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{
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{
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{
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{
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{
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"structure_string": "Sr1 La2 Al2 O7\n1.0\n-1.891742 1.891742 10.333904\n1.891742 -1.891742 10.333904\n1.891742 1.891742 -10.333904\nSr La Al O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.680464 0.680464 0.000000 La\n0.319536 0.319536 0.000000 La\n0.910112 0.910112 0.000000 Al\n0.089888 0.089888 0.000000 Al\n0.900337 0.400337 0.500000 O\n0.400337 0.900337 0.500000 O\n0.099663 0.599663 0.500000 O\n0.599663 0.099663 0.500000 O\n0.798496 0.798496 0.000000 O\n0.201504 0.201504 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.290673 0.000000 0.000000\n0.284903 6.183840 0.000000\n2.262137 1.020392 11.522988\nLi Mn B O\n4 6 6 18\ndirect\n0.839467 0.140560 0.457966 Li\n0.186585 0.459677 0.802378 Li\n0.155555 0.855385 0.540083 Li\n0.522453 0.788331 0.132074 Li\n0.023729 0.028133 0.788540 Mn\n0.649286 0.624684 0.878771 Mn\n0.302704 0.303130 0.550541 Mn\n0.691543 0.689887 0.446596 Mn\n0.349677 0.364033 0.120115 Mn\n0.980855 0.963828 0.210820 Mn\n0.744981 0.408077 0.663854 B\n0.076576 0.740968 0.998147 B\n0.407878 0.072007 0.329755 B\n0.589280 0.908686 0.669133 B\n0.920339 0.264665 0.004471 B\n0.255539 0.613371 0.335124 B\n0.683745 0.366994 0.990371 O\n0.101001 0.208906 0.914044 O\n0.990813 0.356678 0.686230 O\n0.551045 0.481155 0.748212 O\n0.692133 0.380675 0.553586 O\n0.012159 0.708359 0.890686 O\n0.660966 0.028245 0.343131 O\n0.654809 0.900301 0.780225 O\n0.216570 0.123616 0.420677 O\n0.781817 0.874824 0.574798 O\n0.346751 0.045303 0.220486 O\n0.340010 0.968220 0.654158 O\n0.972064 0.240763 0.118671 O\n0.303053 0.616679 0.448253 O\n0.433351 0.539615 0.248409 O\n0.014315 0.701316 0.315967 O\n0.887707 0.815000 0.083716 O\n0.326714 0.688440 0.013495 O\n",
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{
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{
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"structure_string": "Yb4 Co4 B20 O40\n1.0\n7.475411 0.000000 0.000000\n0.000000 8.719454 0.000000\n0.000000 8.127494 9.434822\nYb Co B O\n4 4 20 40\ndirect\n0.683783 0.045908 0.265489 Yb\n0.183783 0.954092 0.234511 Yb\n0.816217 0.045908 0.765489 Yb\n0.316217 0.954092 0.734511 Yb\n0.905242 0.541761 0.365908 Co\n0.594758 0.541761 0.865908 Co\n0.405242 0.458239 0.134092 Co\n0.094758 0.458239 0.634092 Co\n0.187247 0.518985 0.911562 B\n0.099504 0.158157 0.507950 B\n0.964555 0.274452 0.945516 B\n0.464555 0.725548 0.554484 B\n0.428140 0.341835 0.745422 B\n0.821740 0.915294 0.102698 B\n0.678260 0.915294 0.602698 B\n0.571860 0.658165 0.254578 B\n0.599504 0.841843 0.992050 B\n0.035445 0.725548 0.054484 B\n0.900496 0.841843 0.492050 B\n0.812753 0.481015 0.088438 B\n0.312753 0.518985 0.411562 B\n0.071860 0.341835 0.245422 B\n0.178260 0.084706 