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{
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{
"id": "mp-752596",
"created_at": "2022-09-04T14:39:06.834513Z",
"structure_string": "Yb4 Sm4 O12\n1.0\n5.883046 0.000000 0.000000\n0.000000 5.981304 0.000000\n0.000000 0.000000 8.430255\nYb Sm O\n4 4 12\ndirect\n0.499722 0.021590 0.733389 Yb\n0.999722 0.478410 0.233389 Yb\n0.000278 0.521590 0.733389 Yb\n0.500278 0.978410 0.233389 Yb\n0.999335 0.041674 0.464158 Sm\n0.499335 0.458326 0.964158 Sm\n0.500665 0.541674 0.464158 Sm\n0.000665 0.958326 0.964158 Sm\n0.638808 0.094448 0.991525 O\n0.140318 0.115195 0.196226 O\n0.208246 0.235329 0.839505 O\n0.708246 0.264671 0.339505 O\n0.640318 0.384805 0.696226 O\n0.138808 0.405552 0.491525 O\n0.861192 0.594448 0.991525 O\n0.359682 0.615195 0.196226 O\n0.291754 0.735329 0.839505 O\n0.791754 0.764671 0.339505 O\n0.859682 0.884805 0.696226 O\n0.361192 0.905552 0.491525 O\n",
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},
{
"id": "mp-775891",
"created_at": "2022-09-04T14:39:05.770032Z",
"structure_string": "Mn3 Fe3 Sb2 O16\n1.0\n2.954126 5.164979 0.000000\n-2.954126 5.164979 0.000000\n0.000000 0.219080 9.286849\nMn Fe Sb O\n3 3 2 16\ndirect\n0.829520 0.829520 0.213414 Mn\n0.662307 0.166554 0.711877 Mn\n0.166554 0.662307 0.711877 Mn\n0.829493 0.332244 0.209447 Fe\n0.332244 0.829493 0.209447 Fe\n0.165615 0.165615 0.709417 Fe\n0.666783 0.666783 0.489838 Sb\n0.332319 0.332319 0.990505 Sb\n0.830931 0.333229 0.600944 O\n0.521418 0.521418 0.343691 O\n0.672777 0.672777 0.106918 O\n0.992965 0.992965 0.307010 O\n0.992704 0.992704 0.807731 O\n0.333229 0.830931 0.600944 O\n0.963118 0.529338 0.340538 O\n0.529338 0.963118 0.340538 O\n0.165296 0.165296 0.097847 O\n0.834207 0.834207 0.603939 O\n0.489937 0.041241 0.839501 O\n0.041241 0.489937 0.839501 O\n0.340484 0.340484 0.607889 O\n0.662785 0.164339 0.100209 O\n0.480310 0.480310 0.832695 O\n0.164339 0.662785 0.100209 O\n",
"nsites": 24,
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"O"
],
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"density": 4.8741977125067875,
"density_atomic": 0.08468671498083057,
"volume": 283.3974609291737,
"volume_molar": 7.111080836425352,
"formula_full": "Mn3 Fe3 Sb2 O16",
"formula_reduced": "Mn3Fe3(SbO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -180.69353157,
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"updated_at": "2021-11-28T01:34:29.917000Z",
"spacegroup": 8
},
{
"id": "mp-772389",
"created_at": "2022-09-04T14:39:06.562747Z",
"structure_string": "Ba18 Rh16 O54\n1.0\n10.124570 0.000000 0.000000\n5.020373 8.794071 0.000000\n1.734244 2.810928 14.863492\nBa Rh O\n18 16 54\ndirect\n0.016458 0.749259 0.759980 Ba\n0.322169 0.985452 0.078050 Ba\n0.338832 0.686097 0.926799 Ba\n0.008391 0.347869 0.920581 Ba\n0.649007 0.953759 0.259129 Ba\n0.332063 0.583333 0.254832 Ba\n0.673572 0.804054 0.575190 Ba\n0.340580 0.465378 0.581271 Ba\n0.005671 0.125979 0.591408 Ba\n0.659329 0.530873 0.418908 Ba\n0.327231 0.201731 0.421084 Ba\n0.991378 0.870464 0.416547 Ba\n0.706011 0.373687 0.761758 Ba\n0.329462 0.064224 0.758849 Ba\n0.661234 0.309237 0.090041 Ba\n0.988566 0.652135 0.077359 Ba\n0.677721 0.018391 0.919368 Ba\n0.960242 0.264092 0.260713 Ba\n0.004980 0.998915 0.986984 Rh\n0.312870 0.913873 0.321058 Rh\n0.333826 0.832114 0.499727 Rh\n0.999652 0.501718 0.499019 Rh\n0.364497 0.743765 0.676509 Rh\n0.017829 0.429001 0.675450 Rh\n0.332602 0.333036 0.999731 Rh\n0.666180 0.669971 0.998854 Rh\n0.685971 0.708043 0.818629 Rh\n0.353538 0.373002 0.820528 Rh\n0.987962 0.954120 0.173976 Rh\n0.305154 0.294239 0.177000 Rh\n0.647033 0.636152 0.176085 Rh\n0.979931 0.579752 0.320136 Rh\n0.663832 