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{
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{
"id": "mp-867323",
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"structure_string": "Pr6 Mn2 Al2 S14\n1.0\n5.046476 -8.740753 0.000000\n5.046476 8.740753 0.000000\n0.000000 0.000000 6.109011\nPr Mn Al S\n6 2 2 14\ndirect\n0.144959 0.376296 0.242777 Pr\n0.855041 0.623704 0.742777 Pr\n0.623704 0.768663 0.242777 Pr\n0.231337 0.855041 0.242777 Pr\n0.768663 0.144959 0.742777 Pr\n0.376296 0.231337 0.742777 Pr\n0.000000 0.000000 0.018723 Mn\n0.000000 0.000000 0.518723 Mn\n0.333333 0.666667 0.664319 Al\n0.666667 0.333333 0.164319 Al\n0.333333 0.666667 0.029290 S\n0.666667 0.333333 0.529290 S\n0.093419 0.238003 0.791520 S\n0.906581 0.761997 0.291520 S\n0.761997 0.855416 0.791520 S\n0.144584 0.906581 0.791520 S\n0.855416 0.093419 0.291520 S\n0.238003 0.144584 0.291520 S\n0.421659 0.520717 0.517289 S\n0.578341 0.479283 0.017289 S\n0.479283 0.900943 0.517289 S\n0.099057 0.578341 0.517289 S\n0.900943 0.421659 0.017289 S\n0.520717 0.099057 0.017289 S\n",
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{
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{
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"structure_string": "Na8 Te4 Se12\n1.0\n3.031669 11.004238 0.000000\n-3.031669 11.004238 0.000000\n0.000000 6.295110 10.416508\nNa Te Se\n8 4 12\ndirect\n0.259434 0.236862 0.124150 Na\n0.537107 0.606674 0.809293 Na\n0.236862 0.259434 0.624150 Na\n0.763138 0.740566 0.375850 Na\n0.393326 0.462893 0.690707 Na\n0.740566 0.763138 0.875850 Na\n0.606674 0.537107 0.309293 Na\n0.462893 0.393326 0.190707 Na\n0.056093 0.157242 0.992348 Te\n0.943907 0.842758 0.007652 Te\n0.842758 0.943907 0.507652 Te\n0.157242 0.056093 0.492348 Te\n0.249199 0.231093 0.383289 Se\n0.626389 0.552862 0.042627 Se\n0.750801 0.768907 0.616711 Se\n0.373611 0.447138 0.957373 Se\n0.947202 0.881656 0.193987 Se\n0.231093 0.249199 0.883289 Se\n0.552862 0.626389 0.542627 Se\n0.447138 0.373611 0.457373 Se\n0.881656 0.947202 0.693987 Se\n0.768907 0.750801 0.116711 Se\n0.052798 0.118344 0.806013 Se\n0.118344 0.052798 0.306013 Se\n",
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{
"id": "mp-10714",
"created_at": "2022-09-04T14:47:18.201959Z",
"structure_string": "Tm1 Rh3 C1\n1.0\n4.162326 0.000000 0.000000\n0.000000 4.162326 0.000000\n0.000000 0.000000 4.162326\nTm Rh C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 C\n",
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{
"id": "mp-1078630",
"created_at": "2022-09-04T14:47:18.245059Z",
"structure_string": "Ba2 Th1 Cu2 S5\n1.0\n2.070088 6.863846 0.000000\n-2.070088 6.863846 0.000000\n0.000000 4.098952 8.518423\nBa Th Cu S\n2 1 2 5\ndirect\n0.175624 0.175624 0.307561 Ba\n0.824376 0.824376 0.692439 Ba\n0.000000 0.000000 0.000000 Th\n0.554148 0.554148 0.701675 Cu\n0.445852 0.445852 0.298325 Cu\n0.146226 0.146226 0.687423 S\n0.853774 0.853774 0.312577 S\n0.387259 0.387259 0.932397 S\n0.612741 0.612741 0.067603 S\n0.500000 0.500000 0.500000 S\n",
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"formula_full": "Ba2 Th1 Cu2 S5",
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{
"id": "mp-561641",
"created_at": "2022-09-04T14:47:18.406351Z",
