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{
"id": "mp-8546",
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"structure_string": "Sm4 B16\n1.0\n7.186557 0.000000 0.000000\n0.000000 7.186557 0.000000\n0.000000 0.000000 4.081521\nSm B\n4 16\ndirect\n0.182797 0.682797 0.000000 Sm\n0.682797 0.817203 0.000000 Sm\n0.317203 0.182797 0.000000 Sm\n0.817203 0.317203 0.000000 Sm\n0.325061 0.461184 0.500000 B\n0.674939 0.538816 0.500000 B\n0.538816 0.325061 0.500000 B\n0.461184 0.674939 0.500000 B\n0.000000 0.000000 0.204089 B\n0.500000 0.500000 0.795911 B\n0.000000 0.000000 0.795911 B\n0.500000 0.500000 0.204089 B\n0.587639 0.087639 0.500000 B\n0.087639 0.412361 0.500000 B\n0.912361 0.587639 0.500000 B\n0.412361 0.912361 0.500000 B\n0.038816 0.174939 0.500000 B\n0.174939 0.961184 0.500000 B\n0.825061 0.038816 0.500000 B\n0.961184 0.825061 0.500000 B\n",
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{
"id": "mp-756823",
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"structure_string": "Li1 Mg2 Mn3 O8\n1.0\n5.158871 -2.976933 0.000000\n5.158871 2.976933 0.000000\n3.441028 0.000000 4.861626\nLi Mg Mn O\n1 2 3 8\ndirect\n0.117247 0.117247 0.117247 Li\n0.882617 0.882617 0.882617 Mg\n0.500110 0.500110 0.500110 Mg\n0.004279 0.498833 0.498833 Mn\n0.498833 0.004279 0.498833 Mn\n0.498833 0.498833 0.004279 Mn\n0.742281 0.742281 0.742281 O\n0.744987 0.744987 0.290438 O\n0.744987 0.290438 0.744987 O\n0.290438 0.744987 0.744987 O\n0.254501 0.707738 0.254501 O\n0.707738 0.254501 0.254501 O\n0.254501 0.254501 0.707738 O\n0.258646 0.258646 0.258646 O\n",
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{
"id": "mp-867323",
"created_at": "2022-09-04T14:47:18.151683Z",
"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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"formula_full": "Pr6 Mn2 Al2 S14",
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{
"id": "mp-1189420",
"created_at": "2022-09-04T14:47:18.159049Z",
"structure_string": "Tb6 Ge6 Pd6\n1.0\n-2.213258 3.823307 10.587568\n2.213258 -3.823307 10.587568\n2.213258 3.823307 -10.587568\nTb Ge Pd\n6 6 6\ndirect\n0.535166 0.000000 0.535166 Tb\n0.869044 0.333842 0.535201 Tb\n0.201359 0.666158 0.535201 Tb\n0.952130 0.500000 0.452130 Tb\n0.625637 0.167268 0.458368 Tb\n0.291100 0.832732 0.458368 Tb\n0.219533 0.064730 0.154803 Ge\n0.090072 0.935270 0.154803 Ge\n0.070784 0.234818 0.835966 Ge\n0.601148 0.765182 0.835966 Ge\n0.561390 0.405936 0.155454 Ge\n0.749519 0.594064 0.155454 Ge\n0.930818 0.104015 0.826804 Pd\n0.722789 0.895985 0.826804 Pd\n0.431840 0.266327 0.165512 Pd\n0.899185 0.733673 0.165512 Pd\n0.251968 0.428255 0.823713 Pd\n0.395458 0.571745 0.823713 Pd\n",
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"density": 9.396601415759104,
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"formula_full": "Tb6 Ge6 Pd6",
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"updated_at": "2021-11-28T01:38:00.618000Z",
"spacegroup": 44
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{
"id": "mp-1179444",
"created_at": "2022-09-04T14:47:18.129839Z",
"structure_string": "Re4 C4 S4 N8 Cl12 O8\n1.0\n7.984612 0.000000 0.000000\n0.000000 11.601284 0.000000\n0.000000 0.000000 13.043783\nRe C S N Cl O\n4 4 4 8 12 8\ndirect\n0.823038 0.665517 0.259204 Re\n0.176962 0.334483 0.759204 Re\n0.823038 0.834483 0.759204 Re\n0.176962 0.165517 0.259204 Re\n0.658954 0.435237 0.016183 C\n0.341046 0.564763 0.516183 C\n0.658954 0.064763 0.516183 C\n0.341046 0.935237 0.016183 C\n0.486690 0.514703 0.062679 S\n0.513310 0.485297 0.562679 S\n0.486690 0.985297 0.562679 S\n0.513310 0.014703 0.062679 S\n0.700057 0.464717 0.922776 N\n0.299943 0.535283 0.422776 N\n0.700057 0.035283 0.422776 N\n0.299943 0.964717 0.922776 N\n0.713608 0.359538 0.082311 N\n0.286392 0.640462 0.582311 N\n0.713608 0.140462 0.582311 N\n0.286392 0.859538 0.082311 N\n0.000858 0.779970 0.356004 