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{
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{
"id": "mp-1183305",
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{
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{
"id": "mp-1197953",
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"structure_string": "Ca8 Mg2 As8 O54\n1.0\n-0.141696 0.295447 -6.786701\n0.834072 -13.635238 2.917459\n-11.703792 0.217299 1.203958\nCa Mg As O\n8 2 8 54\ndirect\n0.093324 0.349818 0.631150 Ca\n0.906676 0.650182 0.368850 Ca\n0.565712 0.381235 0.465104 Ca\n0.434288 0.618765 0.534896 Ca\n0.735183 0.090143 0.587057 Ca\n0.264817 0.909857 0.412943 Ca\n0.246370 0.027425 0.727266 Ca\n0.753630 0.972575 0.272734 Ca\n0.263332 0.153640 0.961182 Mg\n0.736668 0.846360 0.038818 Mg\n0.217364 0.131016 0.472907 As\n0.782636 0.868984 0.527093 As\n0.057334 0.409777 0.371663 As\n0.942666 0.590223 0.628337 As\n0.564959 0.286509 0.747849 As\n0.435041 0.713491 0.252151 As\n0.784876 0.008809 0.855987 As\n0.215124 0.991191 0.144013 As\n0.383188 0.224072 0.419076 O\n0.616812 0.775928 0.580924 O\n0.068800 0.041346 0.373019 O\n0.931200 0.958654 0.626981 O\n0.067950 0.175007 0.565012 O\n0.932050 0.824993 0.434988 O\n0.361955 0.061370 0.549175 O\n0.638045 0.938630 0.450825 O\n0.093065 0.317892 0.267108 O\n0.906935 0.682108 0.732892 O\n0.997324 0.505957 0.309203 O\n0.002676 0.494043 0.690797 O\n0.277841 0.444680 0.464485 O\n0.722159 0.555320 0.535515 O\n0.883924 0.348877 0.458585 O\n0.116076 0.651123 0.541415 O\n0.756440 0.250696 0.685934 O\n0.243560 0.749304 0.314066 O\n0.441046 0.347360 0.658333 O\n0.558954 0.652640 0.341667 O\n0.701890 0.386573 0.874427 O\n0.298110 0.613427 0.125573 O\n0.407829 0.195501 0.815743 O\n0.592171 0.804499 0.184257 O\n0.701602 0.056351 0.996951 O\n0.298398 0.943649 0.003049 O\n0.016089 0.091878 0.847004 O\n0.983911 0.908122 0.152996 O\n0.801948 0.894611 0.886609 O\n0.198052 0.105389 0.113391 O\n0.611576 0.022906 0.750487 O\n0.388424 0.977094 0.249513 O\n0.161393 0.371100 0.860991 O\n0.838607 0.628900 0.139009 O\n0.625888 0.440945 0.280464 O\n0.374112 0.559055 0.719536 O\n0.699304 0.158175 0.354847 O\n0.300696 0.841825 0.645153 O\n0.276754 0.841322 0.748473 O\n0.723246 0.158678 0.251527 O\n0.002004 0.269447 0.063265 O\n0.997996 0.730553 0.936735 O\n0.458367 0.289707 0.050637 O\n0.541633 0.710293 0.949363 O\n0.341065 0.018360 0.930526 O\n0.658935 0.981640 0.069474 O\n0.466594 0.711703 0.848613 O\n0.533406 0.288297 0.151387 O\n0.974114 0.656463 0.870277 O\n0.025886 0.343537 0.129723 O\n0.681153 0.475387 0.857617 O\n0.318847 0.524613 0.142383 O\n0.244214 0.456598 0.903140 O\n0.755786 0.543402 0.096860 O\n",
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"spacegroup": 2
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{
"id": "mp-1103964",
"created_at": "2022-09-04T14:39:12.427373Z",
"structure_string": "Er10 Ir4\n1.0\n0.000000 6.463562 0.000000\n-0.001276 0.000000 7.161720\n7.709720 -3.231781 -0.924945\nEr Ir\n10 4\ndirect\n0.969771 0.918478 0.181581 Er\n0.788190 0.581522 0.818419 Er\n0.030229 0.081522 0.818419 Er\n0.211810 0.418478 0.181581 Er\n0.654003 0.818803 0.442726 Er\n0.211277 0.681197 0.557274 Er\n0.345997 0.181197 0.557274 Er\n0.788723 0.318803 0.442726 Er\n0.427239 0.750000 0.000000 Er\n0.572761 0.250000 0.000000 Er\n0.827474 0.573376 0.218726 Ir\n0.608748 0.926624 0.781274 Ir\n0.172526 0.426624 0.781274 Ir\n0.391252 0.073376 0.218726 Ir\n",
"nsites": 14,
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"elements": [
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"density": 11.360037788955859,
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"volume": 356.8770160610295,
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"formula_full": "Er10 Ir4",
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"spacegroup": 15
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{
"id": "mp-1018132",
"created_at": "2022-09-04T14:39:12.430975Z",
"structure_string": "Al1 Bi1\n1.0\n0.000000 3.224508 3.224508\n3.224508 0.000000 3.224508\n3.224508 3.224508 0.000000\nAl Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Bi\n",
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{
"id": "mp-1097889",
"created_at": "2022-09-04T14:39:19.649692Z",
"structure_string": "Ni1 Br1 O1\n1.0\n2.740278 0.000000 0.000000\n0.000000 2.740278 0.000000\n0.000000 0.000000 6.657436\nNi Br O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1247677",
"created_at": "2022-09-04T14:39:12.390816Z",
