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{
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{
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{
"id": "mp-10114",
"created_at": "2022-09-04T14:43:17.087753Z",
"structure_string": "Sc2 B8 Ir6\n1.0\n3.815360 -6.608397 0.000000\n3.815360 6.608397 0.000000\n0.000000 0.000000 3.467349\nSc B Ir\n2 8 6\ndirect\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n0.598382 0.548241 0.750000 B\n0.050141 0.598382 0.250000 B\n0.548241 0.949859 0.250000 B\n0.451759 0.050141 0.750000 B\n0.000000 0.000000 0.000000 B\n0.401618 0.451759 0.250000 B\n0.000000 0.000000 0.500000 B\n0.949859 0.401618 0.750000 B\n0.746546 0.076031 0.750000 Ir\n0.329485 0.253454 0.750000 Ir\n0.670515 0.746546 0.250000 Ir\n0.076031 0.329485 0.250000 Ir\n0.253454 0.923969 0.250000 Ir\n0.923969 0.670515 0.750000 Ir\n",
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{
"id": "mp-1251148",
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{
"id": "mp-1080250",
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"structure_string": "Ce4 Se8\n1.0\n-8.284235 0.000000 0.000000\n3.835121 7.869383 0.000000\n-0.654477 -1.790644 -9.354165\nCe Se\n4 8\ndirect\n0.366266 0.210841 0.919228 Ce\n0.263731 0.724915 0.097748 Ce\n0.924214 0.937886 0.514652 Ce\n0.325737 0.516826 0.616162 Ce\n0.375297 0.481652 0.122522 Se\n0.067100 0.252295 0.438758 Se\n0.044489 0.988673 0.785964 Se\n0.556765 0.805413 0.512242 Se\n0.023170 0.733939 0.307169 Se\n0.535469 0.386390 0.707288 Se\n0.119063 0.592755 0.829241 Se\n0.506079 0.042315 0.050185 Se\n",
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{
"id": "mp-1197522",
"created_at": "2022-09-04T14:43:17.091465Z",
"structure_string": "Tm12 Ni12 Sn24\n1.0\n4.406559 0.000000 0.000000\n0.000000 14.535751 0.000000\n0.000000 0.000000 16.057874\nTm Ni Sn\n12 12 24\ndirect\n0.250000 0.973597 0.348210 Tm\n0.250000 0.526403 0.848210 Tm\n0.750000 0.026403 0.651790 Tm\n0.750000 0.473597 0.151790 Tm\n0.250000 0.274869 0.873964 Tm\n0.250000 0.225131 0.373964 Tm\n0.750000 0.725131 0.126036 Tm\n0.750000 0.774869 0.626036 Tm\n0.250000 0.398316 0.646318 Tm\n0.250000 0.101684 0.146318 Tm\n0.750000 0.601684 0.353682 Tm\n0.750000 0.898316 0.853682 Tm\n0.250000 0.607613 0.053384 Ni\n0.250000 0.892387 0.553384 Ni\n0.750000 0.392387 0.946616 Ni\n0.750000 0.107613 0.446616 Ni\n0.250000 0.744613 0.307585 Ni\n0.250000 0.755387 0.807585 Ni\n0.750000 0.255387 0.692415 Ni\n0.750000 0.244613 0.192415 Ni\n0.250000 0.045687 0.799759 Ni\n0.250000 0.454313 0.299759 Ni\n0.750000 0.954313 0.200241 Ni\n0.750000 0.545687 0.700241 Ni\n0.250000 0.177430 0.683327 Sn\n0.250000 0.322570 0.183327 Sn\n0.750000 0.822570 0.316673 Sn\n0.750000 0.677430 0.816673 Sn\n0.250000 0.052989 0.957457 Sn\n0.250000 0.447011 0.457457 Sn\n0.750000 0.947011 0.042543 Sn\n0.750000 0.552989 0.542543 Sn\n0.250000 0.077425 0.520242 Sn\n0.250000 0.422575 0.020242 Sn\n0.750000 0.922575 0.479758 Sn\n0.750000 0.577425 0.979758 Sn\n0.250000 0.604728 0.214970 Sn\n0.250000 0.895272 0.714970 Sn\n0.750000 0.395272 0.785030 Sn\n0.750000 0.104728 0.285030 Sn\n0.250000 0.734484 0.469291 Sn\n0.250000 0.765516 0.969291 Sn\n0.750000 0.265516 0.530709 Sn\n0.750000 0.234484 0.030709 Sn\n0.250000 0.867826 0.175285 Sn\n0.250000 0.632174 0.675285 Sn\n0.750000 0.132174 0.824715 Sn\n0.750000 0.367826 0.324715 Sn\n",
