n0.987867 0.790881 0.650185 H\n0.971874 0.475370 0.779204 H\n0.629334 0.048213 0.900857 H\n0.028126 0.975370 0.779204 H\n0.210174 0.260562 0.930418 H\n0.370666 0.548213 0.900857 H\n0.650989 0.409323 0.973547 H\n0.789826 0.760562 0.930418 H\n0.349011 0.909323 0.973547 H\n0.120001 0.250000 0.000000 O\n0.722911 0.408613 0.046716 O\n0.879999 0.750000 0.000000 O\n0.548309 0.028621 0.175518 O\n0.277089 0.908613 0.046716 O\n0.343266 0.251666 0.190848 O\n0.095632 0.463850 0.167728 O\n0.451691 0.528621 0.175518 O\n0.656734 0.751666 0.190848 O\n0.904368 0.963850 0.167728 O\n0.619824 0.178045 0.324147 O\n0.976272 0.094781 0.354848 O\n0.271692 0.392062 0.349045 O\n0.380176 0.678045 0.324147 O\n0.023728 0.594781 0.354848 O\n0.728308 0.892062 0.349045 O\n0.718512 0.031179 0.508511 O\n0.718512 0.468821 0.491489 O\n0.281488 0.531179 0.508511 O\n0.281488 0.968821 0.491489 O\n0.271692 0.107938 0.650955 O\n0.976272 0.405219 0.645152 O\n0.619824 0.321955 0.675853 O\n0.728308 0.607938 0.650955 O\n0.023728 0.905219 0.645152 O\n0.380176 0.821955 0.675853 O\n0.095632 0.036150 0.832272 O\n0.343266 0.248334 0.809152 O\n0.548309 0.471379 0.824482 O\n0.904368 0.536150 0.832272 O\n0.656734 0.748334 0.809152 O\n0.722911 0.091387 0.953284 O\n0.451691 0.971379 0.824482 O\n0.277089 0.591387 0.953284 O\n",
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],
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"formula_full": "Ca2 Mg2 B12 H24 O34",
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}
]
}