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{
"id": "mp-1228272",
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{
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{
"id": "mp-29476",
"created_at": "2022-09-04T14:39:43.343174Z",
"structure_string": "Cu12 Sb4 Se12\n1.0\n6.916201 0.000000 0.000000\n0.000000 8.046726 0.000000\n0.000000 0.000000 10.584337\nCu Sb Se\n12 4 12\ndirect\n0.066136 0.691827 0.250000 Cu\n0.566136 0.808173 0.750000 Cu\n0.933864 0.308173 0.750000 Cu\n0.433864 0.191827 0.250000 Cu\n0.253495 0.099454 0.046147 Cu\n0.753495 0.400546 0.953853 Cu\n0.246505 0.599454 0.453853 Cu\n0.746505 0.900546 0.546147 Cu\n0.746505 0.900546 0.953853 Cu\n0.246505 0.599454 0.046147 Cu\n0.753495 0.400546 0.546147 Cu\n0.253495 0.099454 0.453853 Cu\n0.109129 0.755440 0.750000 Sb\n0.609129 0.744560 0.250000 Sb\n0.390871 0.255440 0.750000 Sb\n0.890871 0.244560 0.250000 Sb\n0.348827 0.843979 0.937532 Se\n0.848827 0.656021 0.062468 Se\n0.651173 0.156021 0.437532 Se\n0.151173 0.343979 0.562468 Se\n0.141000 0.998329 0.250000 Se\n0.641000 0.501671 0.750000 Se\n0.359000 0.498329 0.250000 Se\n0.859000 0.001671 0.750000 Se\n0.651173 0.156021 0.062468 Se\n0.151173 0.343979 0.937532 Se\n0.848827 0.656021 0.437532 Se\n0.348827 0.843979 0.562468 Se\n",
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{
"id": "mp-867800",
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"structure_string": "Ac2 Se6\n1.0\n3.127850 -5.417595 0.000000\n3.127850 5.417595 0.000000\n0.000000 0.000000 6.117890\nAc Se\n2 6\ndirect\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n0.173855 0.347710 0.250000 Se\n0.652290 0.826145 0.250000 Se\n0.173855 0.826145 0.250000 Se\n0.826145 0.652290 0.750000 Se\n0.347710 0.173855 0.750000 Se\n0.826145 0.173855 0.750000 Se\n",
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{
"id": "mp-1223069",
"created_at": "2022-09-04T14:39:43.352812Z",
"structure_string": "La4 Se7 S1\n1.0\n4.254027 0.000000 0.000000\n0.015807 8.518955 0.000000\n0.002064 0.032558 8.603085\nLa Se S\n4 7 1\ndirect\n0.275380 0.627021 0.717909 La\n0.780559 0.866758 0.279028 La\n0.718780 0.378803 0.278742 La\n0.223178 0.126849 0.723850 La\n0.319558 0.881865 0.002226 Se\n0.818958 0.618223 0.997280 Se\n0.681004 0.117528 0.998875 Se\n0.181506 0.382321 0.002533 Se\n0.757523 0.874498 0.634444 Se\n0.742478 0.375085 0.634399 Se\n0.241884 0.125229 0.365000 Se\n0.259192 0.625820 0.365714 S\n",
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{
"id": "mp-1112994",
"created_at": "2022-09-04T14:39:43.359688Z",
"structure_string": "Cs2 Na1 Au1 Cl6\n1.0\n0.000000 5.354741 5.354741\n5.354741 0.000000 5.354741\n5.354741 5.354741 0.000000\nCs Na Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.763442 0.236558 0.236558 Cl\n0.236558 0.236558 0.763442 Cl\n0.236558 0.763442 0.763442 Cl\n0.236558 0.763442 0.236558 Cl\n0.763442 0.236558 0.763442 Cl\n0.763442 0.763442 0.236558 Cl\n",
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{
