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{
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{
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{
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{
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{
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{
"id": "mp-1220421",
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"structure_string": "Nd1 Ti12 Bi15 O48\n1.0\n5.491027 0.000000 0.000000\n-0.015561 -10.900162 0.000000\n-2.726256 0.001765 -16.700497\nNd Ti Bi O\n1 12 15 48\ndirect\n0.483017 0.251214 0.872898 Nd\n0.933595 0.750935 0.744267 Ti\n0.943291 0.250160 0.745099 Ti\n0.432375 0.001628 0.744211 Ti\n0.432697 0.498219 0.744578 Ti\n0.055160 0.751599 0.002929 Ti\n0.057313 0.250641 0.001195 Ti\n0.555352 0.499507 0.003254 Ti\n0.555865 0.997843 0.002511 Ti\n0.192523 0.751238 0.257987 Ti\n0.192509 0.251376 0.257838 Ti\n0.692512 0.998817 0.258010 Ti\n0.692586 0.498678 0.258118 Ti\n0.230917 0.511692 0.423041 Bi\n0.230628 0.011755 0.422951 Bi\n0.731204 0.738300 0.423053 Bi\n0.730881 0.238333 0.422900 Bi\n0.803147 0.989044 0.576736 Bi\n0.803639 0.488865 0.576768 Bi\n0.303742 0.761339 0.576761 Bi\n0.303889 0.260959 0.576616 Bi\n0.083306 0.500188 0.134081 Bi\n0.081536 0.000584 0.133706 Bi\n0.582270 0.749554 0.133677 Bi\n0.581662 0.248972 0.133462 Bi\n0.950736 0.502986 0.867061 Bi\n0.949509 0.002792 0.867692 Bi\n0.448014 0.747811 0.867079 Bi\n0.508198 0.848543 0.250709 O\n0.508258 0.348755 0.250942 O\n0.008286 0.901437 0.250516 O\n0.007957 0.401475 0.250754 O\n0.320357 0.610626 0.022788 O\n0.321486 0.111930 0.020761 O\n0.821009 0.638117 0.022247 O\n0.816787 0.140765 0.021656 O\n0.045761 0.716640 0.887492 O\n0.027917 0.216034 0.887376 O\n0.544132 0.531389 0.886997 O\n0.548184 0.035458 0.887740 O\n0.239789 0.642224 0.756296 O\n0.232971 0.140562 0.756003 O\n0.740117 0.606885 0.756177 O\n0.733015 0.109969 0.757857 O\n0.200116 0.883606 0.780550 O\n0.196828 0.384469 0.779748 O\n0.698822 0.865370 0.780001 O\n0.696047 0.364320 0.782867 O\n0.893260 0.777036 0.639595 O\n0.893481 0.277395 0.640254 O\n0.394861 0.973397 0.639555 O\n0.394730 0.472483 0.639776 O\n0.248338 0.720612 0.362658 O\n0.248565 0.220556 0.362570 O\n0.748389 0.529461 0.362771 O\n0.748531 0.029385 0.362713 O\n0.532317 0.872211 0.498622 O\n0.532286 0.372139 0.498622 O\n0.032298 0.877807 0.498739 O\n0.032301 0.377724 0.498701 O\n0.414947 0.609028 0.222435 O\n0.415267 0.109016 0.222540 O\n0.914966 0.640829 0.222511 O\n0.915475 0.140648 0.222592 O\n0.165247 0.788521 0.119676 O\n0.165941 0.288797 0.119514 O\n0.665062 0.961920 0.119592 O\n0.664694 0.461124 0.119294 O\n0.034147 0.627528 0.502043 O\n0.033880 0.127527 0.501971 O\n0.534090 0.622488 0.502098 O\n0.534081 0.122505 0.502037 O\n0.364560 0.856545 0.986129 O\n0.365416 0.356029 0.984525 O\n0.865090 0.893444 0.986518 O\n0.857468 0.390246 0.983193 O\n",
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{
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{
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"id": "mp-669370",
"created_at": "2022-09-04T14:41:13.366644Z",
"structure_string": "Ta20 Au4 S4\n1.0\n0.000000 6.310160 6.310160\n6.310160 0.000000 6.310160\n6.310160 6.310160 0.000000\nTa Au S\n20 4 4\ndirect\n0.697806 0.302194 0.302194 Ta\n0.472773 0.027227 0.027227 Ta\n0.668044 0.668044 0.995868 Ta\n0.697806 0.697806 0.302194 Ta\n0.881977 0.881977 0.354068 Ta\n0.472773 0.027227 0.472773 Ta\n0.302194 0.697806 0.302194 Ta\n0.668044 0.995868 0.668044 Ta\n0.472773 0.472773 0.027227 Ta\n0.354068 0.881977 0.881977 Ta\n0.995868 0.668044 0.668044 Ta\n0.881977 0.354068 0.881977 Ta\n0.668044 0.668044 0.668044 Ta\n0.302194 0.697806 0.697806 Ta\n0.027227 0.472773 0.472773 Ta\n0.027227 0.472773 0.027227 Ta\n0.302194 0.302194 0.697806 Ta\n0.697806 0.302194 0.697806 Ta\n0.881977 0.881977 0.881977 Ta\n0.027227 0.027227 0.472773 Ta\n0.100286 0.100286 0.100286 Au\n0.699143 0.100286 0.100286 Au\n0.100286 0.100286 0.699143 Au\n0.100286 0.699143 0.100286 Au\n0.369072 0.369072 0.892784 S\n0.369072 0.892784 0.369072 S\n0.369072 0.369072 0.369072 S\n0.892784 0.369072 0.369072 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ta",
"Au",
"S"
],
"chemical_system": "Au-S-Ta",
"density": 14.98591660730131,
"density_atomic": 0.055719462932009835,
"volume": 502.5174064252242,
"volume_molar": 10.807966270867244,
"formula_full": "Ta20 Au4 S4",
"formula_reduced": "Ta5AuS",
"formula_anonymous": "ABC5",
"energy": -277.83869716,
"energy_per_atom": -9.922810612857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.82669716,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000816,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.135000Z",
"spacegroup": 216
}
]
}