"structure_string": "Ca8 Mn6 Al2 O20\n1.0\n7.947905 0.000000 -0.143404\n0.000000 7.550163 0.000000\n-0.133328 0.000000 7.603847\nCa Mn Al O\n8 6 2 20\ndirect\n0.293582 0.257803 0.221439 Ca\n0.229595 0.266101 0.740477 Ca\n0.293582 0.742197 0.221439 Ca\n0.229595 0.733899 0.740477 Ca\n0.742617 0.269423 0.264319 Ca\n0.777429 0.264834 0.726000 Ca\n0.742617 0.730577 0.264319 Ca\n0.777429 0.735166 0.726000 Ca\n0.995951 0.500000 0.977031 Mn\n0.997852 0.500000 0.473737 Mn\n0.550818 0.000000 0.998431 Mn\n0.490253 0.000000 0.532501 Mn\n0.497370 0.500000 0.981853 Mn\n0.498827 0.500000 0.490886 Mn\n0.987265 0.000000 0.039529 Al\n0.050902 0.000000 0.451250 Al\n0.951407 0.500000 0.223463 O\n0.024095 0.500000 0.723827 O\n0.481772 0.000000 0.257458 O\n0.633590 0.000000 0.759871 O\n0.523253 0.500000 0.238934 O\n0.125870 0.000000 0.231389 O\n0.235261 0.000000 0.593403 O\n0.252548 0.500000 0.997208 O\n0.251232 0.500000 0.465255 O\n0.784650 0.000000 0.124348 O\n0.732748 0.500000 0.928995 O\n0.740548 0.500000 0.510835 O\n0.017940 0.202163 0.929384 O\n0.943904 0.201280 0.484950 O\n0.017940 0.797837 0.929384 O\n0.943904 0.798720 0.484950 O\n0.466567 0.242500 0.969145 O\n0.500259 0.253529 0.539187 O\n0.466567 0.757500 0.969145 O\n0.500259 0.746471 0.539187 O\n",
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{
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{
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"structure_string": "Sm6 Ga2 Co2 Se14\n1.0\n0.000000 0.000000 -6.461742\n-5.084799 -8.807489 0.000000\n-5.085183 8.807711 0.000000\nSm Ga Co Se\n6 2 2 14\ndirect\n0.178109 0.842022 0.214938 Sm\n0.178104 0.785053 0.627110 Sm\n0.178098 0.372925 0.157954 Sm\n0.678109 0.157978 0.785062 Sm\n0.678104 0.214947 0.372890 Sm\n0.678098 0.627075 0.842046 Sm\n0.099293 0.333358 0.666688 Ga\n0.599293 0.666642 0.333312 Ga\n0.503091 0.999995 0.999976 Co\n0.003091 0.000005 0.000024 Co\n0.450086 0.563049 0.083141 Se\n0.450108 0.916832 0.479923 Se\n0.450096 0.520070 0.436931 Se\n0.950086 0.436951 0.916859 Se\n0.950108 0.083168 0.520077 Se\n0.950096 0.479930 0.563069 Se\n0.470443 0.333313 0.666628 Se\n0.970443 0.666687 0.333372 Se\n0.259160 0.127881 0.224610 Se\n0.259162 0.775197 0.903182 Se\n0.259149 0.096815 0.872021 Se\n0.759160 0.872119 0.775390 Se\n0.759162 0.224803 0.096818 Se\n0.759149 0.903185 0.127979 Se\n",
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{
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"structure_string": "K2 Cu2 F6\n1.0\n-3.553396 3.553396 3.848610\n3.553396 -3.553396 3.848610\n3.553396 3.553396 -3.848610\nK Cu F\n2 2 6\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.750000 0.250000 0.500000 F\n0.186160 0.686160 0.872319 F\n0.313840 0.186160 0.500000 F\n0.250000 0.750000 0.500000 F\n0.813840 0.313840 0.127681 F\n0.686160 0.813840 0.500000 F\n",
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{
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"structure_string": "Li3 Pt3 O6\n1.0\n4.812427 2.851543 0.000000\n-4.812427 2.851543 0.000000\n0.000000 1.998930 4.743853\nLi Pt O\n3 3 6\ndirect\n0.671475 0.328526 0.500000 Li\n0.328526 0.671474 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.835962 0.164038 0.000000 Pt\n0.164038 0.835962 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n0.431549 0.071065 0.228642 O\n0.568451 0.928935 0.771358 O\n0.928935 0.568451 0.771358 O\n0.071065 0.431549 0.228642 O\n0.775718 0.775718 0.235200 O\n0.224282 0.224282 0.764800 O\n",
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"is_magnetic": true,
"total_magnetization": 1.5593714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.168000Z",
"spacegroup": 12
},
{
"id": "mp-1024941",
"created_at": "2022-09-04T14:39:12.423297Z",
"structure_string": "Y1 B2 Rh3\n1.0\n2.724764 -4.719430 0.000000\n2.724764 4.719430 0.000000\n0.000000 0.000000 3.132890\nY B Rh\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Y\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.000000 0.500000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"B",
"Rh"
],
"chemical_system": "B-Rh-Y",
"density": 8.640178846995385,
"density_atomic": 0.07446593838580579,
"volume": 80.57375130243013,
"volume_molar": 8.08710786507446,
"formula_full": "Y1 B2 Rh3",
"formula_reduced": "YB2Rh3",
"formula_anonymous": "AB2C3",
"energy": -46.10382696,
"energy_per_atom": -7.68397116,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.10382696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.304000Z",
"spacegroup": 191
}
]
}