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{
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{
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"structure_string": "Li8 Cr6 Fe2 O16\n1.0\n5.125079 0.000000 0.000000\n1.690005 5.634933 0.000000\n2.530777 2.309837 10.036540\nLi Cr Fe O\n8 6 2 16\ndirect\n0.996994 0.313703 0.625628 Li\n0.002154 0.936420 0.874832 Li\n0.003006 0.686297 0.374372 Li\n0.997846 0.063580 0.125168 Li\n0.000136 0.811320 0.625875 Li\n0.000686 0.438545 0.873743 Li\n0.999864 0.188680 0.374125 Li\n0.999314 0.561455 0.126257 Li\n0.499978 0.124885 0.750183 Cr\n0.500000 0.500000 0.500000 Cr\n0.500022 0.875115 0.249817 Cr\n0.499978 0.251902 0.000037 Cr\n0.500000 0.000000 0.500000 Cr\n0.500022 0.748098 0.999963 Cr\n0.500041 0.625056 0.749929 Fe\n0.499959 0.374944 0.250071 Fe\n0.275390 0.709332 0.186555 O\n0.723815 0.533882 0.313547 O\n0.276185 0.466118 0.686453 O\n0.724610 0.290668 0.813445 O\n0.726536 0.911103 0.064274 O\n0.273464 0.088897 0.935726 O\n0.273342 0.838888 0.435448 O\n0.724688 0.660333 0.566775 O\n0.275960 0.216466 0.186406 O\n0.724426 0.040390 0.313440 O\n0.275574 0.959610 0.686560 O\n0.724040 0.783534 0.813594 O\n0.275105 0.589666 0.933021 O\n0.275312 0.339667 0.433225 O\n0.724895 0.410334 0.066979 O\n0.726658 0.161112 0.564552 O\n",
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{
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"structure_string": "Ca2 Th2 I12\n1.0\n3.868374 -6.700220 0.000000\n3.868374 6.700220 0.000000\n0.000000 0.000000 14.350821\nCa Th I\n2 2 12\ndirect\n0.666667 0.333333 0.750000 Ca\n0.333333 0.666667 0.250000 Ca\n0.000000 0.000000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.672929 0.000759 0.622666 I\n0.327071 0.999241 0.377334 I\n0.999241 0.672171 0.622666 I\n0.672929 0.672171 0.877334 I\n0.000759 0.327829 0.377334 I\n0.327071 0.327829 0.122666 I\n0.327829 0.327071 0.622666 I\n0.999241 0.327071 0.877334 I\n0.672171 0.672929 0.377334 I\n0.000759 0.672929 0.122666 I\n0.327829 0.000759 0.877334 I\n0.672171 0.999241 0.122666 I\n",
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{
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{
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{
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"formula_full": "Rb8 Tb4 Ga4 Si16 O48",
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{
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"structure_string": "Ba24 Ge12 O48\n1.0\n6.150393 0.000000 0.000000\n0.000000 10.557755 0.000000\n0.000000 0.000000 23.155151\nBa Ge O\n24 12 48\ndirect\n0.788467 0.299275 0.997871 Ba\n0.288467 0.700725 0.002129 Ba\n0.281462 0.078412 0.054444 Ba\n0.763185 0.579199 0.110417 Ba\n0.244494 0.803988 0.169050 Ba\n0.735332 0.200925 0.164746 Ba\n0.234557 0.424573 0.220127 Ba\n0.734557 0.924573 0.279873 Ba\n0.235332 0.700925 0.335254 Ba\n0.744494 0.303988 0.330950 Ba\n0.263185 0.079199 0.389583 Ba\n0.781462 0.578412 0.445556 Ba\n0.788467 0.200725 0.497871 Ba\n0.288467 0.799275 0.502129 Ba\n0.281462 0.421588 0.554444 Ba\n0.763185 0.920801 0.610417 Ba\n0.244494 0.696012 0.669050 Ba\n0.735332 0.299075 0.664746 Ba\n0.234557 0.075427 0.720127 Ba\n0.734557 0.575427 0.779873 Ba\n0.235332 0.799075 0.835254 Ba\n0.744494 0.196012 0.830950 Ba\n0.263185 0.420801 0.889583 Ba\n0.781462 0.921588 0.945556 Ba\n0.253857 0.417488 0.072719 Ge\n0.779570 0.916857 0.094374 Ge\n0.243775 0.086268 0.240969 Ge\n0.743775 0.586268 0.259031 Ge\n0.279570 0.416857 0.405626 Ge\n0.753857 0.917488 0.427281 Ge\n0.253857 0.082512 0.572719 Ge\n0.779570 0.583143 0.594374 Ge\n0.243775 0.413732 0.740969 Ge\n0.743775 0.913732 0.759031 Ge\n0.279570 0.083143 0.905626 Ge\n0.753857 0.582512 0.927281 Ge\n0.681488 0.556250 0.000476 O\n0.822215 0.065008 0.057289 O\n0.981245 0.806524 0.070726 O\n0.518498 0.860021 0.073471 O\n0.470173 0.307377 0.081874 O\n0.011100 0.359631 0.107534 O\n0.320007 0.563556 0.108730 O\n0.308289 0.066468 0.166703 O\n0.811477 0.939970 0.169730 O\n0.679174 0.438217 0.224195 O\n0.989398 0.639416 0.224685 O\n0.530434 0.697220 0.247175 O\n0.030434 0.197220 0.252825 O\n0.489398 0.139416 0.275315 O\n0.179174 0.938217 0.275805 O\n0.311477 0.439970 0.330270 O\n0.808289 0.566468 0.333297 O\n0.820007 