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{
"id": "mp-1194175",
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{
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{
"id": "mp-683041",
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"structure_string": "K4 Pd6 Se8\n1.0\n0.000000 5.609296 13.474988\n3.215515 0.000000 13.474988\n3.215515 5.609296 0.000000\nK Pd Se\n4 6 8\ndirect\n0.546420 0.556684 0.707372 K\n0.700574 0.699821 0.548368 K\n0.451322 0.448577 0.303226 K\n0.295136 0.305981 0.456411 K\n0.115082 0.132958 0.629975 Pd\n0.368959 0.377918 0.884982 Pd\n0.867170 0.883623 0.376644 Pd\n0.883230 0.865889 0.870384 Pd\n0.118712 0.133409 0.127894 Pd\n0.628921 0.625756 0.126703 Pd\n0.760710 0.108419 0.653966 Se\n0.105020 0.770272 0.971722 Se\n0.651263 0.977819 0.771137 Se\n0.016744 0.356000 0.895676 Se\n0.242167 0.885121 0.349140 Se\n0.980570 0.644904 0.108322 Se\n0.352208 0.022159 0.238458 Se\n0.884547 0.242123 0.024449 Se\n",
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{
"id": "mp-555018",
"created_at": "2022-09-04T14:42:11.727593Z",
"structure_string": "Rb2 Na4 Au2 O4\n1.0\n4.128243 0.000000 0.000000\n0.000000 5.662988 0.000000\n0.000000 0.000000 10.082635\nRb Na Au O\n2 4 2 4\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.077612 0.229857 Na\n0.000000 0.577612 0.270143 Na\n0.500000 0.922388 0.770143 Na\n0.000000 0.422388 0.729857 Na\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.500000 0.727262 0.342653 O\n0.500000 0.272738 0.657347 O\n0.000000 0.772738 0.842653 O\n0.000000 0.227262 0.157347 O\n",
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{
"id": "mp-1074526",
"created_at": "2022-09-04T14:41:50.177765Z",
"structure_string": "Mg8 Si6\n1.0\n5.563524 0.000000 0.000000\n0.984756 6.340003 0.000000\n1.104110 2.287760 7.462246\nMg Si\n8 6\ndirect\n0.159787 0.505333 0.203453 Mg\n0.820843 0.039855 0.974547 Mg\n0.757938 0.851114 0.678051 Mg\n0.656942 0.212195 0.315182 Mg\n0.465646 0.463826 0.882294 Mg\n0.382921 0.668724 0.478224 Mg\n0.901543 0.388643 0.593591 Mg\n0.291512 0.021921 0.095873 Mg\n0.173855 0.085671 0.449240 Si\n0.640631 0.645693 0.126864 Si\n0.222053 0.878356 0.774029 Si\n0.895779 0.805261 0.339621 Si\n0.946991 0.465466 0.928645 Si\n0.433740 0.217913 0.660298 Si\n",
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{
"id": "mp-20043",
"created_at": "2022-09-04T14:47:09.314746Z",
"structure_string": "Er4 Ge4 Rh4\n1.0\n4.302030 0.000000 0.000000\n0.000000 6.885025 0.000000\n0.000000 0.000000 7.553639\nEr Ge Rh\n4 4 4\ndirect\n0.250000 0.503244 0.695524 Er\n0.750000 0.496756 0.304476 Er\n0.250000 0.003244 0.804476 Er\n0.750000 0.996756 0.195524 Er\n0.250000 0.286469 0.106007 Ge\n0.750000 0.713531 0.893993 Ge\n0.250000 0.786469 0.393993 Ge\n0.750000 0.213531 0.606007 Ge\n0.750000 0.843695 0.567432 Rh\n0.250000 0.156305 0.432568 Rh\n0.750000 0.343695 0.932568 Rh\n0.250000 0.656305 0.067432 Rh\n",
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{