0.172544 0.488418 Rh\n0.678287 0.090052 0.674611 Rh\n0.007030 0.852551 0.925995 O\n0.224363 0.855692 0.762967 O\n0.136797 0.944118 0.254988 O\n0.009127 0.620437 0.586522 O\n0.346926 0.939179 0.595267 O\n0.194918 0.788509 0.595719 O\n0.148116 0.822823 0.086781 O\n0.523887 0.840264 0.899782 O\n0.194520 0.508418 0.901076 O\n0.472995 0.877049 0.404044 O\n0.143741 0.538619 0.403647 O\n0.325449 0.722495 0.403846 O\n0.699484 0.882048 0.735370 O\n0.206175 0.387465 0.736167 O\n0.023273 0.244086 0.744874 O\n0.554740 0.698690 0.734269 O\n0.386974 0.536764 0.737093 O\n0.460847 0.800451 0.229535 O\n0.120172 0.461020 0.228726 O\n0.820400 0.986308 0.576822 O\n0.500181 0.642919 0.570894 O\n0.159060 0.312544 0.577897 O\n0.166309 0.315814 0.077727 O\n0.848122 0.974790 0.082446 O\n0.657968 0.809365 0.077392 O\n0.323975 0.465209 0.085030 O\n0.506251 0.648372 0.083983 O\n0.339100 0.202456 0.913234 O\n0.824932 0.692562 0.912416 O\n0.675685 0.536214 0.912786 O\n0.495467 0.351216 0.914092 O\n0.172489 0.016123 0.926778 O\n0.171288 0.018760 0.421929 O\n0.841272 0.689170 0.419342 O\n0.498061 0.360007 0.431799 O\n0.525330 0.201118 0.764427 O\n0.881606 0.548293 0.767517 O\n0.783277 0.636262 0.260956 O\n0.973773 0.776890 0.254244 O\n0.449237 0.277050 0.255928 O\n0.277052 0.128731 0.261339 O\n0.638879 0.463974 0.253902 O\n0.668239 0.277757 0.592808 O\n0.519488 0.129802 0.584483 O\n0.856406 0.464230 0.593558 O\n0.808140 0.498551 0.097170 O\n0.470395 0.158851 0.098412 O\n0.844061 0.180337 0.923678 O\n0.988148 0.392743 0.403569 O\n0.661315 0.035434 0.421229 O\n0.824363 0.200065 0.426554 O\n0.843788 0.062437 0.740863 O\n0.820066 0.101540 0.235729 O\n0.997500 0.124391 0.082355 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
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"Rh",
"O"
],
"chemical_system": "Ba-O-Rh",
"density": 6.251657674857963,
"density_atomic": 0.06649596047894168,
"volume": 1323.3886594941107,
"volume_molar": 9.056400895069597,
"formula_full": "Ba18 Rh16 O54",
"formula_reduced": "Ba9Rh8O27",
"formula_anonymous": "A8B9C27",
"energy": -595.4292286799999,
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"updated_at": "2021-11-28T01:34:25.307000Z",
"spacegroup": 1
},
{
"id": "mp-1029739",
"created_at": "2022-09-04T14:39:07.740484Z",
"structure_string": "Li12 Fe2 N8\n1.0\n6.477045 0.000000 0.000000\n0.000000 6.477045 0.000000\n0.000000 0.000000 4.900533\nLi Fe N\n12 2 8\ndirect\n0.000000 0.500000 0.611738 Li\n0.500000 0.000000 0.888262 Li\n0.500000 0.000000 0.388262 Li\n0.000000 0.500000 0.111738 Li\n0.215181 0.215181 0.500000 Li\n0.784819 0.784819 0.500000 Li\n0.715181 0.715181 0.000000 Li\n0.284819 0.284819 0.000000 Li\n0.784819 0.215181 0.500000 Li\n0.215181 0.784819 0.500000 Li\n0.284819 0.715181 0.000000 Li\n0.715181 0.284819 0.000000 Li\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.265508 0.500000 0.314606 N\n0.734492 0.500000 0.314606 N\n0.765508 0.000000 0.185394 N\n0.234492 0.000000 0.185394 N\n0.500000 0.265508 0.685394 N\n0.500000 0.734492 0.685394 N\n0.000000 0.765508 0.814606 N\n0.000000 0.234492 0.814606 N\n",
"nsites": 22,
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"elements": [
"Li",
"Fe",
"N"
],
"chemical_system": "Fe-Li-N",
"density": 2.4799372066516057,
"density_atomic": 0.10701028827625236,
"volume": 205.5877089425823,
"volume_molar": 5.627627826264279,
"formula_full": "Li12 Fe2 N8",
"formula_reduced": "Li6FeN4",
"formula_anonymous": "AB4C6",
"energy": -118.56650258,
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"updated_at": "2021-11-28T01:34:25.754000Z",
"spacegroup": 137
},
{
"id": "mp-4271",
"created_at": "2022-09-04T14:39:06.033944Z",
