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{
"id": "mp-684782",
"created_at": "2022-09-04T14:44:10.858672Z",
"structure_string": "Cs2 Ti2 Mn2 O2 F10\n1.0\n2.134787 6.038122 3.697542\n-2.179592 -6.122237 3.860766\n4.433235 -6.122202 0.042810\nCs Ti Mn O F\n2 2 2 2 10\ndirect\n0.120132 0.370134 0.370139 Cs\n0.879867 0.629868 0.629869 Cs\n0.000018 0.000005 0.000029 Ti\n0.499990 0.000005 0.999980 Ti\n0.499938 0.499946 0.999946 Mn\n0.500023 0.000008 0.500012 Mn\n0.774213 0.024219 0.024217 O\n0.225779 0.975782 0.975785 O\n0.581502 0.331495 0.331507 F\n0.418506 0.668513 0.668502 F\n0.845865 0.690187 0.054291 F\n0.398608 0.690184 0.054293 F\n0.845879 0.054300 0.690181 F\n0.601401 0.945707 0.309821 F\n0.398605 0.054291 0.690177 F\n0.601391 0.309824 0.945713 F\n0.154142 0.945708 0.309830 F\n0.154140 0.309825 0.945709 F\n",
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{
"id": "mp-1225640",
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"structure_string": "Dy1 Ga3 Ni1\n1.0\n4.156037 0.000000 0.000000\n0.000000 4.156037 0.000000\n2.078019 2.078019 5.098986\nDy Ga Ni\n1 3 1\ndirect\n0.009819 0.009819 0.980362 Dy\n0.596112 0.596112 0.807776 Ga\n0.761083 0.261083 0.477833 Ga\n0.261083 0.761083 0.477833 Ga\n0.371902 0.371902 0.256196 Ni\n",
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"formula_full": "Dy1 Ga3 Ni1",
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"energy": -22.34173488,
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"updated_at": "2021-11-28T01:36:23.143000Z",
"spacegroup": 107
},
{
"id": "mp-1022611",
"created_at": "2022-09-04T14:44:08.262915Z",
"structure_string": "Mg12 Zn2 Sn2\n1.0\n5.066990 0.000000 0.000000\n0.000000 6.276454 0.000000\n0.000000 0.000000 11.130103\nMg Zn Sn\n12 2 2\ndirect\n0.000000 0.247327 0.081960 Mg\n0.000000 0.752673 0.081960 Mg\n0.000000 0.000000 0.331167 Mg\n0.500000 0.743401 0.410743 Mg\n0.500000 0.256599 0.410743 Mg\n0.500000 0.000000 0.166021 Mg\n0.000000 0.747327 0.581960 Mg\n0.000000 0.252673 0.581960 Mg\n0.000000 0.500000 0.831167 Mg\n0.500000 0.243401 0.910743 Mg\n0.500000 0.756599 0.910743 Mg\n0.500000 0.500000 0.666021 Mg\n0.000000 0.500000 0.354082 Zn\n0.000000 0.000000 0.854082 Zn\n0.500000 0.500000 0.163323 Sn\n0.500000 0.000000 0.663323 Sn\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Mg-Sn-Zn",
"density": 3.095724674712635,
"density_atomic": 0.045201869990252525,
"volume": 353.9676567241641,
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"formula_full": "Mg12 Zn2 Sn2",
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"spacegroup": 38
},
{
"id": "mp-1096809",
"created_at": "2022-09-04T14:44:08.263565Z",
"structure_string": "Al8 Zn4 S16\n1.0\n5.910544 0.000000 0.000000\n0.000000 7.221810 0.000000\n0.000000 0.000000 12.474986\nAl Zn S\n8 4 16\ndirect\n0.589489 0.750000 0.085331 Al\n0.910511 0.750000 0.585331 Al\n0.410511 0.250000 0.914669 Al\n0.089489 0.250000 0.414669 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.003717 0.750000 0.266149 Zn\n0.496283 0.750000 0.766149 Zn\n0.996283 0.250000 0.733851 Zn\n0.503717 0.250000 0.233851 Zn\n0.208868 0.750000 0.086059 S\n0.291132 0.750000 0.586059 S\n0.791132 0.250000 0.913941 S\n0.708868 0.250000 0.413941 S\n0.731874 0.750000 0.424148 S\n0.768126 0.750000 0.924148 S\n0.268126 0.250000 0.575852 S\n0.231874 0.250000 0.075852 S\n0.759904 0.503203 0.159981 S\n0.740096 0.996797 0.659981 S\n0.240096 0.003203 0.840019 S\n0.259904 0.496797 0.340019 S\n0.240096 0.496797 0.840019 S\n0.259904 0.003203 0.340019 S\n0.759904 0.996797 0.159981 S\n0.740096 0.503203 0.659981 S\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Al-S-Zn",
"density": 3.0888897639451467,
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"volume": 532.4926038263233,
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"formula_full": "Al8 Zn4 S16",
