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{
"id": "mp-1182725",
"created_at": "2022-09-04T14:43:08.733263Z",
"structure_string": "K21 Tl7 Cl42 O14\n1.0\n-7.708936 7.708936 10.353996\n7.708936 -7.708936 10.353996\n7.708936 7.708936 -10.353996\nK Tl Cl O\n21 7 42 14\ndirect\n0.500000 0.500000 0.000000 K\n0.198890 0.198890 0.397780 K\n0.801110 0.801110 0.602220 K\n0.198890 0.801110 0.000000 K\n0.801110 0.198890 0.000000 K\n0.861739 0.146252 0.284514 K\n0.861739 0.577225 0.715486 K\n0.146252 0.861739 0.284514 K\n0.577225 0.861739 0.715486 K\n0.138261 0.853748 0.715486 K\n0.138261 0.422775 0.284514 K\n0.853748 0.138261 0.715486 K\n0.422775 0.138261 0.284514 K\n0.622311 0.903028 0.280717 K\n0.622311 0.341594 0.719283 K\n0.903028 0.622311 0.280717 K\n0.341594 0.622311 0.719283 K\n0.377689 0.096972 0.719283 K\n0.377689 0.658406 0.280717 K\n0.096972 0.377689 0.719283 K\n0.658406 0.377689 0.280717 K\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.500000 Tl\n0.500000 0.500000 0.500000 Tl\n0.000000 0.500000 0.000000 Tl\n0.500000 0.000000 0.000000 Tl\n0.884296 0.884296 0.000000 Cl\n0.115704 0.115704 0.000000 Cl\n0.181209 0.000000 0.181209 Cl\n0.818791 0.000000 0.818791 Cl\n0.000000 0.818791 0.818791 Cl\n0.000000 0.181209 0.181209 Cl\n0.877003 0.377003 0.500000 Cl\n0.377003 0.877003 0.500000 Cl\n0.122997 0.622997 0.500000 Cl\n0.622997 0.122997 0.500000 Cl\n0.385158 0.129931 0.515089 Cl\n0.614842 0.870069 0.484911 Cl\n0.385158 0.870069 0.255227 Cl\n0.614842 0.129931 0.744773 Cl\n0.129931 0.614842 0.744773 Cl\n0.870069 0.385158 0.255227 Cl\n0.129931 0.385158 0.515089 Cl\n0.870069 0.614842 0.484911 Cl\n0.818703 0.495472 0.000000 Cl\n0.495472 0.818703 0.000000 Cl\n0.818703 0.818703 0.323231 Cl\n0.495472 0.495472 0.676769 Cl\n0.181297 0.504528 0.000000 Cl\n0.504528 0.181297 0.000000 Cl\n0.181297 0.181297 0.676769 Cl\n0.504528 0.504528 0.323231 Cl\n0.007418 0.674646 0.000000 Cl\n0.674646 0.007418 0.000000 Cl\n0.007418 0.007418 0.332772 Cl\n0.674646 0.674646 0.667228 Cl\n0.992582 0.325354 0.000000 Cl\n0.325354 0.992582 0.000000 Cl\n0.992582 0.992582 0.667228 Cl\n0.325354 0.325354 0.332772 Cl\n0.119252 0.619252 0.238504 Cl\n0.380748 0.880748 0.761496 Cl\n0.119252 0.880748 0.500000 Cl\n0.380748 0.619252 0.500000 Cl\n0.619252 0.380748 0.500000 Cl\n0.880748 0.119252 0.500000 Cl\n0.619252 0.119252 0.238504 Cl\n0.880748 0.380748 0.761496 Cl\n0.623098 0.623098 0.000000 O\n0.376902 0.376902 0.000000 O\n0.688243 0.500000 0.188243 O\n0.311757 0.500000 0.811757 O\n0.500000 0.311757 0.811757 O\n0.500000 0.688243 0.188243 O\n0.741144 0.808561 0.067417 O\n0.741144 0.673727 0.932583 O\n0.808561 0.741144 0.067417 O\n0.673727 0.741144 0.932583 O\n0.258856 0.191439 0.932583 O\n0.258856 0.326273 0.067417 O\n0.191439 0.258856 0.932583 O\n0.326273 0.258856 0.067417 O\n",
"nsites": 84,
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"elements": [
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"density_atomic": 0.034128910270917065,
"volume": 2461.2564343016998,
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"formula_full": "K21 Tl7 Cl42 O14",
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"spacegroup": 139
},
{
"id": "mp-1373337",
