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{
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{
"id": "mp-1180288",
"created_at": "2022-09-04T14:46:53.431955Z",
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{
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"updated_at": "2021-11-28T01:37:41.011000Z",
"spacegroup": 71
},
{
"id": "mp-23515",
"created_at": "2022-09-04T14:46:53.532003Z",
"structure_string": "K24 Co12 Cl48\n1.0\n7.363199 0.000000 0.000000\n0.000000 12.540302 0.000000\n0.000000 0.000000 27.232242\nK Co Cl\n24 12 48\ndirect\n0.212962 0.921384 0.044633 K\n0.712962 0.078616 0.955367 K\n0.212962 0.578616 0.544633 K\n0.712962 0.421384 0.455367 K\n0.230800 0.915767 0.381625 K\n0.730800 0.084233 0.618375 K\n0.230800 0.584233 0.881625 K\n0.730800 0.415767 0.118375 K\n0.277597 0.920125 0.711285 K\n0.777597 0.079875 0.288715 K\n0.277597 0.579875 0.211285 K\n0.777597 0.420125 0.788715 K\n0.202619 0.314251 0.999695 K\n0.702619 0.685749 0.000305 K\n0.202619 0.185749 0.499695 K\n0.702619 0.814251 0.500305 K\n0.279728 0.313655 0.332768 K\n0.779728 0.686345 0.667232 K\n0.279728 0.186345 0.832768 K\n0.779728 0.813655 0.167232 K\n0.267461 0.317026 0.667515 K\n0.767461 0.682974 0.332485 K\n0.267461 0.182974 0.167515 K\n0.767461 0.817026 0.832485 K\n0.248626 0.582211 0.072987 Co\n0.748626 0.417789 0.927013 Co\n0.248626 0.917789 0.572987 Co\n0.748626 0.082211 0.427013 Co\n0.219477 0.583379 0.405452 Co\n0.719477 0.416621 0.594548 Co\n0.219477 0.916621 0.905452 Co\n0.719477 0.083379 0.094548 Co\n0.262995 0.584739 0.741678 Co\n0.762995 0.415261 0.258322 Co\n0.262995 0.915261 0.241678 Co\n0.762995 0.084739 0.758322 Co\n0.324453 0.556666 0.993975 Cl\n0.824453 0.443334 0.006025 Cl\n0.324453 0.943334 0.493975 Cl\n0.824453 0.056666 0.506025 Cl\n0.183057 0.561153 0.324601 Cl\n0.683057 0.438847 0.675399 Cl\n0.183057 0.938847 0.824601 Cl\n0.683057 0.061153 0.175399 Cl\n0.189308 0.566051 0.662116 Cl\n0.689308 0.433949 0.337884 Cl\n0.189308 0.933949 0.162116 Cl\n0.689308 0.066051 0.837884 Cl\n0.171183 0.429571 0.112494 Cl\n0.671183 0.570429 0.887506 Cl\n0.171183 0.070429 0.612494 Cl\n0.671183 0.929571 0.387506 Cl\n0.170104 0.427055 0.445602 Cl\n0.670104 0.572945 0.554398 Cl\n0.170104 0.072945 0.945602 Cl\n0.670104 0.927055 0.054398 Cl\n0.339892 0.430242 0.780023 Cl\n0.839892 0.569758 0.219977 Cl\n0.339892 0.069758 0.280023 Cl\n0.839892 0.930242 0.719977 Cl\n0.025784 0.703881 0.081088 Cl\n0.525784 0.296119 0.918912 Cl\n0.025784 0.796119 0.581088 Cl\n0.525784 0.203881 0.418912 Cl\n0.012486 0.703314 0.432094 Cl\n0.512486 0.296686 0.567906 Cl\n0.012486 0.796686 0.932094 Cl\n0.512486 0.203314 0.067906 Cl\n0.001967 0.636919 0.779508 Cl\n0.501967 0.363081 0.220492 Cl\n0.001967 0.863081 0.279508 Cl\n0.501967 0.136919 0.720492 Cl\n0.506507 0.639343 0.111053 Cl\n0.006507 0.360657 0.888947 Cl\n0.506507 0.860657 0.611053 Cl\n0.006507 0.139343 0.388947 Cl\n0.495686 0.643572 0.427685 Cl\n0.995686 0.356428 0.572315 Cl\n0.495686 0.856428 0.927685 Cl\n0.995686 0.143572 0.072315 Cl\n0.479806 0.709240 0.753059 Cl\n0.979806 0.290760 0.246941 Cl\n0.479806 0.790760 0.253059 Cl\n0.979806 0.209240 0.746941 Cl\n",