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"structure_string": "V8 Pb6 O6 F38\n1.0\n5.203835 -9.013306 0.000000\n5.203835 9.013306 0.000000\n0.000000 0.000000 9.298462\nV Pb O F\n8 6 6 38\ndirect\n0.926764 0.232409 0.204816 V\n0.305645 0.073236 0.204816 V\n0.767591 0.694355 0.204816 V\n0.232409 0.926764 0.704816 V\n0.073236 0.305645 0.704816 V\n0.694355 0.767591 0.704816 V\n0.666667 0.333333 0.929490 V\n0.333333 0.666667 0.429490 V\n0.074815 0.609543 0.024560 Pb\n0.534728 0.925185 0.024560 Pb\n0.390457 0.465272 0.024560 Pb\n0.609543 0.074815 0.524560 Pb\n0.925185 0.534728 0.524560 Pb\n0.465272 0.390457 0.524560 Pb\n0.007909 0.165456 0.296688 O\n0.157548 0.992091 0.296688 O\n0.834544 0.842452 0.296688 O\n0.165456 0.007909 0.796688 O\n0.992091 0.157548 0.796688 O\n0.842452 0.834544 0.796688 O\n0.087972 0.365524 0.088738 F\n0.277552 0.912028 0.088738 F\n0.634476 0.722448 0.088738 F\n0.365524 0.087972 0.588738 F\n0.912028 0.277552 0.588738 F\n0.722448 0.634476 0.588738 F\n0.838830 0.098360 0.059102 F\n0.259530 0.161170 0.059102 F\n0.901640 0.740470 0.059102 F\n0.098360 0.838830 0.559102 F\n0.161170 0.259530 0.559102 F\n0.740470 0.901640 0.559102 F\n0.736972 0.134281 0.291303 F\n0.397309 0.263028 0.291303 F\n0.865719 0.602691 0.291303 F\n0.134281 0.736972 0.791303 F\n0.263028 0.397309 0.791303 F\n0.602691 0.865719 0.791303 F\n0.956358 0.397345 0.310183 F\n0.440988 0.043642 0.310183 F\n0.602655 0.559012 0.310183 F\n0.397345 0.956358 0.810183 F\n0.043642 0.440988 0.810183 F\n0.559012 0.602655 0.810183 F\n0.828190 0.361327 0.053938 F\n0.533137 0.171810 0.053938 F\n0.638673 0.466863 0.053938 F\n0.361327 0.828190 0.553938 F\n0.171810 0.533137 0.553938 F\n0.466863 0.638673 0.553938 F\n0.808982 0.490681 0.818772 F\n0.681700 0.191018 0.818772 F\n0.509319 0.318300 0.818772 F\n0.490681 0.808982 0.318772 F\n0.191018 0.681700 0.318772 F\n0.318300 0.509319 0.318772 F\n0.333333 0.666667 0.016098 F\n0.666667 0.333333 0.516098 F\n",
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{
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"structure_string": "Li2 Cu4 F8\n1.0\n9.862761 0.000000 0.000000\n0.000000 3.018575 0.000000\n0.000000 0.519730 5.262769\nLi Cu F\n2 4 8\ndirect\n0.250000 0.962945 0.221817 Li\n0.750000 0.037055 0.778183 Li\n0.074606 0.641341 0.734936 Cu\n0.425394 0.641341 0.734936 Cu\n0.574606 0.358659 0.265064 Cu\n0.925394 0.358659 0.265064 Cu\n0.616961 0.675556 0.581464 F\n0.883039 0.675556 0.581464 F\n0.250000 0.573794 0.929295 F\n0.750000 0.426206 0.070705 F\n0.116961 0.324444 0.418536 F\n0.383039 0.324444 0.418536 F\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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{
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"structure_string": "Mg6 Si7 Ni16\n1.0\n0.000000 5.648201 5.648201\n5.648201 0.000000 5.648201\n5.648201 5.648201 0.000000\nMg Si Ni\n6 7 16\ndirect\n0.203947 0.203947 0.796053 Mg\n0.203947 0.796053 0.203947 Mg\n0.203947 0.796053 0.796053 Mg\n0.796053 0.203947 0.796053 Mg\n0.796053 0.203947 0.203947 Mg\n0.796053 0.796053 0.203947 Mg\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.167882 0.496354 0.167882 Ni\n0.382114 0.853659 0.382114 Ni\n0.617886 0.617886 0.617886 Ni\n0.167882 0.167882 0.496354 Ni\n0.617886 0.146341 0.617886 Ni\n0.617886 0.617886 0.146341 Ni\n0.832118 0.503646 0.832118 Ni\n0.146341 0.617886 0.617886 Ni\n0.382114 0.382114 0.382114 Ni\n0.167882 0.167882 0.167882 Ni\n0.832118 0.832118 0.832118 Ni\n0.832118 0.832118 0.503646 Ni\n0.382114 0.382114 0.853659 Ni\n0.503646 0.832118 0.832118 Ni\n0.853659 0.382114 0.382114 Ni\n0.496354 0.167882 0.167882 Ni\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -155.91309225,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003751,
