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{
"id": "mp-20696",
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"structure_string": "Fe12 W12 C4\n1.0\n0.000000 5.537839 5.537839\n5.537839 0.000000 5.537839\n5.537839 5.537839 0.000000\nFe W C\n12 12 4\ndirect\n0.827306 0.518083 0.827306 Fe\n0.422694 0.422694 0.731917 Fe\n0.518083 0.827306 0.827306 Fe\n0.827306 0.827306 0.827306 Fe\n0.827306 0.827306 0.518083 Fe\n0.422694 0.422694 0.422694 Fe\n0.625000 0.625000 0.625000 Fe\n0.731917 0.422694 0.422694 Fe\n0.422694 0.731917 0.422694 Fe\n0.625000 0.625000 0.125000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.453323 0.046677 0.046677 W\n0.453323 0.453323 0.046677 W\n0.796677 0.203323 0.203323 W\n0.046677 0.046677 0.453323 W\n0.203323 0.796677 0.796677 W\n0.203323 0.203323 0.796677 W\n0.796677 0.796677 0.203323 W\n0.453323 0.046677 0.453323 W\n0.046677 0.453323 0.453323 W\n0.796677 0.203323 0.796677 W\n0.203323 0.796677 0.203323 W\n0.046677 0.453323 0.046677 W\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.125000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.125000 0.625000 C\n",
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{
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"structure_string": "Pu6 Th2\n1.0\n3.447980 -5.972076 0.000000\n3.447980 5.972076 0.000000\n0.000000 0.000000 5.439356\nPu Th\n6 2\ndirect\n0.163522 0.327044 0.250000 Pu\n0.672956 0.836478 0.250000 Pu\n0.163522 0.836478 0.250000 Pu\n0.836478 0.672956 0.750000 Pu\n0.327044 0.163522 0.750000 Pu\n0.836478 0.163522 0.750000 Pu\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n",
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{
"id": "mp-1221719",
"created_at": "2022-09-04T14:39:29.991432Z",
"structure_string": "Mo18 Os12\n1.0\n0.000000 0.000000 4.977927\n9.674349 -0.010415 0.000000\n-0.010415 9.674349 0.000000\nMo Os\n18 12\ndirect\n0.499445 0.103853 0.896147 Mo\n0.499445 0.896147 0.103853 Mo\n0.999138 0.396960 0.396960 Mo\n0.999138 0.603040 0.603040 Mo\n0.499767 0.369253 0.961805 Mo\n0.499767 0.630747 0.038195 Mo\n0.000866 0.132104 0.464986 Mo\n0.000866 0.867896 0.535014 Mo\n0.499767 0.961805 0.369253 Mo\n0.499767 0.038195 0.630747 Mo\n0.000866 0.464986 0.132104 Mo\n0.000866 0.535014 0.867896 Mo\n0.748390 0.180933 0.180933 Mo\n0.748390 0.819067 0.819067 Mo\n0.750876 0.680976 0.319024 Mo\n0.750876 0.319024 0.680976 Mo\n0.250344 0.817800 0.817800 Mo\n0.250344 0.182200 0.182200 Mo\n0.498526 0.500000 0.500000 Os\n0.001545 0.000000 0.000000 Os\n0.498332 0.433959 0.235933 Os\n0.498332 0.566041 0.764067 Os\n0.001680 0.068356 0.736357 Os\n0.001680 0.931644 0.263643 Os\n0.498332 0.235933 0.433959 Os\n0.498332 0.764067 0.566041 Os\n0.001680 0.736357 0.068356 Os\n0.001680 0.263643 0.931644 Os\n0.250481 0.318901 0.681099 Os\n0.250481 0.681099 0.318901 Os\n",
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{
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"structure_string": "Tb1 Ta3\n1.0\n0.000000 3.441803 3.441803\n3.441803 0.000000 3.441803\n3.441803 3.441803 0.000000\nTb Ta\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Ta\n",
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{
"id": "mp-607369",
"created_at": "2022-09-04T14:41:45.254469Z",
"structure_string": "Zn10 B6 Ir14\n1.0\n2.822775 0.000000 0.000000\n0.000000 11.465643 0.000000\n0.000000 0.000000 12.243201\nZn B Ir\n10 6 14\ndirect\n0.500000 0.936810 0.157263 Zn\n0.500000 0.563190 0.157263 Zn\n0.500000 0.365693 0.639270 Zn\n0.500000 0.134307 0.639270 Zn\n0.500000 0.063190 0.842737 Zn\n0.500000 0.436810 0.842737 Zn\n0.500000 0.750000 0.034266 Zn\n0.500000 0.865693 0.360730 Zn\n0.500000 0.634307 0.360730 Zn\n0.500000 0.250000 0.965734 Zn\n0.500000 0.880810 0.588878 B\n0.500000 0.380810 0.411122 B\n0.500000 0.250000 0.226297 B\n0.500000 0.119190 0.411122 B\n0.500000 0.619190 0.588878 B\n0.500000 0.750000 0.773703 B\n0.000000 0.593491 0.942462 Ir\n0.000000 0.886818 0.724240 Ir\n0.000000 0.906509 0.942462 Ir\n0.000000 0.250000 0.475416 Ir\n0.000000 0.250000 0.784363 Ir\n0.000000 0.406509 0.057538 Ir\n0.000000 0.613182 0.724240 Ir\n0.000000 0.113182 0.275760 Ir\n0.000000 0.386818 0.275760 Ir\n0.000000 0.000000 0.500000 Ir\n0.000000 0.750000 0.524584 Ir\n0.000000 0.750000 0.215637 Ir\n0.000000 0.093491 0.057538 Ir\n0.000000 0.500000 0.500000 Ir\n",
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"density": 14.290027190301798,
