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{
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"structure_string": "Ba2 La2 Sm2 Mn6 O18\n1.0\n2.810834 -4.868507 0.000000\n2.810834 4.868507 0.000000\n0.000000 0.000000 13.532326\nBa La Sm Mn O\n2 2 2 6 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.831352 La\n0.666667 0.333333 0.168648 La\n0.333333 0.666667 0.330243 Sm\n0.666667 0.333333 0.669757 Sm\n0.000000 0.000000 0.251763 Mn\n0.333333 0.666667 0.582225 Mn\n0.666667 0.333333 0.916539 Mn\n0.000000 0.000000 0.748237 Mn\n0.333333 0.666667 0.083461 Mn\n0.666667 0.333333 0.417775 Mn\n0.755135 0.097093 0.327580 O\n0.097093 0.755135 0.672420 O\n0.478112 0.478112 0.000000 O\n0.341958 0.244865 0.327580 O\n0.658042 0.902907 0.672420 O\n0.000000 0.521888 0.000000 O\n0.902907 0.658042 0.327580 O\n0.244865 0.341958 0.672420 O\n0.521888 0.000000 0.000000 O\n0.656810 0.767519 0.175321 O\n0.000000 0.473488 0.500000 O\n0.343190 0.110709 0.824679 O\n0.110709 0.343190 0.175321 O\n0.473488 0.000000 0.500000 O\n0.767519 0.656810 0.824679 O\n0.232481 0.889291 0.175321 O\n0.526512 0.526512 0.500000 O\n0.889291 0.232481 0.824679 O\n",
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{
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{
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"created_at": "2022-09-04T14:40:31.025188Z",
"structure_string": "Li4 Sb4 S4\n1.0\n6.220334 0.000000 0.000000\n0.000000 6.239435 0.000000\n0.000000 0.000000 7.298654\nLi Sb S\n4 4 4\ndirect\n0.349464 0.751084 0.995845 Li\n0.849464 0.748916 0.995845 Li\n0.349464 0.251084 0.004155 Li\n0.849464 0.248916 0.004155 Li\n0.055992 0.007948 0.513915 Sb\n0.555992 0.492052 0.513915 Sb\n0.055992 0.507948 0.486085 Sb\n0.555992 0.992052 0.486085 Sb\n0.596743 0.997363 0.151713 S\n0.096743 0.502637 0.151713 S\n0.596743 0.497363 0.848287 S\n0.096743 0.002637 0.848287 S\n",
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{
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"structure_string": "Li6 V6 P16 O58\n1.0\n9.738131 0.000000 0.000000\n4.813627 8.468436 0.000000\n0.112307 0.085935 14.207870\nLi V P O\n6 6 16 58\ndirect\n0.685433 0.082701 0.060043 Li\n0.330836 0.336661 0.895464 Li\n0.905541 0.328301 0.440291 Li\n0.096375 0.666710 0.556447 Li\n0.055346 0.984025 0.996501 Li\n0.996878 0.000099 0.499068 Li\n0.003204 0.434847 0.240439 V\n0.995339 0.568987 0.755312 V\n0.566247 0.433915 0.748382 V\n0.436837 0.565487 0.248031 V\n0.561378 0.996435 0.257881 V\n0.431715 0.000528 0.743154 V\n0.682905 0.090235 0.842676 P\n0.692118 0.224179 0.341695 P\n0.214118 0.086610 0.342660 P\n0.341360 0.329812 0.131065 P\n0.328997 0.339149 0.631025 P\n0.090084 0.215637 0.839773 P\n0.914946 0.312771 0.658005 P\n0.221894 0.691921 0.846241 P\n0.775585 0.306884 0.156361 P\n0.088159 0.684760 0.340722 P\n0.911889 0.784216 0.159942 P\n0.671394 0.657446 0.367163 P\n0.659231 0.671061 0.868645 P\n0.781790 0.918115 0.659831 P\n0.303359 0.776263 0.659601 P\n0.306456 0.917244 0.158555 P\n0.808631 0.993863 0.576660 O\n0.648338 0.090627 0.333353 O\n0.787210 0.210620 0.073393 O\n0.653274 0.262914 0.830931 O\n0.518930 0.103500 0.826262 O\n0.488321 0.180714 0.170957 O\n0.378586 0.080111 0.331023 O\n0.217886 0.991339 0.072052 O\n0.265528 0.081198 0.830285 O\n0.474232 0.339257 0.679932 O\n0.538594 0.384105 0.330339 O\n0.331142 0.188625 0.674505 O\n0.341324 0.331879 0.026062 O\n0.329301 0.345873 0.527003 O\n0.188514 0.331950 0.172368 O\n0.374531 0.528846 0.835000 O\n0.339433 0.476170 0.175593 O\n0.082439 0.263067 0.333044 O\n0.011020 0.197716 0.743368 O\n0.979963 0.238274 0.565607 O\n0.009822 0.197111 0.923112 O\n0.097091 0.373506 0.830745 O\n0.180417 0.487216 0.673817 