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{
"id": "mp-1066162",
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"structure_string": "Ir2 N2\n1.0\n1.548064 -2.681325 0.000000\n1.548064 2.681325 0.000000\n0.000000 0.000000 5.187796\nIr N\n2 2\ndirect\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
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{
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},
{
"id": "mp-1228290",
"created_at": "2022-09-04T14:48:30.918340Z",
"structure_string": "Ba6 Y1 Cu3 O11\n1.0\n0.000000 -4.141413 0.000000\n8.202916 0.000000 -0.000287\n-2.051057 -2.070706 10.788598\nBa Y Cu O\n6 1 3 11\ndirect\n0.500700 0.251990 0.998600 Ba\n0.500546 0.747473 0.998907 Ba\n0.312443 0.342149 0.375115 Ba\n0.312499 0.845727 0.375003 Ba\n0.684085 0.656381 0.631829 Ba\n0.680797 0.161242 0.638405 Ba\n0.904335 0.048079 0.191329 Y\n0.098296 0.949817 0.803408 Cu\n0.095691 0.453314 0.808618 Cu\n0.901357 0.549405 0.197285 Cu\n0.185063 0.410320 0.629873 O\n0.186385 0.904313 0.627229 O\n0.807213 0.596163 0.385573 O\n0.798670 0.100823 0.402661 O\n0.007373 0.497116 0.985253 O\n0.012804 0.992404 0.974393 O\n0.095776 0.199059 0.808448 O\n0.097305 0.704356 0.805390 O\n0.904711 0.771717 0.190579 O\n0.904703 0.323661 0.190595 O\n0.409247 0.044491 0.181506 O\n",
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{
"id": "mp-753210",
"created_at": "2022-09-04T14:48:15.503368Z",
"structure_string": "Fe8 O6 F10\n1.0\n4.822539 0.000000 0.000000\n0.022276 6.200481 0.000000\n0.412796 0.057370 9.625105\nFe O F\n8 6 10\ndirect\n0.015919 0.006015 0.982596 Fe\n0.950789 0.488251 0.011618 Fe\n0.028892 0.001746 0.486867 Fe\n0.989838 0.498552 0.506153 Fe\n0.480106 0.261483 0.257533 Fe\n0.477434 0.740704 0.254882 Fe\n0.536826 0.251785 0.763971 Fe\n0.505351 0.750241 0.746865 Fe\n0.808024 0.260630 0.903935 O\n0.680855 0.502059 0.160126 O\n0.691952 0.502657 0.652669 O\n0.324600 0.000356 0.335270 O\n0.283753 0.501203 0.356451 O\n0.336741 0.996269 0.832215 O\n0.796878 0.258395 0.402632 F\n0.797805 0.742695 0.404422 F\n0.800119 0.734787 0.897623 F\n0.702929 0.994909 0.150431 F\n0.713609 0.999538 0.644162 F\n0.297069 0.504555 0.852887 F\n0.196514 0.741166 0.602413 F\n0.186552 0.736670 0.092244 F\n0.196671 0.260771 0.602307 F\n0.200772 0.264565 0.099731 F\n",
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{
"id": "mp-1028276",
"created_at": "2022-09-04T14:48:31.013304Z",
"structure_string": "K1 Mg14 Sn1\n1.0\n6.480838 0.000000 0.000000\n-3.240419 5.612570 -0.000000\n-0.000000 0.000000 10.861056\nK Mg Sn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 K\n0.163636 0.831817 0.125000 Mg\n0.173214 0.836606 0.625000 Mg\n0.668183 0.336364 0.125000 Mg\n0.663394 0.326786 0.625000 Mg\n0.668183 0.831817 0.125000 Mg\n0.663394 0.836606 0.625000 Mg\n0.336762 0.163238 0.367073 Mg\n0.336762 0.163238 0.882927 Mg\n0.336762 0.673526 0.367073 Mg\n0.336762 0.673526 0.882927 Mg\n0.826474 0.163238 0.367073 Mg\n0.826474 0.163238 0.882927 Mg\n0.833333 0.666667 0.381509 Mg\n0.833333 0.666667 0.868491 Mg\n0.166667 0.333333 0.125000 Sn\n",
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{
"id": "mp-1209970",
"created_at": "2022-09-04T14:48:31.405205Z",
