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{
"id": "mp-1210818",
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"structure_string": "Lu6 F18\n1.0\n3.343926 -5.791850 0.000000\n3.343926 5.791850 0.000000\n0.000000 0.000000 6.823228\nLu F\n6 18\ndirect\n0.346634 0.000000 0.750000 Lu\n0.653366 0.000000 0.250000 Lu\n0.000000 0.346634 0.750000 Lu\n0.000000 0.653366 0.250000 Lu\n0.653366 0.653366 0.750000 Lu\n0.346634 0.346634 0.250000 Lu\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n0.333333 0.666667 0.688933 F\n0.666667 0.333333 0.311067 F\n0.666667 0.333333 0.811067 F\n0.333333 0.666667 0.188933 F\n0.375434 0.302261 0.575865 F\n0.624566 0.697739 0.424135 F\n0.697739 0.073174 0.575865 F\n0.302261 0.375434 0.924135 F\n0.302261 0.926826 0.424135 F\n0.697739 0.624566 0.075865 F\n0.926826 0.624566 0.575865 F\n0.073174 0.697739 0.924135 F\n0.073174 0.375434 0.424135 F\n0.926826 0.302261 0.075865 F\n0.624566 0.926826 0.924135 F\n0.375434 0.073174 0.075865 F\n",
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{
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"structure_string": "Ta4 Cr2 N2 O10\n1.0\n4.765920 -0.005233 -0.008788\n-0.005238 4.765833 0.008777\n-0.017116 0.017092 9.238787\nTa Cr N O\n4 2 2 10\ndirect\n0.988266 0.011739 0.343597 Ta\n0.992472 0.007538 0.672958 Ta\n0.495668 0.504331 0.166859 Ta\n0.479534 0.520463 0.830031 Ta\n0.502658 0.497370 0.499217 Cr\n0.003230 0.996779 0.999998 Cr\n0.198043 0.801956 0.833016 N\n0.803339 0.196661 0.497530 N\n0.196280 0.803721 0.497852 O\n0.204686 0.795265 0.165119 O\n0.805813 0.194186 0.168894 O\n0.805539 0.194464 0.831841 O\n0.307104 0.300121 0.327527 O\n0.699877 0.692897 0.327527 O\n0.306909 0.301253 0.668242 O\n0.698748 0.693093 0.668244 O\n0.313209 0.301372 0.000775 O\n0.698623 0.686793 0.000775 O\n",
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"formula_full": "Ta4 Cr2 N2 O10",
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{
"id": "mp-26163",
"created_at": "2022-09-04T14:46:57.148448Z",
"structure_string": "Li6 Cr9 P8 O32\n1.0\n9.205354 0.000000 0.000000\n-3.353827 8.407956 0.000000\n-1.478852 -2.848380 8.353739\nLi Cr P O\n6 9 8 32\ndirect\n0.004396 0.897479 0.644110 Li\n0.995604 0.102521 0.355890 Li\n0.732191 0.249459 0.959894 Li\n0.650207 0.685436 0.694195 Li\n0.349793 0.314564 0.305805 Li\n0.267809 0.750541 0.040106 Li\n0.935124 0.724786 0.210201 Cr\n0.570033 0.125077 0.285679 Cr\n0.563422 0.308059 0.658254 Cr\n0.500000 0.500000 0.000000 Cr\n0.436578 0.691941 0.341746 Cr\n0.000000 0.000000 0.000000 Cr\n0.429967 0.874923 0.714321 Cr\n0.064876 0.275214 0.789799 Cr\n0.000000 0.500000 0.500000 Cr\n0.279478 0.953832 0.407977 P\n0.088781 0.372202 0.161310 P\n0.281005 0.442547 0.654488 P\n0.348673 0.115054 0.961382 P\n0.651327 0.884946 0.038618 P\n0.718995 0.557453 0.345512 P\n0.911219 0.627798 0.838690 P\n0.720522 0.046168 0.592023 P\n0.909079 0.786963 0.796909 O\n0.683454 0.173316 0.711493 O\n0.880564 0.044959 0.676253 O\n0.598379 0.831172 0.852509 O\n0.755206 0.424160 0.405032 O\n0.868742 0.732375 0.421733 O\n0.662437 0.064669 0.105198 O\n0.732897 0.083871 0.434348 O\n0.978825 0.534681 0.723463 O\n0.119436 0.955041 0.323747 O\n0.021133 0.688139 0.012891 O\n0.021175 0.465319 0.276537 O\n0.267103 0.916129 0.565652 O\n0.337563 0.935331 0.894802 O\n0.131258 0.267625 0.578267 O\n0.244794 0.575840 0.594968 O\n0.703823 0.524824 0.160207 O\n0.316546 0.826684 0.288507 O\n0.296177 0.475176 0.839793 O\n0.176139 0.108599 0.902604 O\n0.268543 0.482285 0.170807 O\n0.090921 0.213037 0.203091 O\n0.575618 0.867039 0.556448 O\n0.439588 0.445327 0.618265 O\n0.470728 0.250318 0.906554 O\n0.529272 0.749682 0.093446 O\n0.560412 0.554673 0.381735 O\n0.424382 0.132961 0.443552 O\n0.401621 0.168828 0.147491 O\n0.731457 0.517715 0.829193 O\n0.823861 0.891401 0.097396 O\n0.978867 0.311861 0.987109 O\n",