O\n0.911619 0.347501 0.164098 O\n0.085629 0.529214 0.322458 O\n0.260298 0.650950 0.327350 O\n0.797913 0.201914 0.249233 O\n0.793236 0.206201 0.424252 O\n0.202935 0.790026 0.577842 O\n0.741077 0.347550 0.670555 O\n0.916781 0.467737 0.676832 O\n0.084211 0.652049 0.833495 O\n0.819749 0.510594 0.324385 O\n0.916432 0.620684 0.171482 O\n0.992286 0.799968 0.075750 O\n0.021568 0.759914 0.433071 O\n0.988498 0.802864 0.256700 O\n0.915876 0.740193 0.666479 O\n0.651056 0.530082 0.821900 O\n0.617761 0.463275 0.169167 O\n0.815361 0.659449 0.823839 O\n0.661738 0.671527 0.972092 O\n0.673351 0.653755 0.471351 O\n0.667985 0.810703 0.323315 O\n0.458531 0.617374 0.671357 O\n0.524328 0.661778 0.320304 O\n0.735891 0.917332 0.166433 O\n0.799069 0.993521 0.757398 O\n0.758350 0.019496 0.933772 O\n0.618631 0.926166 0.670128 O\n0.524401 0.821015 0.819127 O\n0.461666 0.923089 0.175110 O\n0.350146 0.740762 0.169610 O\n0.200552 0.786798 0.930304 O\n0.204052 0.797495 0.754366 O\n0.344595 0.911991 0.664140 O\n0.191848 0.012683 0.428335 O\n0.197934 0.003617 0.249315 O\n",
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{
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"structure_string": "Eu4 Be4 Si2 O14\n1.0\n7.447166 0.000000 0.000000\n0.000000 7.447166 0.000000\n0.000000 0.000000 4.929470\nEu Be Si O\n4 4 2 14\ndirect\n0.161361 0.338639 0.503675 Eu\n0.838639 0.661361 0.503675 Eu\n0.661361 0.161361 0.496325 Eu\n0.338639 0.838639 0.496325 Eu\n0.636212 0.863788 0.955259 Be\n0.363788 0.136212 0.955259 Be\n0.136212 0.636212 0.044741 Be\n0.863788 0.363788 0.044741 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.175189 O\n0.500000 0.000000 0.824811 O\n0.639365 0.860635 0.285288 O\n0.360635 0.139365 0.285288 O\n0.139365 0.639365 0.714712 O\n0.860635 0.360635 0.714712 O\n0.077047 0.835518 0.190848 O\n0.922953 0.164482 0.190848 O\n0.164482 0.077047 0.809152 O\n0.422953 0.335518 0.809152 O\n0.835518 0.922953 0.809152 O\n0.577047 0.664482 0.809152 O\n0.335518 0.577047 0.190848 O\n0.664482 0.422953 0.190848 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Eu",
"Be",
"Si",
"O"
],
"chemical_system": "Be-Eu-O-Si",
"density": 5.612681726779461,
"density_atomic": 0.0877867446769241,
"volume": 273.38979350841237,
"volume_molar": 6.859965911895806,
"formula_full": "Eu4 Be4 Si2 O14",
"formula_reduced": "Eu2Be2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -213.35706371,
"energy_per_atom": -8.889877654583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.73906371,
"band_gap": 0.0060999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0011086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.886000Z",
"spacegroup": 113
},
{
"id": "mp-1521087",
"created_at": "2022-09-04T14:40:30.282902Z",
"structure_string": "K1 Na1 Bi2 O6\n1.0\n0.000000 0.000000 4.288882\n4.140962 -4.177256 0.000000\n4.140962 4.177256 0.000000\nK Na Bi O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 -0.000000 -0.000000 Na\n0.000000 -0.000000 0.500000 Bi\n0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.000000 0.313666 0.686334 O\n0.000000 0.686334 0.313666 O\n0.000000 0.821647 0.821647 O\n0.000000 0.178353 0.178353 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Bi",
"O"
],
"chemical_system": "Bi-K-Na-O",
"density": 6.446727034865265,
"density_atomic": 0.06739591439957061,
"volume": 148.3769467198402,
"volume_molar": 8.93546858685898,
"formula_full": "K1 Na1 Bi2 O6",
"formula_reduced": "KNa(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -54.57300012,
"energy_per_atom": -5.457300012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.45100012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.584000Z",
"spacegroup": 65
}
]
}