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"elements": [
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"volume": 2514.536425917414,
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"formula_full": "K24 Co12 Cl48",
"formula_reduced": "K2CoCl4",
"formula_anonymous": "AB2C4",
"energy": -348.17929565000003,
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"updated_at": "2021-11-28T01:37:36.215000Z",
"spacegroup": 33
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{
"id": "mp-23154",
"created_at": "2022-09-04T14:46:53.538476Z",
"structure_string": "Br4\n1.0\n2.129324 -4.226095 0.000000\n2.129324 4.226095 0.000000\n0.000000 0.000000 8.743796\nBr\n4\ndirect\n0.642473 0.642473 0.117751 Br\n0.357527 0.357527 0.882249 Br\n0.857527 0.857527 0.617751 Br\n0.142473 0.142473 0.382249 Br\n",
"nsites": 4,
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"formula_full": "Br4",
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"spacegroup": 64
},
{
"id": "mp-5910",
"created_at": "2022-09-04T14:47:18.015207Z",
"structure_string": "Ca2 Cu2 Sb2\n1.0\n2.234326 -3.869967 0.000000\n2.234326 3.869967 0.000000\n0.000000 0.000000 8.194540\nCa Cu Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
"nsites": 6,
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{
"id": "mp-626412",
"created_at": "2022-09-04T14:46:53.375266Z",
"structure_string": "In4 H12 O12\n1.0\n4.043585 -5.725694 0.000000\n4.043585 5.725694 0.000000\n-4.063966 0.000000 5.711245\nIn H O\n4 12 12\ndirect\n0.500000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.445609 0.826104 0.271506 H\n0.554391 0.173896 0.728494 H\n0.316849 0.046433 0.363020 H\n0.683151 0.953567 0.636980 H\n0.826104 0.271506 0.445609 H\n0.173896 0.728494 0.554391 H\n0.046433 0.363020 0.316849 H\n0.953567 0.636980 0.683151 H\n0.271506 0.445609 0.826104 H\n0.728494 0.554391 0.173896 H\n0.363020 0.316849 0.046433 H\n0.636980 0.683151 0.953567 H\n0.322191 0.831254 0.155672 O\n0.677809 0.168746 0.844328 O\n0.322018 0.169255 0.492213 O\n0.677982 0.830745 0.507787 O\n0.831254 0.155672 0.322191 O\n0.168746 0.844328 0.677809 O\n0.169255 0.492213 0.322018 O\n0.830745 0.507787 0.677982 O\n0.155672 0.322191 0.831254 O\n0.844328 0.677809 0.168746 O\n0.492213 0.322018 0.169255 O\n0.507787 0.677982 0.830745 O\n",
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{
"id": "mp-755542",
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"structure_string": "K4 Ti2 P2 C2 O14\n1.0\n6.836816 0.000000 0.000000\n0.000000 5.731550 0.000000\n0.000000 0.153887 9.688617\nK Ti P C O\n4 2 2 2 14\ndirect\n0.017135 0.247437 0.763910 K\n0.482865 0.247437 0.763910 K\n0.517135 0.752563 0.236090 K\n0.982865 0.752563 0.236090 K\n0.750000 0.773343 0.636346 Ti\n0.250000 0.226657 0.363654 Ti\n0.250000 0.723386 0.564374 P\n0.750000 0.276614 0.435626 P\n0.750000 0.728368 0.898234 C\n0.250000 0.271632 0.101766 C\n0.250000 0.290566 0.972554 O\n0.750000 0.930097 0.830327 O\n0.750000 0.550421 0.813470 O\n0.063361 0.758533 0.651456 O\n0.436639 0.758533 0.651456 O\n0.750000 0.105392 0.563014 O\n0.250000 0.467051 0.508028 O\n0.750000 0.532949 0.491972 O\n0.250000 0.894608 0.436986 O\n0.563361 0.241467 0.348544 O\n0.936639 0.241467 0.348544 O\n0.250000 0.449579 0.186530 O\n0.250000 0.069903 0.169673 O\n0.750000 0.709434 0.027446 O\n",