0.897302 B\n0.535445 0.274452 0.445516 B\n0.928140 0.658165 0.754578 B\n0.321740 0.084706 0.397302 B\n0.687247 0.481015 0.588438 B\n0.400496 0.158157 0.007950 B\n0.842977 0.454686 0.862670 O\n0.225100 0.031228 0.517369 O\n0.790998 0.797766 0.732699 O\n0.392011 0.908357 0.423220 O\n0.120765 0.328348 0.989511 O\n0.528698 0.756983 0.654353 O\n0.146626 0.560420 0.439176 O\n0.966402 0.678239 0.627866 O\n0.033598 0.321761 0.372134 O\n0.607989 0.091643 0.576780 O\n0.403779 0.684642 0.299876 O\n0.596221 0.315358 0.700124 O\n0.342977 0.545314 0.637330 O\n0.533598 0.678239 0.127866 O\n0.274900 0.031228 0.017369 O\n0.853374 0.439580 0.560824 O\n0.774900 0.968772 0.482631 O\n0.646626 0.439580 0.060824 O\n0.620765 0.671652 0.510489 O\n0.971302 0.756983 0.154353 O\n0.950322 0.876907 0.375865 O\n0.903779 0.315358 0.200124 O\n0.549678 0.876907 0.875865 O\n0.450322 0.123093 0.124135 O\n0.466402 0.321761 0.872134 O\n0.709002 0.797766 0.232699 O\n0.290998 0.202234 0.767301 O\n0.096221 0.684642 0.799876 O\n0.209002 0.202234 0.267301 O\n0.379235 0.328348 0.489511 O\n0.353374 0.560420 0.939176 O\n0.049678 0.123093 0.624135 O\n0.657023 0.454686 0.362670 O\n0.879235 0.671652 0.010489 O\n0.107989 0.908357 0.923220 O\n0.725100 0.968772 0.982631 O\n0.892011 0.091643 0.076780 O\n0.471302 0.243017 0.345647 O\n0.157023 0.545314 0.137330 O\n0.028698 0.243017 0.845647 O\n",
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"elements": [
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],
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"formula_full": "Yb4 Co4 B20 O40",
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"energy_uncorrected": -516.41017249,
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"total_magnetization": 7.9999326,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.338000Z",
"spacegroup": 14
},
{
"id": "mp-1217886",
"created_at": "2022-09-04T14:47:13.793617Z",
"structure_string": "Sr1 La2 Fe2 O7\n1.0\n-1.976707 1.976707 10.235009\n1.976707 -1.976707 10.235009\n1.976707 1.976707 -10.235009\nSr La Fe O\n1 2 2 7\ndirect\n0.682726 0.682726 0.000000 Sr\n0.317536 0.317536 0.000000 La\n0.505334 0.505334 0.000000 La\n0.902815 0.902815 0.000000 Fe\n0.100657 0.100657 0.000000 Fe\n0.901022 0.401022 0.500000 O\n0.401022 0.901022 0.500000 O\n0.092733 0.592733 0.500000 O\n0.592733 0.092733 0.500000 O\n0.800717 0.800717 0.000000 O\n0.203154 0.203154 0.000000 O\n0.999551 0.999551 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Fe-La-O-Sr",
"density": 6.1152982144322285,
"density_atomic": 0.07501505385723223,
"volume": 159.96789154931835,
"volume_molar": 8.027909666586748,
"formula_full": "Sr1 La2 Fe2 O7",
"formula_reduced": "SrLa2Fe2O7",
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"updated_at": "2021-11-28T01:37:56.331000Z",
"spacegroup": 107
},
{
"id": "mp-775739",
"created_at": "2022-09-04T14:41:29.648249Z",