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"formula_full": "Zn10 B6 Ir14",
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"energy": -179.32930725,
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"updated_at": "2021-11-28T01:35:26.937000Z",
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{
"id": "mp-1200984",
"created_at": "2022-09-04T14:46:07.122956Z",
"structure_string": "Dy6 Si22 Pt46\n1.0\n0.000000 8.499577 8.499577\n8.499577 0.000000 8.499577\n8.499577 8.499577 0.000000\nDy Si Pt\n6 22 46\ndirect\n0.000000 0.000000 0.500000 Dy\n0.500000 0.000000 0.500000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Dy\n0.828833 0.828833 0.171167 Si\n0.171167 0.828833 0.171167 Si\n0.828833 0.171167 0.171167 Si\n0.171167 0.171167 0.828833 Si\n0.828833 0.171167 0.828833 Si\n0.171167 0.828833 0.828833 Si\n0.834827 0.834827 0.495520 Si\n0.834827 0.495520 0.834827 Si\n0.495520 0.834827 0.834827 Si\n0.834827 0.834827 0.834827 Si\n0.165173 0.165173 0.504480 Si\n0.165173 0.504480 0.165173 Si\n0.504480 0.165173 0.165173 Si\n0.165173 0.165173 0.165173 Si\n0.606473 0.606473 0.180581 Si\n0.606473 0.180581 0.606473 Si\n0.180581 0.606473 0.606473 Si\n0.606473 0.606473 0.606473 Si\n0.393527 0.393527 0.819419 Si\n0.393527 0.819419 0.393527 Si\n0.819419 0.393527 0.393527 Si\n0.393527 0.393527 0.393527 Si\n0.917257 0.917257 0.248230 Pt\n0.917257 0.248230 0.917257 Pt\n0.248230 0.917257 0.917257 Pt\n0.917257 0.917257 0.917257 Pt\n0.082743 0.082743 0.751770 Pt\n0.082743 0.751770 0.082743 Pt\n0.751770 0.082743 0.082743 Pt\n0.082743 0.082743 0.082743 Pt\n0.691821 0.691821 0.924536 Pt\n0.691821 0.924536 0.691821 Pt\n0.924536 0.691821 0.691821 Pt\n0.691821 0.691821 0.691821 Pt\n0.308179 0.308179 0.075464 Pt\n0.308179 0.075464 0.308179 Pt\n0.075464 0.308179 0.308179 Pt\n0.308179 0.308179 0.308179 Pt\n0.625487 0.625487 0.374513 Pt\n0.374513 0.625487 0.374513 Pt\n0.625487 0.374513 0.374513 Pt\n0.374513 0.374513 0.625487 Pt\n0.625487 0.374513 0.625487 Pt\n0.374513 0.625487 0.625487 Pt\n0.747842 0.082735 0.421582 Pt\n0.747842 0.747842 0.421582 Pt\n0.082735 0.747842 0.421582 Pt\n0.747842 0.421582 0.082735 Pt\n0.082735 0.421582 0.747842 Pt\n0.747842 0.421582 0.747842 Pt\n0.421582 0.747842 0.747842 Pt\n0.421582 0.082735 0.747842 Pt\n0.421582 0.747842 0.082735 Pt\n0.082735 0.747842 0.747842 Pt\n0.747842 0.747842 0.082735 Pt\n0.747842 0.082735 0.747842 Pt\n0.252158 0.917265 0.578418 Pt\n0.252158 0.252158 0.578418 Pt\n0.917265 0.252158 0.578418 Pt\n0.252158 0.578418 0.917265 Pt\n0.917265 0.578418 0.252158 Pt\n0.252158 0.578418 0.252158 Pt\n0.578418 0.252158 0.252158 Pt\n0.578418 0.917265 0.252158 Pt\n0.578418 0.252158 0.917265 Pt\n0.917265 0.252158 0.252158 Pt\n0.252158 0.252158 0.917265 Pt\n0.252158 0.917265 0.252158 Pt\n",
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{
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{
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{
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{
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{
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"formula_full": "Sn2 Pd3 Pt3",
"formula_reduced": "Sn2(PdPt)3",
"formula_anonymous": "A2B3C3",
"energy": -45.46140559,
"energy_per_atom": -5.68267569875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.46140559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.709000Z",
"spacegroup": 47
},
{
"id": "mp-1178889",
"created_at": "2022-09-04T14:40:34.905954Z",
"structure_string": "U4 Mo4\n1.0\n5.108309 0.000000 -0.665171\n0.000000 3.020080 0.000000\n1.280353 0.000000 9.905153\nU Mo\n4 4\ndirect\n0.250166 0.423102 0.341501 U\n0.749834 0.923102 0.158499 U\n0.749834 0.576898 0.658499 U\n0.250166 0.076898 0.841501 U\n0.750184 0.395605 0.902951 Mo\n0.249816 0.895605 0.597049 Mo\n0.249816 0.604395 0.097049 Mo\n0.750184 0.104395 0.402951 Mo\n",
"nsites": 8,
"nelements": 2,
"elements": [
"U",
"Mo"
],
"chemical_system": "Mo-U",
"density": 14.276091087366853,
"density_atomic": 0.05148540926184713,
"volume": 155.38382844182496,
"volume_molar": 11.696791083804516,
"formula_full": "U4 Mo4",
"formula_reduced": "UMo",
"formula_anonymous": "AB",
"energy": -85.57051333,
"energy_per_atom": -10.69631416625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.57051333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.510000Z",
"spacegroup": 62
}
]
}