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{
"id": "mp-1021897",
"created_at": "2022-09-04T14:46:53.898774Z",
"structure_string": "Mg12 Ni2 Mo2\n1.0\n4.752805 0.000000 0.000000\n0.000000 5.974600 0.000000\n0.000000 0.000000 10.540444\nMg Ni Mo\n12 2 2\ndirect\n0.500000 0.252283 0.419023 Mg\n0.500000 0.747717 0.419023 Mg\n0.000000 0.750228 0.089262 Mg\n0.000000 0.249772 0.089262 Mg\n0.000000 0.000000 0.321343 Mg\n0.000000 0.500000 0.324628 Mg\n0.500000 0.752283 0.919023 Mg\n0.500000 0.247717 0.919023 Mg\n0.000000 0.250228 0.589262 Mg\n0.000000 0.749772 0.589262 Mg\n0.000000 0.500000 0.821343 Mg\n0.000000 0.000000 0.824628 Mg\n0.500000 0.000000 0.167085 Ni\n0.500000 0.500000 0.667085 Ni\n0.500000 0.500000 0.170370 Mo\n0.500000 0.000000 0.670370 Mo\n",
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{
"id": "mp-1222439",
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"structure_string": "Lu1 Fe10 Si2\n1.0\n0.000000 5.776328 5.850374\n2.385223 0.000000 5.850374\n2.385223 5.776328 0.000000\nLu Fe Si\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.003115 0.641638 0.358362 Fe\n0.996885 0.358362 0.641638 Fe\n0.641638 0.003115 0.996885 Fe\n0.358362 0.996885 0.003115 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.498944 0.719332 0.280668 Fe\n0.501056 0.280668 0.719332 Fe\n0.719332 0.498944 0.501056 Fe\n0.280668 0.501056 0.498944 Fe\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
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"formula_full": "Lu1 Fe10 Si2",
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"updated_at": "2021-11-28T01:37:35.741000Z",
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{
"id": "mp-505685",
"created_at": "2022-09-04T14:46:53.907639Z",
"structure_string": "Nb8 Te16 O52\n1.0\n7.718488 0.000000 0.000000\n-0.046358 12.965196 0.000000\n-0.065534 -5.741295 11.668238\nNb Te O\n8 16 52\ndirect\n0.644522 0.798106 0.962758 Nb\n0.105681 0.296467 0.472957 Nb\n0.856370 0.208983 0.048595 Nb\n0.355478 0.201894 0.037242 Nb\n0.604282 0.281017 0.464272 Nb\n0.143630 0.791017 0.951405 Nb\n0.894319 0.703533 0.527043 Nb\n0.395718 0.718983 0.535728 Nb\n0.446486 0.765887 0.288923 Te\n0.699274 0.547789 0.011343 Te\n0.879872 0.051175 0.240281 Te\n0.553514 0.234113 0.711077 Te\n0.621766 0.468134 0.299268 Te\n0.970814 0.268409 0.809529 Te\n0.378234 0.531866 0.700732 Te\n0.211530 0.052726 0.520348 Te\n0.120128 0.948825 0.759719 Te\n0.371718 0.015002 0.199964 Te\n0.029186 0.731591 0.190471 Te\n0.628282 0.984998 0.800036 Te\n0.124741 0.448083 0.276928 Te\n0.788470 0.947274 0.479652 Te\n0.300726 0.452211 0.988657 Te\n0.875259 0.551917 0.723072 Te\n0.689595 0.142138 0.328920 O\n0.540263 0.512203 0.102670 O\n0.386114 0.122904 0.132872 O\n0.187189 0.435834 0.614682 O\n0.069262 0.148612 0.324458 O\n0.308364 0.361123 0.175656 O\n0.879249 0.794697 0.433611 O\n0.562517 0.929057 0.109272 O\n0.372615 0.244971 0.436254 O\n0.105307 0.691577 0.037989 O\n0.894693 0.308423 0.962011 O\n0.392999 0.617150 0.614492 O\n0.123982 0.168187 0.005351 O\n0.930738 0.851388 0.675542 O\n0.374567 0.753889 0.927636 O\n0.633205 0.704087 0.059127 O\n0.936004 0.352210 0.190157 O\n0.812811 0.564166 0.385318 O\n0.124697 0.401582 0.853832 O\n0.366795 0.295913 0.940873 O\n0.437483 0.070943 0.890728 O\n0.130810 0.880825 0.863760 O\n0.125906 0.671341 0.498900 O\n0.459737 0.487797 0.897330 O\n0.303764 0.863014 0.251516 O\n0.874094 0.328659 0.501100 O\n0.635459 0.190225 0.557203 O\n0.691636 0.638877 0.824344 O\n0.791083 0.344250 0.769898 O\n0.876018 0.831813 0.994649 O\n0.821026 