"structure_string": "Li1 Mn28 O56\n1.0\n6.519528 -7.713854 0.000000\n6.519528 7.713854 0.000000\n-2.607443 0.000000 9.757511\nLi Mn O\n1 28 56\ndirect\n0.482165 0.482165 0.482165 Li\n0.642783 0.000445 0.428630 Mn\n0.999665 0.428228 0.142508 Mn\n0.928594 0.142597 0.999946 Mn\n0.715617 0.285405 0.572216 Mn\n0.857497 0.857315 0.356944 Mn\n0.857315 0.356944 0.857497 Mn\n0.715230 0.787149 0.571424 Mn\n0.427854 0.141455 0.500285 Mn\n0.999946 0.928594 0.142597 Mn\n0.000445 0.428630 0.642783 Mn\n0.571713 0.213399 0.284433 Mn\n0.714658 0.285566 0.071218 Mn\n0.857209 0.857209 0.857209 Mn\n0.142508 0.999665 0.428228 Mn\n0.572216 0.715617 0.285405 Mn\n0.213399 0.284433 0.571713 Mn\n0.787149 0.571424 0.715230 Mn\n0.428228 0.142508 0.999665 Mn\n0.500285 0.427854 0.141455 Mn\n0.571424 0.715230 0.787149 Mn\n0.142597 0.999946 0.928594 Mn\n0.141455 0.500285 0.427854 Mn\n0.285566 0.071218 0.714658 Mn\n0.284433 0.571713 0.213399 Mn\n0.428630 0.642783 0.000445 Mn\n0.285405 0.572216 0.715617 Mn\n0.356944 0.857497 0.857315 Mn\n0.071218 0.714658 0.285566 Mn\n0.970454 0.016811 0.319365 O\n0.807001 0.949852 0.521397 O\n0.840272 0.966360 0.029438 O\n0.966360 0.029438 0.840272 O\n0.982850 0.537762 0.315346 O\n0.823427 0.457909 0.554819 O\n0.605022 0.113483 0.588240 O\n0.890761 0.256337 0.159727 O\n0.731061 0.176367 0.399175 O\n0.541311 0.304666 0.462442 O\n0.478981 0.050466 0.336195 O\n0.764522 0.193280 0.907559 O\n0.620226 0.620226 0.620226 O\n0.827791 0.445457 0.033688 O\n0.907559 0.764522 0.193280 O\n0.600979 0.125618 0.109341 O\n0.315346 0.982850 0.537762 O\n0.743531 0.697660 0.395032 O\n0.663630 0.378002 0.235211 O\n0.949852 0.521397 0.807001 O\n0.886588 0.268446 0.680522 O\n0.412013 0.252247 0.172315 O\n0.537762 0.315346 0.982850 O\n0.125618 0.109341 0.600979 O\n0.554819 0.823427 0.457909 O\n0.680522 0.886588 0.268446 O\n0.252247 0.172315 0.412013 O\n0.697660 0.395032 0.743531 O\n0.747854 0.684802 0.873905 O\n0.873905 0.747854 0.684802 O\n0.319365 0.970454 0.016811 O\n0.445457 0.033688 0.827791 O\n0.588240 0.605022 0.113483 O\n0.462442 0.541311 0.304666 O\n0.304666 0.462442 0.541311 O\n0.684802 0.873905 0.747854 O\n0.256337 0.159727 0.890761 O\n0.336195 0.478981 0.050466 O\n0.399175 0.731061 0.176367 O\n0.050466 0.336195 0.478981 O\n0.113483 0.588240 0.605022 O\n0.521397 0.807001 0.949852 O\n0.235211 0.663630 0.378002 O\n0.378002 0.235211 0.663630 O\n0.092464 0.092464 0.092464 O\n0.172315 0.412013 0.252247 O\n0.457909 0.554819 0.823427 O\n0.109341 0.600979 0.125618 O\n0.268446 0.680522 0.886588 O\n0.395032 0.743531 0.697660 O\n0.033688 0.827791 0.445457 O\n0.016811 0.319365 0.970454 O\n0.159727 0.890761 0.256337 O\n0.176367 0.399175 0.731061 O\n0.193280 0.907559 0.764522 O\n0.029438 0.840272 0.966360 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 4.1303892343415844,
"density_atomic": 0.08660885775150812,
"volume": 981.4238659500148,
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"formula_full": "Li1 Mn28 O56",
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"formula_anonymous": "AB28C56",
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"updated_at": "2021-11-28T01:35:21.061000Z",
"spacegroup": 146
}
]
}