"id": "mp-867786",
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"structure_string": "Sc1 Nb1 Os2\n1.0\n0.000000 3.202558 3.202558\n3.202558 0.000000 3.202558\n3.202558 3.202558 0.000000\nSc Nb Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
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{
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"structure_string": "Lu1 Ga1 Cu2\n1.0\n0.000000 3.169278 3.169278\n3.169278 0.000000 3.169278\n3.169278 3.169278 0.000000\nLu Ga Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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{
"id": "mp-570053",
"created_at": "2022-09-04T14:48:26.442769Z",
"structure_string": "Bi32 As4 Au4 Cl36\n1.0\n15.137072 0.000000 0.000000\n0.000000 10.520380 0.000000\n0.000000 0.892485 14.468760\nBi As Au Cl\n32 4 4 36\ndirect\n0.070104 0.618950 0.676773 Bi\n0.570104 0.381050 0.823227 Bi\n0.687129 0.584976 0.932142 Bi\n0.861434 0.547539 0.649888 Bi\n0.052483 0.221426 0.474184 Bi\n0.638566 0.547539 0.149888 Bi\n0.488413 0.328076 0.449020 Bi\n0.639907 0.058435 0.311945 Bi\n0.988413 0.671924 0.050980 Bi\n0.011587 0.328076 0.949020 Bi\n0.139907 0.941565 0.188055 Bi\n0.552483 0.778574 0.025816 Bi\n0.851133 0.300616 0.525167 Bi\n0.148867 0.699384 0.474833 Bi\n0.929896 0.381050 0.323227 Bi\n0.947517 0.778574 0.525816 Bi\n0.511587 0.671924 0.550980 Bi\n0.351133 0.699384 0.974833 Bi\n0.361434 0.452461 0.850112 Bi\n0.187129 0.415024 0.567858 Bi\n0.860093 0.058435 0.811945 Bi\n0.429896 0.618950 0.176773 Bi\n0.862184 0.957969 0.193313 Bi\n0.137816 0.042031 0.806687 Bi\n0.812871 0.584976 0.432142 Bi\n0.447517 0.221426 0.974184 Bi\n0.637816 0.957969 0.693313 Bi\n0.362184 0.042031 0.306687 Bi\n0.360093 0.941565 0.688055 Bi\n0.648867 0.300616 0.025167 Bi\n0.138566 0.452461 0.350112 Bi\n0.312871 0.415024 0.067858 Bi\n0.003859 0.218189 0.780752 As\n0.503859 0.781811 0.719248 As\n0.996141 0.781811 0.219248 As\n0.496141 0.218189 0.280752 As\n0.493254 0.367045 0.132507 Au\n0.506746 0.632955 0.867493 Au\n0.006746 0.367045 0.632507 Au\n0.993254 0.632955 0.367493 Au\n0.242290 0.744486 0.251378 Cl\n0.494784 0.133128 0.675204 Cl\n0.749444 0.775000 0.260325 Cl\n0.856066 0.171454 0.983773 Cl\n0.895870 0.507432 0.875516 Cl\n0.249444 0.225000 0.239675 Cl\n0.643934 0.171454 0.483773 Cl\n0.370587 0.495049 0.375284 Cl\n0.841779 0.830390 0.020260 Cl\n0.863468 0.023027 0.627801 Cl\n0.129413 0.495049 0.875284 Cl\n0.870587 0.504951 0.124716 Cl\n0.994784 0.866872 0.824796 Cl\n0.757710 0.255514 0.748622 Cl\n0.872521 0.005055 0.371916 Cl\n0.005216 0.133128 0.175204 Cl\n0.629413 0.504951 0.624716 Cl\n0.372521 0.994945 0.128084 Cl\n0.742290 0.255514 0.248622 Cl\n0.627479 0.005055 0.871916 Cl\n0.341779 0.169610 0.479740 Cl\n0.136532 0.976973 0.372199 Cl\n0.250556 0.225000 0.739675 Cl\n0.636532 0.023027 0.127801 Cl\n0.104130 0.492568 0.124484 Cl\n0.257710 0.744486 0.751378 Cl\n0.363468 0.976973 0.872199 Cl\n0.658221 0.830390 0.520260 Cl\n0.356066 0.828546 0.516227 Cl\n0.127479 0.994945 0.628084 Cl\n0.604130 0.507432 0.375516 Cl\n0.143934 0.828546 0.016227 Cl\n0.395870 0.492568 0.624484 Cl\n0.158221 0.169610 0.979740 Cl\n0.750556 0.775000 0.760325 Cl\n0.505216 0.866872 0.324796 Cl\n",