"structure_string": "Cs4 Sn2 Au4 S8\n1.0\n0.000000 7.437708 12.843344\n3.130891 0.000000 12.843344\n3.130891 7.437708 0.000000\nCs Sn Au S\n4 2 4 8\ndirect\n0.180071 0.180071 0.819929 Cs\n0.069929 0.069929 0.430071 Cs\n0.819929 0.819929 0.180071 Cs\n0.430071 0.430071 0.069929 Cs\n0.250000 0.250000 0.250000 Sn\n0.000000 0.000000 0.000000 Sn\n0.438674 0.438674 0.561326 Au\n0.688674 0.688674 0.811326 Au\n0.811326 0.811326 0.688674 Au\n0.561326 0.561326 0.438674 Au\n0.053476 0.831172 0.751347 S\n0.885996 0.498653 0.418828 S\n0.751347 0.364004 0.053476 S\n0.498653 0.885996 0.196524 S\n0.418828 0.196524 0.885996 S\n0.196524 0.418828 0.498653 S\n0.364004 0.751347 0.831172 S\n0.831172 0.053476 0.364004 S\n",
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"volume": 598.1569911469401,
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"formula_full": "Cs4 Sn2 Au4 S8",
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{
"id": "mp-1192769",
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"structure_string": "Cs6 Tl4 Cl18\n1.0\n7.379936 -6.624583 0.000000\n7.379936 6.624583 0.000000\n1.433393 0.000000 9.812948\nCs Tl Cl\n6 4 18\ndirect\n0.750000 0.084257 0.415743 Cs\n0.415743 0.750000 0.084257 Cs\n0.084257 0.415743 0.750000 Cs\n0.250000 0.915743 0.584257 Cs\n0.584257 0.250000 0.915743 Cs\n0.915743 0.584257 0.250000 Cs\n0.649183 0.649183 0.649183 Tl\n0.350817 0.350817 0.350817 Tl\n0.149183 0.149183 0.149183 Tl\n0.850817 0.850817 0.850817 Tl\n0.750000 0.597220 0.902780 Cl\n0.902780 0.750000 0.597220 Cl\n0.597220 0.902780 0.750000 Cl\n0.250000 0.402780 0.097220 Cl\n0.097220 0.250000 0.402780 Cl\n0.402780 0.097220 0.250000 Cl\n0.761069 0.417747 0.588921 Cl\n0.588921 0.761069 0.417747 Cl\n0.417747 0.588921 0.761069 Cl\n0.238931 0.582253 0.411079 Cl\n0.411079 0.238931 0.582253 Cl\n0.582253 0.411079 0.238931 Cl\n0.917747 0.261069 0.088921 Cl\n0.261069 0.088921 0.917747 Cl\n0.088921 0.917747 0.261069 Cl\n0.082253 0.738931 0.911079 Cl\n0.738931 0.911079 0.082253 Cl\n0.911079 0.082253 0.738931 Cl\n",
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{
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"structure_string": "Eu1 Hg2\n1.0\n2.559011 -4.432337 0.000000\n2.559011 4.432337 0.000000\n0.000000 0.000000 3.726723\nEu Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.333333 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n",
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{
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"structure_string": "Fe6 O8\n1.0\n0.000000 4.548560 4.548560\n4.548560 0.000000 4.548560\n4.548560 4.548560 0.000000\nFe O\n6 8\ndirect\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.103869 0.103869 0.103869 Fe\n0.688393 0.103869 0.103869 Fe\n0.103869 0.103869 0.688393 Fe\n0.103869 0.688393 0.103869 Fe\n0.360087 0.360087 0.360087 O\n0.360087 0.919738 0.360087 O\n0.360087 0.360087 0.919738 O\n0.919738 0.360087 0.360087 O\n0.366707 0.877764 0.877764 O\n0.877764 0.877764 0.877764 O\n0.877764 0.366707 0.877764 O\n0.877764 0.877764 0.366707 O\n",
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{