Cl\n0.999142 0.220030 0.856004 Cl\n0.000858 0.720030 0.856004 Cl\n0.999142 0.279970 0.356004 Cl\n0.615570 0.773619 0.336035 Cl\n0.384430 0.226381 0.836035 Cl\n0.615570 0.726381 0.836035 Cl\n0.384430 0.273619 0.336035 Cl\n0.069596 0.586317 0.198087 Cl\n0.930404 0.413683 0.698087 Cl\n0.069596 0.913683 0.698087 Cl\n0.930404 0.086317 0.198087 Cl\n0.743478 0.536132 0.300248 O\n0.256522 0.463868 0.800248 O\n0.743478 0.963868 0.800248 O\n0.256522 0.036132 0.300248 O\n0.753223 0.697317 0.138273 O\n0.246777 0.302683 0.638273 O\n0.753223 0.802683 0.638273 O\n0.246777 0.197317 0.138273 O\n",
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"formula_full": "Re4 C4 S4 N8 Cl12 O8",
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{
"id": "mp-10714",
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"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",
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"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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{
"id": "mp-1178643",
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"structure_string": "Zn1 Cr1 Cu3 Se4\n1.0\n5.706764 0.000000 0.000000\n0.000000 5.706764 0.000000\n0.000000 0.000000 5.706764\nZn Cr Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.246849 0.246849 0.246849 Se\n0.753151 0.753151 0.246849 Se\n0.246849 0.753151 0.753151 Se\n0.753151 0.246849 0.753151 Se\n",
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{
"id": "mp-1192769",
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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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{
"id": "mp-1174520",
"created_at": "2022-09-04T14:47:18.375676Z",
"structure_string": "Li8 Co6 O14\n1.0\n2.575906 0.000000 -1.330210\n0.600180 34.621957 1.162227\n-0.124189 0.128177 2.918695\nLi Co O\n8 6 14\ndirect\n0.287180 0.072642 0.574362 Li\n0.855677 0.213073 0.711353 Li\n0.428896 0.357245 0.857793 Li\n0.000034 0.499970 0.000068 Li\n0.571429 0.642857 0.142857 Li\n0.142823 0.785744 0.285646 Li\n0.713961 0.928469 0.427921 Li\n0.571429 0.142857 0.142857 Li\n0.000809 0.999521 0.001618 Co\n0.142048 0.286193 0.284096 Co\n0.714231 0.428603 0.428461 Co\n0.285699 0.571426 0.571400 Co\n0.857158 0.714289 0.714315 Co\n0.428626 0.857111 0.857253 Co\n0.646750 0.031229 0.293499 O\n0.211326 0.179363 0.422654 O\n0.787104 0.319378 0.574208 O\n0.356144 0.461428 0.712289 O\n0.932646 0.604185 0.865292 O\n0.504304 0.747054 0.008607 O\n0.070590 0.889794 0.141180 O\n0.931531 0.106352 0.863061 O\n0.496107 0.254485 0.992215 O\n0.072267 0.395920 0.144534 O\n0.638554 0.538660 0.277107 O\n0.210211 0.681529 0.420422 O\n0.786713 0.824286 0.573425 O\n0.355753 0.966337 0.711507 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.137547477809511,
"density_atomic": 0.1101962295309224,
"volume": 254.0921782822239,
"volume_molar": 5.464924512966312,
"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy": -170.78373087,
"energy_per_atom": -6.099418959642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.33773087,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9676648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.472000Z",
"spacegroup": 166
},
{
"id": "mp-541694",
"created_at": "2022-09-04T14:47:18.388623Z",
"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",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Na",
"Si",
"P"
],
"chemical_system": "K-Na-P-Si",
"density": 1.9136004906705435,
"density_atomic": 0.03867498296330262,
"volume": 930.8342820515055,
"volume_molar": 15.57115297429919,
"formula_full": "K8 Na12 Si4 P12",
"formula_reduced": "K2Na3SiP3",
"formula_anonymous": "AB2C3D3",
"energy": -126.54920705,
"energy_per_atom": -3.515255751388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.54920705,
"band_gap": 0.8900999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.949000Z",
"spacegroup": 62
}
]
}