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{
"id": "mp-1206199",
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"structure_string": "K3 Ho1 Cl6\n1.0\n0.000000 5.579876 5.579876\n5.579876 0.000000 5.579876\n5.579876 5.579876 0.000000\nK Ho Cl\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ho\n0.765196 0.234804 0.234804 Cl\n0.234804 0.765196 0.765196 Cl\n0.234804 0.765196 0.234804 Cl\n0.765196 0.234804 0.765196 Cl\n0.234804 0.234804 0.765196 Cl\n0.765196 0.765196 0.234804 Cl\n",
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"formula_full": "K3 Ho1 Cl6",
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{
"id": "mp-1195764",
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"structure_string": "Cu7 Te6 O18 F2\n1.0\n4.917619 -0.068947 1.177619\n1.468232 9.447913 1.269220\n-0.027586 -0.002223 10.030004\nCu Te O F\n7 6 18 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.563025 0.180825 0.788857 Cu\n0.436975 0.819175 0.211143 Cu\n0.818347 0.435696 0.927742 Cu\n0.181653 0.564304 0.072258 Cu\n0.881011 0.653736 0.430567 Cu\n0.118989 0.346264 0.569433 Cu\n0.661423 0.777034 0.908905 Te\n0.338577 0.222966 0.091095 Te\n0.400777 0.570852 0.675665 Te\n0.599223 0.429148 0.324335 Te\n0.169577 0.017873 0.641742 Te\n0.830423 0.982127 0.358258 Te\n0.644555 0.268768 0.937762 O\n0.355445 0.731232 0.062238 O\n0.065903 0.921344 0.822166 O\n0.934097 0.078656 0.177834 O\n0.280367 0.120787 0.945761 O\n0.719633 0.879213 0.054239 O\n0.937079 0.195469 0.679791 O\n0.062921 0.804531 0.320209 O\n0.553573 0.565431 0.835778 O\n0.446427 0.434569 0.164222 O\n0.732752 0.495837 0.553338 O\n0.267248 0.504163 0.446662 O\n0.943419 0.621824 0.936953 O\n0.056581 0.378176 0.063047 O\n0.252480 0.397821 0.726734 O\n0.747520 0.602179 0.273265 O\n0.502840 0.072284 0.653354 O\n0.497160 0.927716 0.346646 O\n0.759648 0.777235 0.584009 F\n0.240352 0.222765 0.415991 F\n",
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"formula_full": "Cu7 Te6 O18 F2",
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{
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"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.550286 4.550286 3.427920\n4.550286 -4.550286 3.427920\n4.550286 4.550286 -3.427920\nSr Cu B O\n2 4 4 12\ndirect\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.617114 0.117114 0.734227 Cu\n0.382886 0.882886 0.265773 Cu\n0.882886 0.617114 0.500000 Cu\n0.117114 0.382886 0.500000 Cu\n0.798334 0.298334 0.096668 B\n0.701666 0.798334 0.500000 B\n0.298334 0.201666 0.500000 B\n0.201666 0.701666 0.903332 B\n0.350874 0.669068 0.019942 O\n0.850874 0.830932 0.681806 O\n0.595147 0.904853 0.500000 O\n0.669068 0.649126 0.318194 O\n0.095147 0.595147 0.690293 O\n0.830932 0.149126 0.980058 O\n0.149126 0.169068 0.318194 O\n0.330932 0.350874 0.681806 O\n0.649126 0.330932 0.980058 O\n0.169068 0.850874 0.019942 O\n0.904853 0.404853 0.309707 O\n0.404853 0.095147 0.500000 O\n",