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"formula_anonymous": "AB2C4",
"energy": -135.04599193,
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"spacegroup": 62
},
{
"id": "mp-1222165",
"created_at": "2022-09-04T14:44:02.353114Z",
"structure_string": "Mn23 B2 C4\n1.0\n-5.229975 0.000214 -5.208047\n5.229975 -5.208047 0.000214\n-5.229975 -5.208047 0.000214\nMn B C\n23 2 4\ndirect\n0.002521 0.006460 0.656367 Mn\n0.337173 0.341112 0.656367 Mn\n0.347816 0.000000 0.652184 Mn\n0.001889 0.336944 0.998774 Mn\n0.664283 0.999338 0.998774 Mn\n0.666378 0.000000 0.333622 Mn\n0.002521 0.658888 0.003939 Mn\n0.664283 0.663056 0.335055 Mn\n0.653676 0.659305 0.005629 Mn\n0.001889 0.000662 0.335055 Mn\n0.337173 0.993540 0.003939 Mn\n0.335065 0.340695 0.005629 Mn\n0.761465 0.379349 0.859186 Mn\n0.234952 0.382815 0.382233 Mn\n0.237947 0.855263 0.380110 Mn\n0.764627 0.381943 0.380110 Mn\n0.234952 0.617185 0.147863 Mn\n0.761465 0.620651 0.617884 Mn\n0.764627 0.144737 0.617316 Mn\n0.237947 0.618057 0.617316 Mn\n0.014270 0.000000 0.985730 Mn\n0.496425 0.250019 0.253557 Mn\n0.496425 0.749981 0.753594 Mn\n0.543048 0.272745 0.729696 B\n0.997559 0.727255 0.729696 B\n0.997672 0.277307 0.725021 C\n0.446575 0.724435 0.277860 C\n0.997706 0.275565 0.277860 C\n0.997672 0.722693 0.279634 C\n",
"nsites": 29,
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"elements": [
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"C"
],
"chemical_system": "B-C-Mn",
"density": 7.8032942016641265,
"density_atomic": 0.10221593376110245,
"volume": 283.7131055103245,
"volume_molar": 5.8915870925514,
"formula_full": "Mn23 B2 C4",
"formula_reduced": "Mn23(BC2)2",
"formula_anonymous": "A2B4C23",
"energy": -265.05844522,
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"updated_at": "2021-11-28T01:36:26.735000Z",
"spacegroup": 44
},
{
"id": "mp-1223479",
"created_at": "2022-09-04T14:44:08.286632Z",
"structure_string": "Li24 I10 N5\n1.0\n0.000000 0.000000 -9.407812\n9.407812 0.000000 0.000000\n4.703906 -9.475227 -4.703906\nLi I N\n24 10 5\ndirect\n0.646676 0.929588 0.042562 Li\n0.980703 0.708829 0.513309 Li\n0.244013 0.541171 0.986691 Li\n0.439238 0.320412 0.457438 Li\n0.577209 0.077209 0.807534 Li\n0.951269 0.759841 0.288890 Li\n0.115258 0.615258 0.807534 Li\n0.259841 0.451269 0.288890 Li\n0.429588 0.146676 0.042562 Li\n0.820412 0.939238 0.457438 Li\n0.041171 0.744013 0.986691 Li\n0.208829 0.480703 0.513309 Li\n0.269297 0.972138 0.986691 Li\n0.603324 0.722150 0.457438 Li\n0.810762 0.527850 0.042562 Li\n0.005987 0.277862 0.513309 Li\n0.298731 0.798731 0.211110 Li\n0.672791 0.634742 0.692466 Li\n0.990159 0.490159 0.211110 Li\n0.134742 0.172791 0.692466 Li\n0.472138 0.769297 0.986691 Li\n0.777862 0.505987 0.513309 Li\n0.027850 0.310762 0.042562 Li\n0.222150 0.103324 0.457438 Li\n0.625000 0.625000 0.250000 I\n0.885455 0.385455 0.729090 I\n0.125000 0.125000 0.250000 I\n0.364545 0.864545 0.770910 I\n0.375000 0.375000 0.750000 I\n0.875000 0.875000 0.750000 I\n0.959803 0.022311 0.017886 I\n0.290197 0.790197 0.482114 I\n0.522311 0.459803 0.017886 I\n0.727689 0.227689 0.482114 I\n0.459500 0.959500 0.014421 N\n0.790500 0.723921 0.485579 N\n0.026079 0.526079 0.014421 N\n0.223921 0.290500 0.485579 N\n0.125000 0.625000 0.250000 N\n",
"nsites": 39,
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"elements": [
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"density": 2.981328017151485,
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"volume": 838.6232208664288,
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"formula_full": "Li24 I10 N5",
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"energy": -136.63791178,
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{
"id": "mp-770786",
"created_at": "2022-09-04T14:44:01.216467Z",