"created_at": "2022-09-04T14:43:08.738252Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.140057 0.000000 0.000000\n-1.817284 5.539796 0.000000\n-0.932938 -3.086075 9.821329\nLi Mn Co O\n9 2 5 16\ndirect\n0.378571 0.806193 0.122157 Li\n0.122912 0.940480 0.371838 Li\n0.881377 0.070960 0.620509 Li\n0.624292 0.199955 0.881489 Li\n0.378718 0.319601 0.123948 Li\n0.124982 0.434660 0.372837 Li\n0.878260 0.558796 0.623000 Li\n0.610085 0.671399 0.884673 Li\n0.999468 0.495977 0.002141 Li\n0.005679 0.001135 0.002196 Mn\n0.243112 0.874830 0.752261 Mn\n0.752666 0.122020 0.248777 Co\n0.493764 0.252403 0.498233 Co\n0.245639 0.381526 0.751022 Co\n0.751966 0.614694 0.250344 Co\n0.500311 0.750178 0.500225 Co\n0.707842 0.671821 0.065818 O\n0.485641 0.781614 0.312530 O\n0.197555 0.926449 0.569062 O\n0.967266 0.037540 0.813705 O\n0.720733 0.140148 0.066078 O\n0.433577 0.273631 0.323279 O\n0.206233 0.431840 0.568153 O\n0.971180 0.544069 0.803475 O\n0.076172 0.967777 0.173451 O\n0.786794 0.071081 0.435626 O\n0.525058 0.221928 0.683703 O\n0.299311 0.329843 0.930050 O\n0.016478 0.451065 0.197895 O\n0.795231 0.575340 0.434258 O\n0.522625 0.723013 0.689594 O\n0.296502 0.858034 0.927675 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.292954720366958,
"density_atomic": 0.11442423336739624,
"volume": 279.6610390847329,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -176.79809059,
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"updated_at": "2021-11-28T01:36:11.068000Z",
"spacegroup": 1
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{
"id": "mp-755010",
"created_at": "2022-09-04T14:43:08.740315Z",
"structure_string": "K1 Yb1 O2\n1.0\n6.211406 -1.751618 0.000000\n6.211406 1.751618 0.000000\n5.717450 0.000000 2.993411\nK Yb O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Yb\n0.230603 0.230603 0.230603 O\n0.769397 0.769397 0.769397 O\n",
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"elements": [
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],
"chemical_system": "K-O-Yb",
"density": 6.223822758362563,
"density_atomic": 0.061409325709371285,
"volume": 65.13668655035542,
"volume_molar": 9.80655737615598,
"formula_full": "K1 Yb1 O2",
"formula_reduced": "KYbO2",
"formula_anonymous": "ABC2",
"energy": -21.80978206,
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"updated_at": "2021-11-28T01:36:06.876000Z",
"spacegroup": 166
},
{
"id": "mp-1025364",
"created_at": "2022-09-04T14:43:08.750300Z",
"structure_string": "Dy1 Ti2 Ga4\n1.0\n-3.393398 3.393398 2.720910\n3.393398 -3.393398 2.720910\n3.393398 3.393398 -2.720910\nDy Ti Ga\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.250000 0.750000 0.500000 Ti\n0.750000 0.250000 0.500000 Ti\n0.302367 0.302367 0.604735 Ga\n0.697633 0.697633 0.395265 Ga\n0.697633 0.302367 0.000000 Ga\n0.302367 0.697633 0.000000 Ga\n",
"nsites": 7,
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"elements": [
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],
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"volume": 125.32674699802604,
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"formula_full": "Dy1 Ti2 Ga4",
"formula_reduced": "Dy(TiGa2)2",
"formula_anonymous": "AB2C4",
"energy": -36.25672501,
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{
"id": "mp-1210893",
"created_at": "2022-09-04T14:43:08.754484Z",
"structure_string": "Lu2 Al20 Fe4\n1.0\n4.467998 -5.049906 0.000000\n4.467998 5.049906 0.000000\n0.000000 0.000000 8.950165\nLu Al Fe\n2 20 4\ndirect\n0.873101 0.126899 0.750000 Lu\n0.126899 0.873101 0.250000 Lu\n0.625910 0.374090 0.548615 Al\n0.374090 0.625910 0.451385 Al\n0.374090 0.625910 0.048615 Al\n0.625910 0.374090 0.951385 Al\n0.227188 0.227188 0.500000 Al\n0.772812 0.772812 0.500000 Al\n0.772812 0.772812 0.000000 Al\n0.227188 0.227188 0.000000 Al\n0.843214 0.156786 0.096467 Al\n0.156786 0.843214 0.903533 Al\n0.156786 0.843214 0.596467 Al\n0.843214 0.156786 0.403533 Al\n0.865131 0.583250 0.750000 Al\n0.134869 0.416750 0.250000 Al\n0.416750 0.134869 0.750000 Al\n0.583250 0.865131 0.250000 Al\n0.220180 0.477718 0.750000 Al\n0.779820 0.522282 0.250000 Al\n0.522282 0.779820 0.750000 Al\n0.477718 0.220180 0.250000 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n",