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{
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"structure_string": "Cu12 Sn10\n1.0\n3.716068 5.546681 0.000000\n-3.716068 5.546681 0.000000\n0.000000 1.514869 9.742487\nCu Sn\n12 10\ndirect\n0.371479 0.426400 0.702394 Cu\n0.573600 0.628521 0.797606 Cu\n0.628521 0.573600 0.297606 Cu\n0.426400 0.371479 0.202394 Cu\n0.198004 0.189082 0.110072 Cu\n0.810918 0.801996 0.389928 Cu\n0.801996 0.810918 0.889928 Cu\n0.189082 0.198004 0.610072 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.159656 0.840344 0.750000 Cu\n0.840344 0.159656 0.250000 Cu\n0.771703 0.446390 0.029559 Sn\n0.553610 0.228297 0.470441 Sn\n0.228297 0.553610 0.970441 Sn\n0.446390 0.771703 0.529559 Sn\n0.368800 0.058816 0.857808 Sn\n0.941184 0.631200 0.642192 Sn\n0.631200 0.941184 0.142192 Sn\n0.058816 0.368800 0.357808 Sn\n0.799676 0.200324 0.750000 Sn\n0.200324 0.799676 0.250000 Sn\n",
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{
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{
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"structure_string": "Li4 Al4 H8\n1.0\n-3.359177 3.359177 3.855697\n3.359177 -3.359177 3.855697\n3.359177 3.359177 -3.855697\nLi Al H\n4 4 8\ndirect\n0.875000 0.625000 0.750000 Li\n0.875000 0.125000 0.250000 Li\n0.875000 0.125000 0.750000 Li\n0.375000 0.125000 0.250000 Li\n0.375000 0.125000 0.750000 Al\n0.375000 0.625000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.625000 0.250000 Al\n0.562327 0.959614 0.864429 H\n0.095184 0.697898 0.135571 H\n0.447898 0.812327 0.102714 H\n0.187673 0.290386 0.635571 H\n0.709614 0.345184 0.897286 H\n0.654816 0.552102 0.364429 H\n0.302102 0.437673 0.397286 H\n0.040386 0.904816 0.602714 H\n",
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{
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"structure_string": "Na3 La3 H6 S6 O27\n1.0\n3.574761 -6.191668 0.000000\n3.574761 6.191668 0.000000\n0.000000 0.000000 13.058800\nNa La H S O\n3 3 6 6 27\ndirect\n0.527834 0.527834 0.500000 Na\n0.472166 0.000000 0.833333 Na\n0.000000 0.472166 0.166667 Na\n0.564308 0.564308 0.000000 La\n0.000000 0.435692 0.666667 La\n0.435692 0.000000 0.333333 La\n0.046785 0.095882 0.372299 H\n0.049097 0.953215 0.038966 H\n0.950903 0.904118 0.294368 H\n0.953215 0.049097 0.961034 H\n0.095882 0.046785 0.627701 H\n0.904118 0.950903 0.705632 H\n0.452794 0.012179 0.087324 S\n0.987821 0.440615 0.420658 S\n0.547206 0.559385 0.246009 S\n0.559385 0.547206 0.753991 S\n0.440615 0.987821 0.579342 S\n0.012179 0.452794 0.912676 S\n0.880005 0.495885 0.986210 O\n0.872750 0.259732 0.847392 O\n0.131250 0.637020 0.840308 O\n0.740268 0.613018 0.180725 O\n0.836643 0.246434 0.360232 O\n0.386982 0.127250 0.514058 O\n0.127250 0.386982 0.485942 O\n0.362980 0.494230 0.173642 O\n0.753566 0.590209 0.693566 O\n0.505770 0.868750 