"structure_string": "Li12 Ni4 B8 O24\n1.0\n8.828935 0.000000 0.000000\n0.000000 5.243630 0.000000\n0.000000 4.862137 9.301719\nLi Ni B O\n12 4 8 24\ndirect\n0.978791 0.503880 0.341033 Li\n0.659746 0.455767 0.376695 Li\n0.991385 0.932794 0.889848 Li\n0.159746 0.544233 0.123305 Li\n0.491385 0.067206 0.610152 Li\n0.478791 0.496120 0.158967 Li\n0.521209 0.503880 0.841033 Li\n0.508615 0.932794 0.389848 Li\n0.840254 0.455767 0.876695 Li\n0.008615 0.067206 0.110152 Li\n0.340254 0.544233 0.623305 Li\n0.021209 0.496120 0.658967 Li\n0.311059 0.982202 0.874986 Ni\n0.811059 0.017798 0.625014 Ni\n0.188941 0.982202 0.374986 Ni\n0.688941 0.017798 0.125014 Ni\n0.318742 0.445575 0.379835 B\n0.656889 0.967472 0.869262 B\n0.818742 0.554425 0.120165 B\n0.156889 0.032528 0.630738 B\n0.843111 0.967472 0.369262 B\n0.181258 0.445575 0.879835 B\n0.343111 0.032528 0.130738 B\n0.681258 0.554425 0.620165 B\n0.326138 0.830878 0.078576 O\n0.673454 0.321092 0.592978 O\n0.948448 0.699710 0.116379 O\n0.022198 0.139322 0.645166 O\n0.289671 0.123233 0.673278 O\n0.677971 0.632009 0.151235 O\n0.177971 0.367991 0.348765 O\n0.789671 0.876767 0.826722 O\n0.522198 0.860678 0.854834 O\n0.448448 0.300290 0.383621 O\n0.826138 0.169122 0.421424 O\n0.173454 0.678908 0.907022 O\n0.826546 0.321092 0.092978 O\n0.173862 0.830878 0.578576 O\n0.551552 0.699710 0.616379 O\n0.477802 0.139322 0.145166 O\n0.210329 0.123233 0.173278 O\n0.822029 0.632009 0.651235 O\n0.322029 0.367991 0.848765 O\n0.710329 0.876767 0.326722 O\n0.977802 0.860678 0.354834 O\n0.051552 0.300290 0.883621 O\n0.326546 0.678908 0.407022 O\n0.673862 0.169122 0.921424 O\n",
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"volume": 430.6292986907031,
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"formula_full": "Li12 Ni4 B8 O24",
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{
"id": "mp-1233689",
"created_at": "2022-09-04T14:43:55.479201Z",
"structure_string": "Mg1 Fe10 O9 F11\n1.0\n4.802025 -0.252497 0.000000\n-0.250761 4.841089 0.000000\n0.000000 0.000000 15.910412\nMg Fe O F\n1 10 9 11\ndirect\n0.244447 0.733273 0.200000 Mg\n0.005418 0.982245 0.984946 Fe\n0.889757 0.101452 0.200000 Fe\n0.005418 0.982245 0.415054 Fe\n0.034483 0.011857 0.614526 Fe\n0.034483 0.011857 0.785474 Fe\n0.518468 0.478103 0.085490 Fe\n0.497767 0.477692 0.500211 Fe\n0.518468 0.478103 0.314510 Fe\n0.459433 0.514970 0.700000 Fe\n0.497767 0.477692 0.899789 Fe\n0.211169 0.800914 0.700000 O\n0.300023 0.281620 0.992222 O\n0.276498 0.312295 0.200000 O\n0.300023 0.281620 0.407778 O\n0.320363 0.319571 0.599843 O\n0.320363 0.319571 0.800157 O\n0.709498 0.687047 0.989142 O\n0.682320 0.712678 0.200000 O\n0.709498 0.687047 0.410858 O\n0.202082 0.789153 0.082903 F\n0.202082 0.789153 0.317097 F\n0.206143 0.798473 0.507501 F\n0.206143 0.798473 0.892499 F\n0.708610 0.711010 0.602254 F\n0.708610 0.711010 0.797746 F\n0.800604 0.184336 0.081303 F\n0.812461 0.185310 0.506731 F\n0.800604 0.184336 0.318697 F\n0.812461 0.185310 0.893269 F\n0.796206 0.219912 0.700000 F\n",
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"formula_full": "Mg1 Fe10 O9 F11",
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{
"id": "mp-1184164",
"created_at": "2022-09-04T14:44:08.292241Z",
"structure_string": "Er1 Ga1 O3\n1.0\n3.818299 0.000000 0.000000\n0.000000 3.818299 0.000000\n0.000000 0.000000 3.818299\nEr Ga O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Er1 Ga1 O3",
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{
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"structure_string": "Cd1 In1\n1.0\n1.658750 -2.873040 0.000000\n1.658750 2.873040 0.000000\n0.000000 0.000000 5.460557\nCd In\n1 1\ndirect\n0.000000 0.000000 0.500000 Cd\n0.666667 0.333333 0.000000 In\n",
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