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"formula_full": "Li6 Cr9 P8 O32",
"formula_reduced": "Li6Cr9(PO4)8",
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"spacegroup": 2
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{
"id": "mp-755391",
"created_at": "2022-09-04T14:46:59.768040Z",
"structure_string": "Ba2 Na4 O4\n1.0\n1.902498 -6.601426 0.000000\n1.902498 6.601426 0.000000\n0.000000 0.000000 7.873320\nBa Na O\n2 4 4\ndirect\n0.807109 0.192891 0.066500 Ba\n0.192891 0.807109 0.566500 Ba\n0.943640 0.056360 0.610062 Na\n0.575820 0.424180 0.856786 Na\n0.056360 0.943640 0.110062 Na\n0.424180 0.575820 0.356786 Na\n0.811612 0.188388 0.411398 O\n0.544450 0.455550 0.570145 O\n0.455550 0.544450 0.070145 O\n0.188388 0.811612 0.911398 O\n",
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"formula_full": "Ba2 Na4 O4",
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{
"id": "mp-1223134",
"created_at": "2022-09-04T14:47:03.090380Z",
"structure_string": "La3 Y1 Sc4 O12\n1.0\n8.135447 0.000000 0.000000\n0.000000 5.670495 0.000000\n0.000000 0.025871 5.832843\nLa Y Sc O\n3 1 4 12\ndirect\n0.000000 0.988086 0.046081 La\n0.500000 0.488098 0.454184 La\n0.500000 0.013406 0.952641 La\n0.000000 0.513336 0.553151 Y\n0.247489 0.498937 0.999555 Sc\n0.753075 0.000635 0.500373 Sc\n0.752511 0.498937 0.999555 Sc\n0.246925 0.000635 0.500373 Sc\n0.000000 0.399546 0.948643 O\n0.000000 0.124177 0.464747 O\n0.500000 0.602396 0.036239 O\n0.500000 0.899724 0.534590 O\n0.303663 0.198763 0.200304 O\n0.697308 0.298372 0.702304 O\n0.807375 0.795466 0.795346 O\n0.186963 0.693442 0.306980 O\n0.192625 0.795466 0.795346 O\n0.813037 0.693442 0.306980 O\n0.696337 0.198763 0.200304 O\n0.302692 0.298372 0.702304 O\n",
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"formula_full": "La3 Y1 Sc4 O12",
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{
"id": "mp-760290",
"created_at": "2022-09-04T14:46:58.484790Z",
"structure_string": "Li4 Mn3 Fe3 W2 O16\n1.0\n5.939559 0.050035 -0.107758\n-2.926413 5.073187 0.001368\n-0.174400 -0.098148 9.755665\nLi Mn Fe W O\n4 3 3 2 16\ndirect\n0.324580 0.662490 0.903469 Li\n0.010532 0.005120 0.988070 Li\n0.007288 0.003630 0.489943 Li\n0.658104 0.329147 0.409866 Li\n0.659921 0.829909 0.210434 Mn\n0.824278 0.659714 0.715577 Mn\n0.824513 0.164609 0.715412 Mn\n0.170119 0.822250 0.218977 Fe\n0.170422 0.347976 0.219000 Fe\n0.340664 0.170392 0.711918 Fe\n0.328337 0.664364 0.488245 W\n0.644746 0.322390 0.988474 W\n0.210255 0.854708 0.592592 O\n0.030815 0.515232 0.362583 O\n0.341662 0.670967 0.109459 O\n0.989666 0.994735 0.298158 O\n0.011838 0.005958 0.799077 O\n0.209893 0.355469 0.592530 O\n0.486080 0.962270 0.352168 O\n0.486091 0.523857 0.351928 O\n0.347916 0.174158 0.090696 O\n0.676544 0.837895 0.594603 O\n0.495654 0.460110 0.845477 O\n0.496168 0.035785 0.845607 O\n0.658637 0.329210 0.616220 O\n0.821890 0.657153 0.078201 O\n0.951243 0.475805 0.840883 O\n0.822145 0.164999 0.078275 O\n",