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"structure_string": "K8 Na12 Si4 P12\n1.0\n4.800822 0.000000 0.000000\n0.000000 13.222475 0.000000\n0.000000 0.000000 14.663715\nK Na Si P\n8 12 4 12\ndirect\n0.250000 0.940570 0.298261 K\n0.750000 0.059430 0.701739 K\n0.750000 0.440570 0.201739 K\n0.250000 0.559430 0.798261 K\n0.250000 0.136202 0.511989 K\n0.750000 0.863798 0.488011 K\n0.750000 0.636202 0.988011 K\n0.250000 0.363798 0.011989 K\n0.250000 0.428855 0.559097 Na\n0.750000 0.571145 0.440903 Na\n0.750000 0.928855 0.940903 Na\n0.250000 0.071145 0.059097 Na\n0.250000 0.817118 0.084022 Na\n0.750000 0.182882 0.915978 Na\n0.750000 0.317118 0.415978 Na\n0.250000 0.682882 0.584022 Na\n0.250000 0.233814 0.257526 Na\n0.750000 0.766186 0.742474 Na\n0.750000 0.733814 0.242474 Na\n0.250000 0.266186 0.757526 Na\n0.250000 0.584360 0.296780 Si\n0.750000 0.415640 0.703220 Si\n0.750000 0.084360 0.203220 Si\n0.250000 0.915640 0.796780 Si\n0.250000 0.604066 0.148063 P\n0.750000 0.395934 0.851937 P\n0.750000 0.104066 0.351937 P\n0.250000 0.895934 0.648063 P\n0.250000 0.432766 0.359419 P\n0.750000 0.567234 0.640581 P\n0.750000 0.932766 0.140581 P\n0.250000 0.067234 0.859419 P\n0.250000 0.716170 0.386508 P\n0.750000 0.283830 0.613492 P\n0.750000 0.216170 0.113492 P\n0.250000 0.783830 0.886508 P\n",
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{
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"structure_string": "La1 Se1\n1.0\n0.000000 3.050820 3.050820\n3.050820 0.000000 3.050820\n3.050820 3.050820 0.000000\nLa Se\n1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Se\n",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.42054673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004867,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.825000Z",
"spacegroup": 225
},
{
"id": "mp-23311",
"created_at": "2022-09-04T14:47:20.355770Z",
"structure_string": "Eu10 Br20\n1.0\n11.620542 0.000000 0.000000\n0.000000 11.620542 0.000000\n0.000000 0.000000 7.201288\nEu Br\n10 20\ndirect\n0.500000 0.000000 0.147789 Eu\n0.000000 0.500000 0.852211 Eu\n0.836630 0.852218 0.751553 Eu\n0.352218 0.663370 0.751553 Eu\n0.647782 0.336630 0.751553 Eu\n0.163370 0.147782 0.751553 Eu\n0.663370 0.647782 0.248447 Eu\n0.147782 0.836630 0.248447 Eu\n0.852218 0.163370 0.248447 Eu\n0.336630 0.352218 0.248447 Eu\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.707104 0.089439 0.902922 Br\n0.589439 0.792896 0.902922 Br\n0.410561 0.207104 0.902922 Br\n0.292896 0.910561 0.902922 Br\n0.792896 0.410561 0.097078 Br\n0.910561 0.707104 0.097078 Br\n0.209174 0.402309 0.622866 Br\n0.902309 0.290826 0.622866 Br\n0.097691 0.709174 0.622866 Br\n0.790826 0.597691 0.622866 Br\n0.290826 0.097691 0.377134 Br\n0.597691 0.209174 0.377134 Br\n0.402309 0.790826 0.377134 Br\n0.709174 0.902309 0.377134 Br\n0.207104 0.589439 0.097078 Br\n0.089439 0.292896 0.097078 Br\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Eu",
"Br"
],
"chemical_system": "Br-Eu",
"density": 5.323818696642387,
"density_atomic": 0.030850222838785767,
"volume": 972.4403015424302,
"volume_molar": 19.520574588617865,
"formula_full": "Eu10 Br20",
"formula_reduced": "EuBr2",
"formula_anonymous": "AB2",
"energy": -207.41193385,
"energy_per_atom": -6.913731128333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.73193385,
"band_gap": 1.0457999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 70.0182189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.312000Z",
"spacegroup": 85
}
]
}