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{
"id": "mp-1001011",
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{
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{
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"created_at": "2022-09-04T14:42:11.703774Z",
"structure_string": "Sc4 Zn2 Se8\n1.0\n0.000000 5.534947 5.534947\n5.534947 0.000000 5.534947\n5.534947 5.534947 0.000000\nSc Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.860848 0.379717 0.379717 Se\n0.379717 0.860848 0.379717 Se\n0.379717 0.379717 0.860848 Se\n0.379717 0.379717 0.379717 Se\n0.389152 0.870283 0.870283 Se\n0.870283 0.389152 0.870283 Se\n0.870283 0.870283 0.389152 Se\n0.870283 0.870283 0.870283 Se\n",
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{
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"created_at": "2022-09-04T14:44:11.878991Z",
"structure_string": "Zn2 In4 Se8\n1.0\n0.000000 5.659190 5.659190\n5.659190 0.000000 5.659190\n5.659190 5.659190 0.000000\nZn In Se\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.125000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.625000 0.625000 0.625000 In\n0.861234 0.379589 0.379589 Se\n0.379589 0.861234 0.379589 Se\n0.379589 0.379589 0.861234 Se\n0.379589 0.379589 0.379589 Se\n0.388766 0.870411 0.870411 Se\n0.870411 0.388766 0.870411 Se\n0.870411 0.870411 0.388766 Se\n0.870411 0.870411 0.870411 Se\n",
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{
"id": "mp-1001019",
"created_at": "2022-09-04T14:44:30.808573Z",
"structure_string": "Mg2 Sc4 Se8\n1.0\n0.000000 5.612674 5.612674\n5.612674 0.000000 5.612674\n5.612674 5.612674 0.000000\nMg Sc Se\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.851433 0.382856 0.382856 Se\n0.382856 0.851433 0.382856 Se\n0.382856 0.382856 0.851433 Se\n0.382856 0.382856 0.382856 Se\n0.398567 0.867144 0.867144 Se\n0.867144 0.398567 0.867144 Se\n0.867144 0.867144 0.398567 Se\n0.867144 0.867144 0.867144 Se\n",
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{
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"created_at": "2022-09-04T14:41:23.000549Z",
"structure_string": "Y4 Zn2 Se8\n1.0\n0.000000 5.778746 5.778746\n5.778746 0.000000 5.778746\n5.778746 5.778746 0.000000\nY Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Y\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Y\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.869724 0.376759 0.376759 Se\n0.376759 0.869724 0.376759 Se\n0.376759 0.376759 0.869724 Se\n0.376759 0.376759 0.376759 Se\n0.380276 0.873241 0.873241 Se\n0.873241 0.380276 0.873241 Se\n0.873241 0.873241 0.380276 Se\n0.873241 0.873241 0.873241 Se\n",
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{
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"created_at": "2022-09-04T14:40:20.903665Z",
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{
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{
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"structure_string": "Mg2 In4 Se8\n1.0\n0.000000 5.729395 5.729395\n5.729395 0.000000 5.729395\n5.729395 5.729395 0.000000\nMg In Se\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.125000 0.125000 0.625000 In\n0.125000 0.625000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.125000 0.125000 0.125000 In\n0.882189 0.882189 0.882189 Se\n0.353432 0.882189 0.882189 Se\n0.882189 0.353432 0.882189 Se\n0.882189 0.882189 0.353432 Se\n0.367811 0.896568 0.367811 Se\n0.367811 0.367811 0.896568 Se\n0.896568 0.367811 0.367811 Se\n0.367811 0.367811 0.367811 Se\n",
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{
"id": "mp-1001069",
"created_at": "2022-09-04T14:48:28.178662Z",