"structure_string": "Eu2 Ta2 O8\n1.0\n5.632070 3.581244 0.000000\n-5.632070 3.581244 0.000000\n0.000000 3.292252 3.958528\nEu Ta O\n2 2 8\ndirect\n0.633354 0.366646 0.750000 Eu\n0.366646 0.633354 0.250000 Eu\n0.097456 0.902544 0.750000 Ta\n0.902544 0.097456 0.250000 Ta\n0.796064 0.735594 0.205760 O\n0.264406 0.203936 0.294240 O\n0.203936 0.264406 0.794240 O\n0.735594 0.796064 0.705760 O\n0.359184 0.944395 0.837744 O\n0.055605 0.640816 0.662256 O\n0.640816 0.055605 0.162256 O\n0.944395 0.359184 0.337744 O\n",
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"O"
],
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"density": 8.254768392514315,
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"volume": 159.68556986809446,
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"formula_full": "Eu2 Ta2 O8",
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"energy": -124.02357175999998,
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"spacegroup": 15
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{
"id": "mp-557626",
"created_at": "2022-09-04T14:39:07.799526Z",
"structure_string": "Gd8 Ti4 O20\n1.0\n3.770939 0.000000 0.000000\n0.000000 10.563077 0.000000\n0.000000 0.000000 11.417061\nGd Ti O\n8 4 20\ndirect\n0.750000 0.363214 0.443918 Gd\n0.250000 0.636786 0.556082 Gd\n0.750000 0.888075 0.722675 Gd\n0.750000 0.388075 0.777325 Gd\n0.250000 0.111925 0.277325 Gd\n0.250000 0.611925 0.222675 Gd\n0.750000 0.863214 0.056082 Gd\n0.250000 0.136786 0.943918 Gd\n0.250000 0.176912 0.620714 Ti\n0.750000 0.323088 0.120714 Ti\n0.750000 0.823088 0.379286 Ti\n0.250000 0.676912 0.879286 Ti\n0.750000 0.239381 0.270005 O\n0.250000 0.260619 0.770005 O\n0.250000 0.224119 0.459071 O\n0.750000 0.006483 0.895687 O\n0.750000 0.987906 0.344398 O\n0.250000 0.493517 0.395687 O\n0.750000 0.506483 0.604313 O\n0.750000 0.775881 0.540929 O\n0.250000 0.765165 0.382132 O\n0.750000 0.734835 0.882132 O\n0.750000 0.275881 0.959071 O\n0.750000 0.487906 0.155602 O\n0.250000 0.265165 0.117868 O\n0.250000 0.012094 0.655602 O\n0.750000 0.234835 0.617868 O\n0.250000 0.993517 0.104313 O\n0.750000 0.739381 0.229995 O\n0.250000 0.724119 0.040929 O\n0.250000 0.512094 0.844398 O\n0.250000 0.760619 0.729995 O\n",
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"volume": 454.77258283924255,
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"formula_full": "Gd8 Ti4 O20",
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"energy": -365.65820978,
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"updated_at": "2021-11-28T01:34:23.925000Z",
"spacegroup": 62
},
{
"id": "mp-729824",
"created_at": "2022-09-04T14:39:06.038195Z",
"structure_string": "Mn6 Mo4 H68 C44 N32 O10\n1.0\n11.785489 6.312209 -5.816275\n-11.785489 6.312209 5.816275\n-0.010224 0.000000 13.669698\nMn Mo H C N O\n6 4 68 44 32 10\ndirect\n0.067201 0.067201 0.250000 Mn\n0.932799 0.932799 0.750000 Mn\n0.304022 0.728770 0.539574 Mn\n0.728770 0.304022 0.960426 Mn\n0.695978 0.271230 0.460426 Mn\n0.271230 0.695978 0.039574 Mn\n0.053130 0.338518 0.826289 Mo\n0.338518 0.053130 0.673711 Mo\n0.946870 0.661482 0.173711 Mo\n0.661482 0.946870 0.326289 Mo\n0.255698 0.320216 0.231578 H\n0.320216 0.255698 0.268422 H\n0.744302 0.679784 0.768422 H\n0.679784 0.744302 0.731578 H\n0.461675 0.649844 0.642118 H\n0.649844 0.461675 0.857882 H\n0.538325 0.350156 0.357882 H\n0.350156 0.538325 0.142118 H\n0.376555 0.588917 0.721986 H\n0.588917 0.376555 0.778014 H\n0.623445 0.411083 0.278014 H\n0.411083 0.623445 0.221986 H\n0.628098 0.545766 0.966729 H\n0.545766 0.628098 0.533271 H\n0.371902 0.454234 0.033271 H\n0.454234 0.371902 0.466729 H\n0.511714 0.492431 0.877278 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