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{
"id": "mp-21021",
"created_at": "2022-09-04T14:40:09.136548Z",
"structure_string": "Mo6 Se8\n1.0\n4.706624 -4.843180 0.000000\n4.706624 4.843180 0.000000\n-0.277073 0.000000 6.747736\nMo Se\n6 8\ndirect\n0.453755 0.585869 0.774286 Mo\n0.774286 0.453755 0.585869 Mo\n0.585869 0.774286 0.453755 Mo\n0.546245 0.414131 0.225714 Mo\n0.225714 0.546245 0.414131 Mo\n0.414131 0.225714 0.546245 Mo\n0.783586 0.783586 0.783586 Se\n0.216414 0.216414 0.216414 Se\n0.256974 0.871803 0.618578 Se\n0.618578 0.256974 0.871803 Se\n0.871803 0.618578 0.256974 Se\n0.743026 0.128197 0.381422 Se\n0.381422 0.743026 0.128197 Se\n0.128197 0.381423 0.743026 Se\n",
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{
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"structure_string": "Li8 Sb8 P16 O56\n1.0\n16.885070 0.000000 0.000000\n0.000000 8.427323 0.000000\n0.000000 0.336808 8.525623\nLi Sb P O\n8 8 16 56\ndirect\n0.947161 0.693534 0.241546 Li\n0.552839 0.693534 0.741546 Li\n0.252124 0.841588 0.192524 Li\n0.247876 0.841588 0.692524 Li\n0.752124 0.158412 0.307476 Li\n0.747876 0.158412 0.807476 Li\n0.447161 0.306466 0.258454 Li\n0.052839 0.306466 0.758454 Li\n0.374858 0.649908 0.463585 Sb\n0.125142 0.649908 0.963585 Sb\n0.634858 0.860085 0.040800 Sb\n0.865142 0.860085 0.540800 Sb\n0.134858 0.139915 0.459200 Sb\n0.365142 0.139915 0.959200 Sb\n0.874858 0.350092 0.036415 Sb\n0.625142 0.350092 0.536415 Sb\n0.322709 0.528829 0.079559 P\n0.177291 0.528829 0.579559 P\n0.573709 0.744825 0.417030 P\n0.926291 0.744825 0.917030 P\n0.083781 0.753972 0.362893 P\n0.416219 0.753972 0.862893 P\n0.820952 0.955420 0.099654 P\n0.679048 0.955420 0.599654 P\n0.320952 0.044580 0.400346 P\n0.179048 0.044580 0.900346 P\n0.583781 0.246028 0.137107 P\n0.916219 0.246028 0.637107 P\n0.073709 0.255175 0.082970 P\n0.426291 0.255175 0.582970 P\n0.822709 0.471171 0.420441 P\n0.677291 0.471171 0.920441 P\n0.242888 0.529851 0.997164 O\n0.257112 0.529851 0.497164 O\n0.920275 0.593546 0.025123 O\n0.579725 0.593546 0.525123 O\n0.108997 0.594475 0.462283 O\n0.391003 0.594475 0.962283 O\n0.321307 0.642431 0.216627 O\n0.178693 0.642431 0.716627 O\n0.853826 0.640333 0.378773 O\n0.646174 0.640333 0.878773 O\n0.067498 0.686477 0.199413 O\n0.432502 0.686477 0.699413 O\n0.634454 0.756695 0.282967 O\n0.865546 0.756695 0.782967 O\n0.489289 0.778231 0.363685 O\n0.010711 0.778231 0.863685 O\n0.005507 0.811737 0.426602 O\n0.494493 0.811737 0.926602 O\n0.755324 0.832495 0.065397 O\n0.744676 0.832495 0.565397 O\n0.152855 0.874572 0.362454 O\n0.347145 0.874572 0.862454 O\n0.904135 0.876500 0.049358 O\n0.309025 0.893144 0.504004 O\n0.595865 0.876500 0.549358 O\n0.190975 0.893144 0.004004 