0.063556 0.391270 O\n0.511100 0.859631 0.392466 O\n0.970173 0.807377 0.418126 O\n0.018498 0.360021 0.426529 O\n0.481245 0.306524 0.429274 O\n0.322215 0.565008 0.442711 O\n0.181488 0.056250 0.499524 O\n0.681488 0.943750 0.500476 O\n0.822215 0.434992 0.557289 O\n0.981245 0.693476 0.570726 O\n0.518498 0.639979 0.573471 O\n0.470173 0.192623 0.581874 O\n0.011100 0.140369 0.607534 O\n0.320007 0.936444 0.608730 O\n0.308289 0.433532 0.666703 O\n0.811477 0.560030 0.669730 O\n0.679174 0.061783 0.724195 O\n0.989398 0.860584 0.724685 O\n0.530434 0.802780 0.747175 O\n0.030434 0.302780 0.752825 O\n0.489398 0.360584 0.775315 O\n0.179174 0.561783 0.775805 O\n0.311477 0.060030 0.830270 O\n0.808289 0.933532 0.833297 O\n0.820007 0.436444 0.891270 O\n0.511100 0.640369 0.892466 O\n0.970173 0.692623 0.918126 O\n0.018498 0.139979 0.926529 O\n0.481245 0.193476 0.929274 O\n0.322215 0.934992 0.942711 O\n0.181488 0.443750 0.999524 O\n",
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{
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"structure_string": "Ca4 Mn16 O32\n1.0\n6.143383 0.000000 0.000000\n0.000000 9.613919 0.000000\n0.000000 9.532842 10.335201\nCa Mn O\n4 16 32\ndirect\n0.866729 0.113754 0.142108 Ca\n0.366729 0.886246 0.357892 Ca\n0.633271 0.113754 0.642108 Ca\n0.133271 0.886246 0.857892 Ca\n0.883330 0.184139 0.901463 Mn\n0.377330 0.184861 0.911838 Mn\n0.869036 0.479970 0.102052 Mn\n0.370042 0.466189 0.107885 Mn\n0.369036 0.520030 0.397948 Mn\n0.870042 0.533811 0.392115 Mn\n0.383330 0.815861 0.598537 Mn\n0.877330 0.815139 0.588162 Mn\n0.122670 0.184861 0.411838 Mn\n0.616670 0.184139 0.401463 Mn\n0.129958 0.466189 0.607885 Mn\n0.630964 0.479970 0.602052 Mn\n0.130964 0.520030 0.897948 Mn\n0.629958 0.533811 0.892115 Mn\n0.116670 0.815861 0.098537 Mn\n0.622670 0.815139 0.088162 Mn\n0.141788 0.724660 0.715541 O\n0.627941 0.736040 0.709213 O\n0.124078 0.395178 0.399869 O\n0.610384 0.385695 0.401533 O\n0.110384 0.614305 0.098467 O\n0.624078 0.604822 0.100131 O\n0.127941 0.263960 0.790787 O\n0.641788 0.275340 0.784459 O\n0.358212 0.724660 0.215541 O\n0.872059 0.736040 0.209213 O\n0.375922 0.395178 0.899869 O\n0.889616 0.385695 0.901533 O\n0.875922 0.604822 0.600131 O\n0.389616 0.614305 0.598467 O\n0.858212 0.275340 0.284459 O\n0.372059 0.263960 0.290787 O\n0.859957 0.067056 0.533836 O\n0.395820 0.062209 0.545286 O\n0.393949 0.345743 0.592917 O\n0.855413 0.355707 0.581985 O\n0.359957 0.932944 0.966164 O\n0.895820 0.937791 0.954714 O\n0.893949 0.654257 0.907083 O\n0.355413 0.644293 0.918015 O\n0.104180 0.062209 0.045286 O\n0.640043 0.067056 0.033836 O\n0.106051 0.345743 0.092917 O\n0.644587 0.355707 0.081985 O\n0.140043 0.932944 0.466164 O\n0.604180 0.937791 0.454714 O\n0.144587 0.644293 0.418015 O\n0.606051 0.654257 0.407083 O\n",
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{
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{
"id": "mp-755717",
"created_at": "2022-09-04T14:43:58.284125Z",
"structure_string": "Sm4 Ho4 O12\n1.0\n5.765116 0.000000 0.000000\n0.000000 6.024105 0.000000\n0.000000 0.000000 8.446944\nSm Ho O\n4 4 12\ndirect\n0.985025 0.052192 0.250000 Sm\n0.485025 0.447808 0.750000 Sm\n0.514975 0.552192 0.250000 Sm\n0.014975 0.947808 0.750000 Sm\n0.500000 0.000000 0.000000 Ho\n0.500000 0.000000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.639429 0.071549 0.750000 O\n0.183415 0.186654 0.572982 O\n0.183415 0.186654 0.927018 O\n0.683415 0.313346 0.427018 O\n0.683415 0.313346 0.072982 O\n0.139429 0.428451 0.250000 O\n0.860571 0.571549 0.750000 O\n0.316585 0.686654 0.572982 O\n0.316585 0.686654 0.927018 O\n0.816585 0.813346 0.072982 O\n0.816585 0.813346 0.427018 O\n0.360571 0.928451 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"Ho",
"O"
],
"chemical_system": "Ho-O-Sm",
"density": 8.225467010815883,
"density_atomic": 0.06817573009599628,
"volume": 293.35952797041665,
"volume_molar": 8.83326185362503,
"formula_full": "Sm4 Ho4 O12",
"formula_reduced": "SmHoO3",
"formula_anonymous": "ABC3",
"energy": -174.19706084,
"energy_per_atom": -8.709853042,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.95306084,
"band_gap": 4.5947,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.744000Z",
"spacegroup": 62
}
]
}