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{
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"structure_string": "Ba4 Mg6 F20\n1.0\n3.016340 9.371967 0.000000\n-3.016340 9.371967 0.000000\n0.000000 2.969602 7.350525\nBa Mg F\n4 6 20\ndirect\n0.283759 0.283759 0.315201 Ba\n0.716241 0.716241 0.684799 Ba\n0.386288 0.386288 0.719071 Ba\n0.613712 0.613712 0.280929 Ba\n0.074235 0.074235 0.545889 Mg\n0.925765 0.925765 0.454111 Mg\n0.177085 0.177085 0.985700 Mg\n0.822915 0.822915 0.014300 Mg\n0.746034 0.253966 0.000000 Mg\n0.253966 0.746034 0.000000 Mg\n0.857868 0.363691 0.975279 F\n0.636309 0.142132 0.024721 F\n0.142132 0.636309 0.024721 F\n0.363691 0.857868 0.975279 F\n0.910395 0.386486 0.525359 F\n0.613514 0.089605 0.474641 F\n0.089605 0.613514 0.474641 F\n0.386486 0.910395 0.525359 F\n0.022386 0.022386 0.818196 F\n0.977614 0.977614 0.181804 F\n0.134355 0.134355 0.256506 F\n0.865645 0.865645 0.743494 F\n0.236345 0.236345 0.722004 F\n0.763655 0.763655 0.277996 F\n0.517101 0.517101 0.820767 F\n0.482899 0.482899 0.179233 F\n0.781216 0.218784 0.500000 F\n0.218784 0.781216 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
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"formula_full": "Ba4 Mg6 F20",
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{
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"structure_string": "Rb1 In5 S8\n1.0\n1.963481 9.653878 0.000000\n-1.963481 9.653878 0.000000\n0.000000 1.995749 9.182384\nRb In S\n1 5 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.288285 0.288285 0.339173 In\n0.352534 0.352534 0.918896 In\n0.647466 0.647466 0.081104 In\n0.711715 0.711715 0.660827 In\n0.000000 0.000000 0.000000 In\n0.165857 0.165857 0.520371 S\n0.073667 0.073667 0.207231 S\n0.926333 0.926333 0.792769 S\n0.416255 0.416255 0.129653 S\n0.583745 0.583745 0.870347 S\n0.236284 0.236284 0.847339 S\n0.763716 0.763716 0.152661 S\n0.834143 0.834143 0.479629 S\n",
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"formula_full": "Rb1 In5 S8",
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{
"id": "mp-1205335",
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"structure_string": "Rb2 Ag6 S4\n1.0\n2.172058 8.111093 0.000000\n-2.172058 8.111093 0.000000\n0.000000 3.756565 8.151133\nRb Ag S\n2 6 4\ndirect\n0.134536 0.134536 0.955487 Rb\n0.865464 0.865464 0.044513 Rb\n0.598386 0.598386 0.346372 Ag\n0.401614 0.401614 0.653628 Ag\n0.687375 0.687375 0.583201 Ag\n0.312625 0.312625 0.416799 Ag\n0.057289 0.057289 0.600215 Ag\n0.942711 0.942711 0.399785 Ag\n0.196833 0.196833 0.303025 S\n0.803167 0.803167 0.696975 S\n0.517451 0.517451 0.774713 S\n0.482549 0.482549 0.225287 S\n",
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{
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"structure_string": "Li3 Mn2 P2 C2 O14\n1.0\n5.063161 0.000000 0.000000\n-0.022867 6.475834 0.000000\n-0.598481 -0.136624 8.292285\nLi Mn P C O\n3 2 2 2 14\ndirect\n0.760292 0.537643 0.265155 Li\n0.246588 0.485778 0.746727 Li\n0.244234 0.018059 0.747849 Li\n0.201583 0.244713 0.330043 Mn\n0.790638 0.749705 0.663783 Mn\n0.276894 0.746807 0.419660 P\n0.729244 0.253241 0.577529 P\n0.282533 0.256551 0.046604 C\n0.709721 0.744263 0.949055 C\n0.046344 0.244623 0.098497 O\n0.664508 0.723463 0.090597 O\n0.468104 0.266000 0.165254 O\n0.204586 0.938808 0.323900 O\n0.168321 0.560615 0.317244 O\n0.844749 0.265603 0.411238 O\n0.582786 0.720893 0.456622 O\n0.418924 0.254110 0.549941 O\n0.157478 0.749871 0.588845 O\n0.827493 0.061922 0.672003 O\n0.827378 0.437543 0.687213 O\n0.519024 0.753319 0.828119 O\n0.328924 0.256461 0.899774 O\n0.945556 0.756192 0.891408 O\n",