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"updated_at": "2021-11-28T01:34:28.172000Z",
"spacegroup": 225
},
{
"id": "mp-1046275",
"created_at": "2022-09-04T14:39:43.382966Z",
"structure_string": "Sr4 Y2 Cu4 Sb2 O14\n1.0\n-2.712814 2.728244 12.329042\n2.712814 -2.728244 12.329042\n2.712814 2.728244 -12.329042\nSr Y Cu Sb O\n4 2 4 2 14\ndirect\n0.635408 0.660664 0.012174 Sr\n0.364592 0.376766 0.025255 Sr\n0.148490 0.160664 0.025255 Sr\n0.851510 0.876766 0.012174 Sr\n0.000000 0.014781 0.014781 Y\n0.500000 0.514781 0.014781 Y\n0.566793 0.081718 0.515808 Cu\n0.433207 0.949016 0.514925 Cu\n0.065909 0.581718 0.514925 Cu\n0.934091 0.449016 0.515808 Cu\n0.257633 0.740616 0.498249 Sb\n0.742367 0.240616 0.482984 Sb\n0.614169 0.881068 0.995237 O\n0.385831 0.381068 0.266898 O\n0.804641 0.819398 0.504718 O\n0.195359 0.700076 0.014757 O\n0.814680 0.319398 0.014757 O\n0.185320 0.200076 0.504718 O\n0.314392 0.330224 0.525161 O\n0.685608 0.210769 0.015832 O\n0.305063 0.830224 0.015832 O\n0.694937 0.710769 0.525161 O\n0.174949 0.676743 0.524530 O\n0.825051 0.349581 0.501794 O\n0.652213 0.176743 0.501794 O\n0.347787 0.849581 0.524530 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Y",
"Cu",
"Sb",
"O"
],
"chemical_system": "Cu-O-Sb-Sr-Y",
"density": 5.686723962863575,
"density_atomic": 0.07123292825983672,
"volume": 364.99973586877775,
"volume_molar": 8.454153026017694,
"formula_full": "Sr4 Y2 Cu4 Sb2 O14",
"formula_reduced": "Sr2YCu2SbO7",
"formula_anonymous": "ABC2D2E7",
"energy": -174.93367204,
"energy_per_atom": -6.728218155384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.31567204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0125686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.306000Z",
"spacegroup": 46
},
{
"id": "mp-1192988",
"created_at": "2022-09-04T14:39:43.384937Z",
"structure_string": "Mn8 Sn4 Te16\n1.0\n13.872241 0.000000 0.000000\n0.000000 8.204888 0.000000\n0.000000 0.000000 7.341299\nMn Sn Te\n8 4 16\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.236330 0.750000 0.513170 Mn\n0.736330 0.750000 0.986830 Mn\n0.763670 0.250000 0.486830 Mn\n0.263670 0.250000 0.013170 Mn\n0.410736 0.750000 0.924800 Sn\n0.910736 0.750000 0.575200 Sn\n0.589264 0.250000 0.075200 Sn\n0.089264 0.250000 0.424800 Sn\n0.327607 0.482005 0.720115 Te\n0.827607 0.017995 0.779885 Te\n0.672393 0.982005 0.279885 Te\n0.172393 0.517995 0.220115 Te\n0.672393 0.517995 0.279885 Te\n0.172393 0.982005 0.220115 Te\n0.327607 0.017995 0.720115 Te\n0.827607 0.482005 0.779885 Te\n0.410098 0.750000 0.338654 Te\n0.910098 0.750000 0.161346 Te\n0.589902 0.250000 0.661346 Te\n0.089902 0.250000 0.838654 Te\n0.591117 0.750000 0.723845 Te\n0.091117 0.750000 0.776155 Te\n0.408883 0.250000 0.276155 Te\n0.908883 0.250000 0.223845 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"Te"
],
"chemical_system": "Mn-Sn-Te",
"density": 5.874259902379807,
"density_atomic": 0.03350933710217208,
"volume": 835.5880008794633,
"volume_molar": 17.97153056665404,
"formula_full": "Mn8 Sn4 Te16",
"formula_reduced": "Mn2SnTe4",
"formula_anonymous": "AB2C4",
"energy": -149.75518341,
"energy_per_atom": -5.3483994075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.00318341,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.4115367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.867000Z",
"spacegroup": 62
}
]
}