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"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "B-Cu-O-Sr",
"density": 3.8875958116386067,
"density_atomic": 0.07749159909578292,
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"volume_molar": 7.7713466108195535,
"formula_full": "Sr2 Cu4 B4 O12",
"formula_reduced": "SrCu2(BO3)2",
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"updated_at": "2021-11-28T01:37:43.913000Z",
"spacegroup": 140
},
{
"id": "mp-11287",
"created_at": "2022-09-04T14:46:53.419358Z",
"structure_string": "Ca1 Hg2\n1.0\n2.508666 -4.345137 0.000000\n2.508666 4.345137 0.000000\n0.000000 0.000000 3.618853\nCa Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n",
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"chemical_system": "Ca-Hg",
"density": 9.287406058200974,
"density_atomic": 0.03802541818874077,
"volume": 78.89459584926517,
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"formula_full": "Ca1 Hg2",
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"total_magnetization": 1.94e-05,
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"updated_at": "2021-11-28T01:37:43.121000Z",
"spacegroup": 191
},
{
"id": "mp-1522221",
"created_at": "2022-09-04T14:46:53.435293Z",
"structure_string": "K4 Sr4 Tb4 Sb4 O24\n1.0\n8.465310 0.000000 0.000000\n0.000000 8.467195 0.000000\n0.000000 0.000000 8.421936\nK Sr Tb Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.750000 0.750000 Sb\n0.250000 0.250000 0.750000 Sb\n0.250000 0.750000 0.250000 Sb\n0.750000 0.250000 0.250000 Sb\n0.986098 0.232364 0.255267 O\n0.013902 0.767636 0.255267 O\n0.013902 0.232364 0.744733 O\n0.986098 0.767636 0.744733 O\n0.243287 0.986017 0.244542 O\n0.243287 0.013983 0.755458 O\n0.756713 0.013983 0.244542 O\n0.756713 0.986017 0.755458 O\n0.245241 0.254645 0.985941 O\n0.754759 0.254645 0.014059 O\n0.245241 0.745355 0.014059 O\n0.754759 0.745355 0.985941 O\n0.513902 0.267636 0.244733 O\n0.486098 0.732364 0.244733 O\n0.486098 0.267636 0.755267 O\n0.513902 0.732364 0.755267 O\n0.256713 0.513983 0.255458 O\n0.256713 0.486017 0.744542 O\n0.743287 0.486017 0.255458 O\n0.743287 0.513983 0.744542 O\n0.254759 0.245355 0.514059 O\n0.745241 0.245355 0.485941 O\n0.254759 0.754645 0.485941 O\n0.745241 0.754645 0.514059 O\n",
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"elements": [
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],
"chemical_system": "K-O-Sb-Sr-Tb",
"density": 5.538956800487203,
"density_atomic": 0.06626216570224899,
"volume": 603.6627323613476,
"volume_molar": 9.088354864615606,
"formula_full": "K4 Sr4 Tb4 Sb4 O24",
"formula_reduced": "KSrTbSbO6",
"formula_anonymous": "ABCDE6",
"energy": -271.43137791000004,
"energy_per_atom": -6.785784447750001,
"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:39.647000Z",
"spacegroup": 134
}
]
}