0.064021 0.897772 O\n0.623919 0.899067 0.351206 O\n0.442408 0.576919 0.378899 O\n0.947063 0.994532 0.398153 O\n0.869190 0.119175 0.136240 O\n0.147141 0.382762 0.380085 O\n0.613886 0.877096 0.867128 O\n0.310405 0.857862 0.671080 O\n0.208917 0.655750 0.230102 O\n0.557592 0.423081 0.621101 O\n0.625433 0.246111 0.072364 O\n0.364541 0.809775 0.442797 O\n0.607001 0.382850 0.385508 O\n0.063996 0.647790 0.809843 O\n0.120751 0.205303 0.566389 O\n0.178974 0.935979 0.102228 O\n0.376081 0.100933 0.648794 O\n0.875303 0.598418 0.146168 O\n0.627385 0.755029 0.563746 O\n0.852859 0.617238 0.619915 O\n0.696236 0.136986 0.748484 O\n0.052937 0.005468 0.601847 O\n",
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"chemical_system": "Nb-O-Te",
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"volume": 1167.660526355804,
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"formula_full": "Nb8 Te16 O52",
"formula_reduced": "Nb2Te4O13",
"formula_anonymous": "A2B4C13",
"energy": -544.91919194,
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"updated_at": "2021-11-28T01:37:38.425000Z",
"spacegroup": 2
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{
"id": "mp-1206870",
"created_at": "2022-09-04T14:46:53.959284Z",
"structure_string": "Mn1 Cu2 Ge1 Te4\n1.0\n-3.056286 3.056286 6.010638\n3.056286 -3.056286 6.010638\n3.056286 3.056286 -6.010638\nMn Cu Ge Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.384600 0.881435 0.000000 Te\n0.881435 0.384600 0.000000 Te\n0.118565 0.118565 0.503165 Te\n0.615400 0.615400 0.496835 Te\n",
"nsites": 8,
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],
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"density": 5.656942281182147,
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"formula_full": "Mn1 Cu2 Ge1 Te4",
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"updated_at": "2021-11-28T01:37:42.016000Z",
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{
"id": "mp-1190583",
"created_at": "2022-09-04T14:46:53.963579Z",
"structure_string": "Nb6 S18\n1.0\n3.380758 0.000000 0.000000\n0.000000 9.818801 0.000000\n0.000000 4.765724 14.217758\nNb S\n6 18\ndirect\n0.250000 0.473012 0.883376 Nb\n0.750000 0.526988 0.116624 Nb\n0.750000 0.887738 0.793869 Nb\n0.250000 0.112262 0.206131 Nb\n0.250000 0.159737 0.540004 Nb\n0.750000 0.840263 0.459996 Nb\n0.750000 0.270231 0.904114 S\n0.250000 0.729769 0.095886 S\n0.750000 0.427081 0.769449 S\n0.250000 0.572919 0.230551 S\n0.750000 0.334387 0.568168 S\n0.250000 0.665613 0.431832 S\n0.750000 0.325776 0.431439 S\n0.250000 0.674224 0.568561 S\n0.750000 0.624764 0.933908 S\n0.250000 0.375236 0.066092 S\n0.250000 0.909198 0.910504 S\n0.750000 0.090802 0.089496 S\n0.250000 0.088157 0.722150 S\n0.750000 0.911843 0.277850 S\n0.250000 0.723035 0.751984 S\n0.750000 0.276965 0.248016 S\n0.750000 0.959557 0.594384 S\n0.250000 0.040443 0.405616 S\n",
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{
"id": "mp-1026818",
"created_at": "2022-09-04T14:46:54.048798Z",
"structure_string": "Sr1 Li1 Mg14\n1.0\n6.608895 0.000000 0.000000\n-3.304447 5.723470 -0.000000\n-0.000000 0.000000 10.370876\nSr Li Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Sr\n0.166667 0.333333 0.125000 Li\n0.167746 0.833873 0.125000 Mg\n0.174219 0.837109 0.625000 Mg\n0.666127 0.332254 0.125000 Mg\n0.662891 0.325781 0.625000 Mg\n0.666127 0.833873 0.125000 Mg\n0.662891 0.837109 0.625000 Mg\n0.336510 0.163490 0.364645 Mg\n0.336510 0.163490 0.885355 Mg\n0.336510 0.673021 0.364645 Mg\n0.336510 0.673021 0.885355 Mg\n0.826979 0.163490 0.364645 Mg\n0.826979 0.163490 0.885355 Mg\n0.833333 0.666667 0.379316 Mg\n0.833333 0.666667 0.870684 Mg\n",