0.506975 O\n0.163357 0.409791 0.973101 O\n0.590209 0.753566 0.306434 O\n0.000000 0.080725 0.666667 O\n0.384120 0.504115 0.680457 O\n0.119995 0.615880 0.347124 O\n0.504115 0.384120 0.319543 O\n0.246434 0.836643 0.639768 O\n0.080725 0.000000 0.333333 O\n0.494230 0.362980 0.826358 O\n0.868750 0.505770 0.493025 O\n0.919275 0.919275 0.000000 O\n0.495885 0.880005 0.013790 O\n0.613018 0.740268 0.819275 O\n0.259732 0.872750 0.152608 O\n0.409791 0.163357 0.026899 O\n0.615880 0.119995 0.652876 O\n0.637020 0.131250 0.159692 O\n",
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{
"id": "mp-31024",
"created_at": "2022-09-04T14:43:17.116613Z",
"structure_string": "Sc5 C1 Cl8\n1.0\n1.772287 9.102093 0.000000\n-1.772287 9.102093 0.000000\n0.000000 7.818281 9.378871\nSc C Cl\n5 1 8\ndirect\n0.158101 0.158101 0.329765 Sc\n0.841899 0.841899 0.670235 Sc\n0.511604 0.511604 0.612990 Sc\n0.488396 0.488396 0.387010 Sc\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 C\n0.971731 0.971731 0.235841 Cl\n0.028269 0.028269 0.764159 Cl\n0.669815 0.669815 0.168847 Cl\n0.330185 0.330185 0.831153 Cl\n0.302437 0.302437 0.564765 Cl\n0.697563 0.697563 0.435235 Cl\n0.629078 0.629078 0.898647 Cl\n0.370922 0.370922 0.101353 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sc",
"C",
"Cl"
],
"chemical_system": "C-Cl-Sc",
"density": 2.855896124781308,
"density_atomic": 0.04626708701533476,
"volume": 302.5909107992868,
"volume_molar": 13.016036125213637,
"formula_full": "Sc5 C1 Cl8",
"formula_reduced": "Sc5CCl8",
"formula_anonymous": "AB5C8",
"energy": -86.19343293,
"energy_per_atom": -6.156673780714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.28143293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0073614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.125000Z",
"spacegroup": 12
},
{
"id": "mp-31502",
"created_at": "2022-09-04T14:43:17.129231Z",
"structure_string": "Sc2 Cd14\n1.0\n3.724150 -5.097471 0.000000\n3.724150 5.097471 0.000000\n0.000000 0.000000 9.434158\nSc Cd\n2 14\ndirect\n0.521524 0.478476 0.250000 Sc\n0.478476 0.521524 0.750000 Sc\n0.596735 0.997581 0.250000 Cd\n0.403265 0.002419 0.750000 Cd\n0.997581 0.596735 0.750000 Cd\n0.002419 0.403265 0.250000 Cd\n0.290898 0.709102 0.482530 Cd\n0.709102 0.290898 0.982530 Cd\n0.709102 0.290898 0.517470 Cd\n0.290898 0.709102 0.017470 Cd\n0.211848 0.211848 0.500000 Cd\n0.788152 0.788152 0.000000 Cd\n0.788152 0.788152 0.500000 Cd\n0.211848 0.211848 0.000000 Cd\n0.084773 0.915227 0.250000 Cd\n0.915227 0.084773 0.750000 Cd\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sc",
"Cd"
],
"chemical_system": "Cd-Sc",
"density": 7.712587831614331,
"density_atomic": 0.04466886452013385,
"volume": 358.19133017782957,
"volume_molar": 13.481741308390784,
"formula_full": "Sc2 Cd14",
"formula_reduced": "ScCd7",
"formula_anonymous": "AB7",
"energy": -27.29112667,
"energy_per_atom": -1.705695416875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.29112667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1276963,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.861000Z",
"spacegroup": 63
}
]
}