"structure_string": "Li48 P16 S61\n1.0\n16.230346 0.000000 0.000000\n0.000000 12.488742 0.000000\n0.000000 0.035729 13.088290\nLi P S\n48 16 61\ndirect\n0.107297 0.194508 0.667585 Li\n0.105435 0.692632 0.668328 Li\n0.607229 0.195289 0.668162 Li\n0.605998 0.692959 0.665442 Li\n0.641362 0.305500 0.332799 Li\n0.652245 0.792551 0.329902 Li\n0.140425 0.306197 0.331654 Li\n0.151620 0.792450 0.329947 Li\n0.640852 0.444545 0.833106 Li\n0.641209 0.943217 0.831760 Li\n0.152843 0.458789 0.828357 Li\n0.140450 0.943459 0.831795 Li\n0.107747 0.054627 0.167497 Li\n0.105454 0.557581 0.168710 Li\n0.608780 0.056745 0.166550 Li\n0.608958 0.554314 0.169512 Li\n0.859575 0.306197 0.331654 Li\n0.848380 0.792450 0.329947 Li\n0.358638 0.305500 0.332799 Li\n0.347755 0.792551 0.329902 Li\n0.892703 0.194508 0.667585 Li\n0.894565 0.692632 0.668328 Li\n0.392771 0.195289 0.668162 Li\n0.394002 0.692959 0.665442 Li\n0.892253 0.054627 0.167497 Li\n0.894546 0.557581 0.168710 Li\n0.391220 0.056745 0.166550 Li\n0.391042 0.554314 0.169512 Li\n0.847157 0.458789 0.828357 Li\n0.859550 0.943459 0.831795 Li\n0.359148 0.444545 0.833106 Li\n0.358791 0.943217 0.831760 Li\n0.138042 0.232763 0.007057 Li\n0.123114 0.743611 0.000124 Li\n0.624547 0.251633 0.998710 Li\n0.625859 0.747874 0.001375 Li\n0.138560 0.018284 0.507406 Li\n0.122764 0.505423 0.499684 Li\n0.638441 0.018480 0.507681 Li\n0.623566 0.504503 0.499240 Li\n0.861958 0.232763 0.007057 Li\n0.876886 0.743611 0.000124 Li\n0.375453 0.251633 0.998710 Li\n0.374141 0.747874 0.001375 Li\n0.861440 0.018284 0.507406 Li\n0.877236 0.505423 0.499684 Li\n0.361559 0.018480 0.507681 Li\n0.376434 0.504503 0.499240 Li\n0.000000 0.078200 0.910490 P\n0.000000 0.562845 0.911046 P\n0.500000 0.076034 0.910367 P\n0.500000 0.576874 0.910485 P\n0.751544 0.424157 0.088849 P\n0.750737 0.923488 0.090331 P\n0.248456 0.424157 0.088849 P\n0.249263 0.923488 0.090331 P\n0.750542 0.326535 0.588765 P\n0.750009 0.824728 0.589264 P\n0.249458 0.326535 0.588765 P\n0.249991 0.824728 0.589264 P\n0.000000 0.171269 0.410335 P\n0.000000 0.687510 0.410805 P\n0.500000 0.171343 0.410357 P\n0.500000 0.687390 0.410839 P\n0.000000 0.915448 0.899797 S\n0.500000 0.413426 0.899426 S\n0.500000 0.913261 0.899894 S\n0.750607 0.087263 0.101673 S\n0.750518 0.586590 0.099564 S\n0.249393 0.087263 0.101673 S\n0.249482 0.586590 0.099564 S\n0.750283 0.161610 0.601630 S\n0.749736 0.662626 0.601151 S\n0.249717 0.161610 0.601630 S\n0.250264 0.662626 0.601151 S\n0.000000 0.333975 0.399271 S\n0.500000 0.334122 0.398738 S\n0.000000 0.138954 0.059500 S\n0.000000 0.636967 0.059490 S\n0.500000 0.136970 0.059392 S\n0.500000 0.635856 0.059913 S\n0.751269 0.363287 0.939086 S\n0.750177 0.863649 0.941822 S\n0.248731 0.363287 0.939086 S\n0.249823 0.863649 0.941822 S\n0.750705 0.386208 0.440324 S\n0.749893 0.886515 0.439178 S\n0.249295 0.386208 0.440324 S\n0.250107 0.886515 0.439178 S\n0.000000 0.110161 0.559572 S\n0.000000 0.613124 0.559437 S\n0.500000 0.110694 0.559749 S\n0.500000 0.612029 0.559270 S\n0.106647 0.137068 0.846192 S\n0.105429 0.636130 0.845182 S\n0.606816 0.134568 0.846304 S\n0.606793 0.635165 0.846251 S\n0.645282 0.363497 0.152708 S\n0.643763 0.865688 0.155416 S\n0.141259 0.364761 0.150654 S\n0.142991 0.864089 0.154786 S\n0.644084 0.383934 0.653435 S\n0.642882 0.885116 0.650874 S\n0.142849 0.383931 0.653903 S\n0.143195 0.885522 0.650646 S\n0.106596 0.112441 0.346075 S\n0.105546 0.614634 0.345348 S\n0.606548 0.112280 0.346233 S\n0.605455 0.614819 0.344936 S\n0.858741 0.364761 0.150654 S\n0.857009 0.864089 0.154786 S\n0.354718 0.363497 0.152708 S\n0.356237 0.865688 0.155416 S\n0.893353 0.137068 0.846192 S\n0.894571 0.636130 0.845182 S\n0.393184 0.134568 0.846304 S\n0.393207 0.635165 0.846251 S\n0.893404 0.112441 0.346075 S\n0.894454 0.614634 0.345348 S\n0.393452 0.112280 0.346233 S\n0.394545 0.614819 0.344936 S\n0.857151 0.383931 0.653903 S\n0.856805 0.885522 0.650646 S\n0.355916 0.383934 0.653435 S\n0.357118 0.885116 0.650874 S\n",
"nsites": 125,
"nelements": 3,
"elements": [
"Li",
"P",
"S"
],
"chemical_system": "Li-P-S",
"density": 1.7430112429338835,
"density_atomic": 0.04711732560552785,
"volume": 2652.9519320879044,
"volume_molar": 12.781159971637859,
"formula_full": "Li48 P16 S61",
"formula_reduced": "Li48P16S61",
"formula_anonymous": "A16B48C61",
"energy": -576.32491426,
"energy_per_atom": -4.61059931408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.64191426,
"band_gap": 2.2955,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:20.886000Z",
"spacegroup": 6
}
]
}