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{
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"structure_string": "Tb4 Al18 Ir6\n1.0\n3.802018 -6.520158 0.000000\n3.802018 6.520158 0.000000\n0.000000 0.000000 9.479560\nTb Al Ir\n4 18 6\ndirect\n0.995231 0.669140 0.250000 Tb\n0.004769 0.330860 0.750000 Tb\n0.669140 0.995231 0.250000 Tb\n0.330860 0.004769 0.750000 Tb\n0.127427 0.127427 0.250000 Al\n0.872573 0.872573 0.750000 Al\n0.001711 0.334525 0.073536 Al\n0.998289 0.665475 0.926464 Al\n0.998289 0.665475 0.573536 Al\n0.334525 0.001711 0.426464 Al\n0.001711 0.334525 0.426464 Al\n0.665475 0.998289 0.573536 Al\n0.665475 0.998289 0.926464 Al\n0.334525 0.001711 0.073536 Al\n0.333955 0.333955 0.553566 Al\n0.666045 0.666045 0.446434 Al\n0.666045 0.666045 0.053566 Al\n0.333955 0.333955 0.946434 Al\n0.337895 0.546006 0.250000 Al\n0.662105 0.453994 0.750000 Al\n0.546006 0.337895 0.250000 Al\n0.453994 0.662105 0.750000 Al\n0.671648 0.328352 0.000000 Ir\n0.328352 0.671648 0.000000 Ir\n0.328352 0.671648 0.500000 Ir\n0.671648 0.328352 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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"formula_full": "Tb4 Al18 Ir6",
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{
"id": "mp-1395833",
"created_at": "2022-09-04T14:46:53.962576Z",
"structure_string": "Zn1 Sn2 N2\n1.0\n3.352326 0.000000 0.000000\n0.000000 3.352326 0.000000\n0.000000 0.000000 8.064209\nZn Sn N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.694173 Sn\n0.500000 0.500000 0.305827 Sn\n0.500000 0.000000 0.145810 N\n0.000000 0.500000 0.854190 N\n",
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"formula_full": "Zn1 Sn2 N2",
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{
"id": "mp-770540",
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"structure_string": "Mn8 P4 O20\n1.0\n6.555504 0.000000 0.000000\n0.000000 7.477912 0.000000\n0.000000 0.000000 7.830416\nMn P O\n8 4 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.250000 0.148461 0.709134 Mn\n0.750000 0.351539 0.209134 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250000 0.648461 0.790866 Mn\n0.750000 0.851539 0.290866 Mn\n0.750000 0.121505 0.641219 P\n0.250000 0.378495 0.141219 P\n0.750000 0.621505 0.858781 P\n0.250000 0.878495 0.358781 P\n0.250000 0.045102 0.467623 O\n0.750000 0.093725 0.133693 O\n0.940289 0.128950 0.762534 O\n0.559711 0.128950 0.762534 O\n0.250000 0.204305 0.029645 O\n0.750000 0.295695 0.529645 O\n0.059711 0.371050 0.262534 O\n0.440289 0.371050 0.262534 O\n0.250000 0.406275 0.633693 O\n0.750000 0.454898 0.967623 O\n0.250000 0.545102 0.032377 O\n0.750000 0.593725 0.366307 O\n0.559711 0.628950 0.737466 O\n0.940289 0.628950 0.737466 O\n0.250000 0.704305 0.470355 O\n0.750000 0.795695 0.970355 O\n0.059711 0.871050 0.237466 O\n0.440289 0.871050 0.237466 O\n0.250000 0.906275 0.866307 O\n0.750000 0.954898 0.532377 O\n",
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{