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],
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"formula_full": "Li3 Mn2 P2 C2 O14",
"formula_reduced": "Li3Mn2P2(CO7)2",
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{
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"structure_string": "Ti6 Al16 Co7\n1.0\n-5.885379 -5.885379 0.000000\n-5.885379 0.000000 -5.885379\n0.000000 -5.885379 -5.885379\nTi Al Co\n6 16 7\ndirect\n0.690582 0.309418 0.309418 Ti\n0.690582 0.309418 0.690582 Ti\n0.690582 0.690582 0.309418 Ti\n0.309418 0.690582 0.690582 Ti\n0.309418 0.690582 0.309418 Ti\n0.309418 0.309418 0.690582 Ti\n0.643645 0.118785 0.118785 Al\n0.118785 0.643645 0.118785 Al\n0.118785 0.118785 0.643645 Al\n0.118785 0.118785 0.118785 Al\n0.356355 0.881215 0.881215 Al\n0.881215 0.356355 0.881215 Al\n0.881215 0.881215 0.356355 Al\n0.881215 0.881215 0.881215 Al\n0.981249 0.339584 0.339584 Al\n0.339584 0.981249 0.339584 Al\n0.339584 0.339584 0.981249 Al\n0.339584 0.339584 0.339584 Al\n0.018751 0.660416 0.660416 Al\n0.660416 0.018751 0.660416 Al\n0.660416 0.660416 0.018751 Al\n0.660416 0.660416 0.660416 Al\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
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"elements": [
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],
"chemical_system": "Al-Co-Ti",
"density": 4.608153463441503,
"density_atomic": 0.07112867135300832,
"volume": 407.7118192757227,
"volume_molar": 8.466544707565804,
"formula_full": "Ti6 Al16 Co7",
"formula_reduced": "Ti6Al16Co7",
"formula_anonymous": "A6B7C16",
"energy": -171.90485477,
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"updated_at": "2021-11-28T01:37:49.860000Z",
"spacegroup": 225
},
{
"id": "mp-1213293",
"created_at": "2022-09-04T14:47:03.312740Z",
"structure_string": "Cs2 Tb2 Mo4 O16\n1.0\n5.116512 0.000000 0.000000\n0.000000 8.414686 0.000000\n0.000000 0.000000 9.724340\nCs Tb Mo O\n2 2 4 16\ndirect\n0.000000 0.250000 0.500000 Cs\n0.000000 0.750000 0.500000 Cs\n0.000000 0.250000 0.000000 Tb\n0.000000 0.750000 0.000000 Tb\n0.525185 0.000000 0.191478 Mo\n0.474815 0.000000 0.808522 Mo\n0.474815 0.500000 0.191478 Mo\n0.525185 0.500000 0.808522 Mo\n0.248835 0.000000 0.068197 O\n0.751165 0.000000 0.931803 O\n0.751165 0.500000 0.068197 O\n0.248835 0.500000 0.931803 O\n0.260369 0.329259 0.179489 O\n0.739631 0.670741 0.820511 O\n0.739631 0.329259 0.820511 O\n0.739631 0.170741 0.179489 O\n0.260369 0.670741 0.179489 O\n0.260369 0.829259 0.820511 O\n0.260369 0.170741 0.820511 O\n0.739631 0.829259 0.179489 O\n0.388927 0.000000 0.357286 O\n0.611073 0.000000 0.642714 O\n0.611073 0.500000 0.357286 O\n0.388927 0.500000 0.642714 O\n",
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Cs-Mo-O-Tb",
"density": 4.8523239579063,
"density_atomic": 0.05732435740103928,
"volume": 418.67019689548033,
"volume_molar": 10.505378573839572,
"formula_full": "Cs2 Tb2 Mo4 O16",
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"updated_at": "2021-11-28T01:37:49.861000Z",
"spacegroup": 49
}
]
}