"structure_string": "Nd8 Ir2\n1.0\n-5.628043 -5.628043 0.000000\n-5.628043 0.000000 -5.628043\n0.000000 -5.628043 -5.628043\nNd Ir\n8 2\ndirect\n0.611827 0.611827 0.611827 Nd\n0.164519 0.611827 0.611827 Nd\n0.611827 0.164519 0.611827 Nd\n0.585481 0.138173 0.138173 Nd\n0.138173 0.138173 0.138173 Nd\n0.611827 0.611827 0.164519 Nd\n0.138173 0.585481 0.138173 Nd\n0.138173 0.138173 0.585481 Nd\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
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"structure_string": "Cd2 N2\n1.0\n1.673386 -2.898390 0.000000\n1.673386 2.898390 0.000000\n0.000000 0.000000 5.867336\nCd N\n2 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:31.428326Z",
"structure_string": "La11 Ni4 Ge6\n1.0\n4.416748 0.000284 -0.000458\n-2.207727 8.944379 -2.624039\n-0.001515 -0.031176 14.283377\nLa Ni Ge\n11 4 6\ndirect\n0.905850 0.810364 0.216010 La\n0.858891 0.712199 0.649252 La\n0.214745 0.431556 0.100206 La\n0.548240 0.097006 0.125883 La\n0.336815 0.677762 0.407614 La\n0.452839 0.903047 0.875025 La\n0.000531 0.999458 0.500639 La\n0.143959 0.287823 0.352104 La\n0.784580 0.568693 0.900290 La\n0.662104 0.322380 0.592877 La\n0.093870 0.188056 0.785596 La\n0.750514 0.506923 0.450736 Ni\n0.940009 0.878290 0.024630 Ni\n0.060367 0.119297 0.976599 Ni\n0.248181 0.496128 0.550780 Ni\n0.627801 0.255941 0.952487 Ge\n0.262335 0.522107 0.734250 Ge\n0.736405 0.476293 0.266540 Ge\n0.372632 0.744092 0.048752 Ge\n0.515381 0.028099 0.350566 Ge\n0.486544 0.971534 0.650689 Ge\n",
"nsites": 21,
"nelements": 3,
"elements": [
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"Ni",
"Ge"
],
"chemical_system": "Ge-La-Ni",
"density": 6.474075231376031,
"density_atomic": 0.037239761998099204,
"volume": 563.9133784225551,
"volume_molar": 16.17126543479892,
"formula_full": "La11 Ni4 Ge6",
"formula_reduced": "La11(Ni2Ge3)2",
"formula_anonymous": "A4B6C11",
"energy": -119.46766231,
"energy_per_atom": -5.688936300476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.46766231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0167647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:58.133000Z",
"spacegroup": 12
},
{
"id": "mp-1027759",
"created_at": "2022-09-04T14:48:29.683920Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.655498 -2.867407 0.000000\n1.655498 2.867407 0.000000\n0.000000 0.000000 37.740178\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.418631 Te\n0.333333 0.666667 0.520480 Te\n0.000000 0.000000 0.093946 Mo\n0.333333 0.666667 0.281771 Mo\n0.000000 0.000000 0.469560 W\n0.333333 0.666667 0.657659 W\n0.000000 0.000000 0.702370 Se\n0.000000 0.000000 0.612936 Se\n0.000000 0.000000 0.322228 S\n0.333333 0.666667 0.053447 S\n0.333333 0.666667 0.134419 S\n0.000000 0.000000 0.241302 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.102239106901709,
"density_atomic": 0.03349109172549694,
"volume": 358.30423499943237,
"volume_molar": 17.981321150589167,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy": -86.84238536000001,
"energy_per_atom": -7.236865446666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.88638536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.102000Z",
"spacegroup": 156
}
]
}