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"structure_string": "Ta6 In4 Cl18\n1.0\n7.869697 5.479735 0.000000\n-7.869697 5.479735 0.000000\n0.000000 4.527578 8.686140\nTa In Cl\n6 4 18\ndirect\n0.777576 0.961496 0.139104 Ta\n0.101898 0.101898 0.131646 Ta\n0.898102 0.898102 0.868354 Ta\n0.038504 0.222424 0.860896 Ta\n0.961496 0.777576 0.139104 Ta\n0.222424 0.038504 0.860896 Ta\n0.242233 0.546089 0.336838 In\n0.546089 0.242233 0.336838 In\n0.453911 0.757767 0.663162 In\n0.757767 0.453911 0.663162 In\n0.509286 0.087159 0.678191 Cl\n0.685176 0.685176 0.331607 Cl\n0.234074 0.234074 0.296370 Cl\n0.075274 0.854946 0.321251 Cl\n0.613873 0.834594 0.009322 Cl\n0.924726 0.145054 0.678749 Cl\n0.087159 0.509286 0.678191 Cl\n0.780242 0.219758 0.000000 Cl\n0.834594 0.613873 0.009322 Cl\n0.386127 0.165406 0.990678 Cl\n0.219758 0.780242 0.000000 Cl\n0.490714 0.912841 0.321809 Cl\n0.912841 0.490714 0.321809 Cl\n0.765926 0.765926 0.703630 Cl\n0.314824 0.314824 0.668393 Cl\n0.145054 0.924726 0.678749 Cl\n0.854946 0.075274 0.321251 Cl\n0.165406 0.386127 0.990678 Cl\n",
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"elements": [
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],
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"density": 4.838948282202729,
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"volume_molar": 16.112660614371233,
"formula_full": "Ta6 In4 Cl18",
"formula_reduced": "Ta3In2Cl9",
"formula_anonymous": "A2B3C9",
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"energy_per_atom": -5.662973676428571,
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"is_stable": null,
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"updated_at": "2021-11-28T01:37:37.784000Z",
"spacegroup": 12
},
{
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"created_at": "2022-09-04T14:46:54.232210Z",
"structure_string": "Na2 La2 Ag2 Te8\n1.0\n4.380190 0.000000 0.000000\n0.000000 4.545726 0.000000\n0.000000 0.000000 21.301886\nNa La Ag Te\n2 2 2 8\ndirect\n0.000000 0.500000 0.136200 Na\n0.500000 0.000000 0.863800 Na\n0.000000 0.500000 0.600911 La\n0.500000 0.000000 0.399089 La\n0.500000 0.500000 0.000513 Ag\n0.000000 0.000000 0.999487 Ag\n0.500000 0.500000 0.276290 Te\n0.000000 0.000000 0.723710 Te\n0.000000 0.500000 0.442207 Te\n0.500000 0.000000 0.557793 Te\n0.500000 0.500000 0.724424 Te\n0.000000 0.000000 0.275576 Te\n0.000000 0.500000 0.912637 Te\n0.500000 0.000000 0.087363 Te\n",
"nsites": 14,
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"elements": [
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"Ag",
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],
"chemical_system": "Ag-La-Na-Te",
"density": 6.108722926762384,
"density_atomic": 0.03300758692669082,
"volume": 424.14491041389107,
"volume_molar": 18.244716808214584,
"formula_full": "Na2 La2 Ag2 Te8",
"formula_reduced": "NaLaAgTe4",
"formula_anonymous": "ABCD4",
"energy": -58.67720328000001,
"energy_per_atom": -4.191228805714286,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0016647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.538000Z",
"spacegroup": 59
},
{
"id": "mp-11311",
"created_at": "2022-09-04T14:46:54.236804Z",
"structure_string": "Tm1 Cd2\n1.0\n2.476876 -4.290075 0.000000\n2.476876 4.290075 0.000000\n0.000000 0.000000 3.405527\nTm Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.333333 0.666667 0.500000 Cd\n0.666667 0.333333 0.500000 Cd\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Cd-Tm",
"density": 9.034269471967907,
"density_atomic": 0.04145126430597478,
"volume": 72.3741495037482,
"volume_molar": 14.528243856561861,
"formula_full": "Tm1 Cd2",
"formula_reduced": "TmCd2",
"formula_anonymous": "AB2",
"energy": -7.17071266,
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"band_gap": 0.0,
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"total_magnetization": 0.0698417,
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"updated_at": "2021-11-28T01:37:47.686000Z",
"spacegroup": 191
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]
}