O\n0.828325 0.990375 0.272575 O\n0.671675 0.990375 0.772575 O\n0.328325 0.009625 0.227425 O\n0.171675 0.009625 0.727425 O\n0.809025 0.106856 0.995996 O\n0.404135 0.123500 0.450642 O\n0.690975 0.106856 0.495996 O\n0.095865 0.123500 0.950642 O\n0.652855 0.125428 0.137546 O\n0.847145 0.125428 0.637546 O\n0.255324 0.167505 0.434603 O\n0.244676 0.167505 0.934603 O\n0.505507 0.188263 0.073398 O\n0.994493 0.188263 0.573398 O\n0.989289 0.221769 0.136315 O\n0.510711 0.221769 0.636315 O\n0.134454 0.243305 0.217033 O\n0.365546 0.243305 0.717033 O\n0.567498 0.313523 0.300587 O\n0.932502 0.313523 0.800587 O\n0.353826 0.359667 0.121227 O\n0.146174 0.359667 0.621227 O\n0.821307 0.357569 0.283373 O\n0.678693 0.357569 0.783373 O\n0.608997 0.405525 0.037717 O\n0.891003 0.405525 0.537717 O\n0.420275 0.406454 0.474877 O\n0.079725 0.406454 0.974877 O\n0.742888 0.470149 0.502836 O\n0.757112 0.470149 0.002836 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.314003693899358,
"density_atomic": 0.07253774369081052,
"volume": 1213.1615283637273,
"volume_molar": 8.302078964117158,
"formula_full": "Li8 Sb8 P16 O56",
"formula_reduced": "LiSbP2O7",
"formula_anonymous": "ABC2D7",
"energy": -626.92771018,
"energy_per_atom": -7.124178524772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -588.45571018,
"band_gap": 3.3963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.230000Z",
"spacegroup": 14
},
{
"id": "mp-22633",
"created_at": "2022-09-04T14:43:34.788359Z",
"structure_string": "Pb12 O16\n1.0\n9.039454 0.000000 0.000000\n0.000000 9.039454 0.000000\n0.000000 0.000000 6.776666\nPb O\n12 16\ndirect\n0.500000 0.000000 0.250000 Pb\n0.000000 0.500000 0.750000 Pb\n0.500000 0.000000 0.750000 Pb\n0.000000 0.500000 0.250000 Pb\n0.144926 0.167490 0.000000 Pb\n0.167490 0.855074 0.500000 Pb\n0.832510 0.144926 0.500000 Pb\n0.855074 0.832510 0.000000 Pb\n0.355074 0.667490 0.000000 Pb\n0.644926 0.332510 0.000000 Pb\n0.667490 0.644926 0.500000 Pb\n0.332510 0.355074 0.500000 Pb\n0.670617 0.170617 0.250000 O\n0.170617 0.329383 0.750000 O\n0.829383 0.670617 0.750000 O\n0.329383 0.829383 0.250000 O\n0.329383 0.829383 0.750000 O\n0.829383 0.670617 0.250000 O\n0.170617 0.329383 0.250000 O\n0.670617 0.170617 0.750000 O\n0.405209 0.133386 0.000000 O\n0.133386 0.594791 0.500000 O\n0.866614 0.405209 0.500000 O\n0.594791 0.866614 0.000000 O\n0.094791 0.633386 0.000000 O\n0.905209 0.366614 0.000000 O\n0.633386 0.905209 0.500000 O\n0.366614 0.094791 0.500000 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Pb",
"O"
],
"chemical_system": "O-Pb",
"density": 8.223901463695467,
"density_atomic": 0.050565877942836096,
"volume": 553.7330931276135,
"volume_molar": 11.909495108159563,
"formula_full": "Pb12 O16",
"formula_reduced": "Pb3O4",
"formula_anonymous": "A3B4",
"energy": -164.23461324,
"energy_per_atom": -5.865521901428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"updated_at": "2021-11-28T01:36:19.108000Z",
"spacegroup": 135
}
]
}