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"formula_full": "Lu2 Al20 Fe4",
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{
"id": "mp-1185292",
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"structure_string": "Li1 Ac2 Sn1\n1.0\n0.000000 4.054810 4.054810\n4.054810 0.000000 4.054810\n4.054810 4.054810 0.000000\nLi Ac Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Li1 Ac2 Sn1",
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{
"id": "mp-972510",
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"structure_string": "Sm1 Tm1 Rh2\n1.0\n0.000000 3.442831 3.442831\n3.442831 0.000000 3.442831\n3.442831 3.442831 0.000000\nSm Tm Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
"id": "mp-686280",
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"structure_string": "Nd12 Al3 Si15 N21 O21\n1.0\n6.856039 0.000000 0.000000\n-0.170541 6.957397 0.000000\n-0.877570 -1.504187 20.489285\nNd Al Si N O\n12 3 15 21 21\ndirect\n0.275873 0.392326 0.723733 Nd\n0.297204 0.411078 0.415689 Nd\n0.673722 0.378608 0.910875 Nd\n0.718862 0.418220 0.580510 Nd\n0.363589 0.363112 0.097715 Nd\n0.732637 0.327486 0.271114 Nd\n0.170440 0.627635 0.887150 Nd\n0.184332 0.622965 0.578333 Nd\n0.815421 0.676119 0.425491 Nd\n0.762926 0.630092 0.735941 Nd\n0.821589 0.582735 0.111836 Nd\n0.250043 0.634943 0.253056 Nd\n0.014015 0.929340 0.667363 Al\n0.646438 0.803898 0.995400 Al\n0.623063 0.799172 0.302469 Al\n0.033887 0.028572 0.986869 Si\n0.546292 0.925052 0.862109 Si\n0.981611 0.044487 0.348270 Si\n0.366877 0.847535 0.703036 Si\n0.358791 0.868091 0.382751 Si\n0.586010 0.834102 0.604657 Si\n0.291598 0.852038 0.020808 Si\n0.160545 0.150460 0.863629 Si\n0.075955 0.165710 0.554011 Si\n0.890122 0.181284 0.795140 Si\n0.097659 0.142701 0.200282 Si\n0.878709 0.240348 0.459892 Si\n0.852775 0.097271 0.116244 Si\n0.499622 0.090429 0.503081 Si\n0.460207 0.934186 0.160810 Si\n0.514846 0.490447 0.663059 N\n0.562887 0.550234 0.334870 N\n0.457777 0.622600 0.805275 N\n0.537687 0.185003 0.180216 N\n0.624533 0.264411 0.466982 N\n0.687491 0.274740 0.141482 N\n0.080536 0.684364 0.013591 N\n0.149817 0.710258 0.697206 N\n0.543406 0.672562 0.871960 N\n0.489670 0.706526 0.522646 N\n0.500442 0.809168 0.777798 N\n0.811916 0.754518 0.626242 N\n0.925569 0.792959 0.971540 N\n0.006826 0.781551 0.325618 N\n0.156262 0.694125 0.369053 N\n0.602441 0.773676 0.208438 N\n0.477720 0.855265 0.466646 N\n0.471853 0.664327 0.153794 N\n0.914741 0.425198 0.817031 N\n0.989375 0.476730 0.491052 N\n0.119774 0.377661 0.176959 N\n0.639977 0.539163 0.014633 O\n0.022182 0.189038 0.930355 O\n0.870905 0.078524 0.721100 O\n0.325705 0.327489 0.873034 O\n0.057591 0.328149 0.618526 O\n0.941870 0.295422 0.381007 O\n0.294460 0.213945 0.518935 O\n0.049470 0.171478 0.277818 O\n0.955714 0.175300 0.049572 O\n0.682349 0.109784 0.830675 O\n0.907898 0.000679 0.428604 O\n0.723127 0.902045 0.085741 O\n0.291798 0.955271 0.869572 O\n0.114173 0.959820 0.586097 O\n0.253696 0.957046 0.205786 O\n0.622579 0.006742 0.940031 O\n0.599956 0.059826 0.576910 O\n0.743399 0.027455 0.312079 O\n0.269418 0.063130 0.708816 O\n0.238109 0.077525 0.380303 O\n0.339241 0.995851 0.090684 O\n",
"nsites": 72,
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"formula_full": "Nd12 Al3 Si15 N21 O21",
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},
{
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{
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}