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{
"id": "mp-763362",
"created_at": "2022-09-04T14:40:41.585635Z",
"structure_string": "Li4 Mn4 F12\n1.0\n5.258998 0.000000 0.000000\n0.000000 5.414067 0.000000\n0.000000 0.000000 8.443386\nLi Mn F\n4 4 12\ndirect\n0.516831 0.130580 0.005228 Li\n0.016831 0.630580 0.494772 Li\n0.516831 0.369420 0.505228 Li\n0.016831 0.869420 0.994772 Li\n0.552856 0.644484 0.175105 Mn\n0.052856 0.144484 0.324895 Mn\n0.552856 0.855516 0.675105 Mn\n0.052856 0.355516 0.824895 Mn\n0.343967 0.436687 0.006167 F\n0.278075 0.942021 0.158119 F\n0.774999 0.991370 0.157271 F\n0.274999 0.491370 0.342729 F\n0.778075 0.442021 0.341881 F\n0.843967 0.936687 0.493833 F\n0.343967 0.063313 0.506167 F\n0.278075 0.557979 0.658119 F\n0.774999 0.508630 0.657271 F\n0.274999 0.008630 0.842729 F\n0.778075 0.057979 0.841881 F\n0.843967 0.563313 0.993833 F\n",
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},
{
"id": "mp-1198568",
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"structure_string": "Sc4 C12 O24\n1.0\n6.784024 0.000000 0.000000\n0.000000 9.286843 0.000000\n0.000000 1.690126 10.440523\nSc C O\n4 12 24\ndirect\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.597578 0.844609 0.936862 C\n0.097578 0.655391 0.063138 C\n0.402422 0.155391 0.063138 C\n0.902422 0.344609 0.936862 C\n0.697899 0.418486 0.286405 C\n0.197899 0.081514 0.713595 C\n0.302101 0.581514 0.713595 C\n0.802101 0.918486 0.286405 C\n0.713757 0.248602 0.639672 C\n0.213757 0.251398 0.360328 C\n0.286243 0.751398 0.360328 C\n0.786243 0.748602 0.639672 C\n0.602743 0.715972 0.993585 O\n0.102743 0.784028 0.006415 O\n0.397257 0.284028 0.006415 O\n0.897257 0.215972 0.993585 O\n0.586443 0.455066 0.193793 O\n0.086443 0.044934 0.806207 O\n0.413557 0.544934 0.806207 O\n0.913557 0.955066 0.193793 O\n0.714851 0.948023 0.935282 O\n0.214851 0.551977 0.064718 O\n0.285149 0.051977 0.064718 O\n0.785149 0.448023 0.935282 O\n0.786547 0.492531 0.357316 O\n0.286547 0.007469 0.642684 O\n0.213453 0.507469 0.642684 O\n0.713453 0.992531 0.357316 O\n0.826692 0.355042 0.632842 O\n0.326692 0.144958 0.367158 O\n0.173308 0.644958 0.367158 O\n0.673308 0.855042 0.632842 O\n0.652166 0.177943 0.556545 O\n0.152166 0.322057 0.443455 O\n0.347834 0.822057 0.443455 O\n0.847834 0.677943 0.556545 O\n",
"nsites": 40,
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"elements": [
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"volume_molar": 9.90304254275803,
"formula_full": "Sc4 C12 O24",
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"formula_anonymous": "AB3C6",
"energy": -319.7882984,
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"updated_at": "2021-11-28T01:35:07.530000Z",
"spacegroup": 14
},
{
"id": "mp-734319",
"created_at": "2022-09-04T14:40:37.178596Z",
"structure_string": "Rb4 Fe4 H16 Cl12 O8\n1.0\n7.040363 0.000000 0.000000\n0.000000 8.988614 0.000000\n0.000000 0.000000 11.436915\nRb Fe H Cl O\n4 4 16 12 8\ndirect\n0.000000 0.250000 0.650312 Rb\n0.000000 0.750000 0.849688 Rb\n0.000000 0.750000 0.349688 Rb\n0.000000 0.250000 0.150312 Rb\n0.531267 0.000000 0.750000 Fe\n0.468733 0.500000 0.750000 Fe\n0.468733 0.000000 0.250000 Fe\n0.531267 0.500000 0.250000 Fe\n0.304185 0.024666 0.948148 H\n0.695815 0.475334 0.948148 H\n0.695815 0.524666 0.551852 H\n0.304185 0.975334 0.551852 H\n0.695815 0.975334 0.051852 H\n0.304185 0.524666 0.051852 H\n0.304185 0.475334 0.448148 H\n0.695815 0.024666 0.448148 H\n0.298415 0.182408 0.884758 H\n0.701585 0.317592 0.884758 H\n0.701585 0.682408 0.615242 H\n0.298415 0.817592 0.615242 H\n0.701585 0.817592 0.115242 H\n0.298415 0.682408 0.115242 H\n0.298415 0.317592 0.384758 H\n0.701585 0.182408 0.384758 H\n0.500000 0.250000 0.649785 Cl\n0.500000 0.750000 0.850215 Cl\n0.500000 0.750000 0.350215 Cl\n0.500000 0.250000 0.149785 Cl\n0.791823 0.086807 0.888655 Cl\n0.208177 0.413193 0.888655 Cl\n0.208177 0.586807 0.611345 Cl\n0.791823 0.913193 0.611345 Cl\n0.208177 0.913193 0.111345 Cl\n0.791823 0.586807 0.111345 Cl\n0.791823 0.413193 0.388655 Cl\n0.208177 0.086807 0.388655 Cl\n0.318304 0.074263 0.871410 O\n0.681696 0.425737 0.871410 O\n0.681696 0.574263 0.628590 O\n0.318304 0.925737 0.628590 O\n0.681696 0.925737 0.128590 O\n0.318304 0.574263 0.128590 O\n0.318304 0.425737 0.371410 O\n0.681696 0.074263 0.371410 O\n",
"nsites": 44,
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"elements": [
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"H",
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"O"
],
"chemical_system": "Cl-Fe-H-O-Rb",
"density": 2.6036065845351453,
"density_atomic": 0.060793339453598834,
"volume": 723.7634977032882,
"volume_molar": 9.905921954816222,
"formula_full": "Rb4 Fe4 H16 Cl12 O8",
"formula_reduced": "RbFeH4Cl3O2",
"formula_anonymous": "ABC2D3E4",
"energy": -219.07574572,
"energy_per_atom": -4.97899422090909,
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"band_gap": 3.8562,
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"updated_at": "2021-11-28T01:34:59.861000Z",
"spacegroup": 54
},
{
"id": "mp-1033354",
"created_at": "2022-09-04T14:40:37.181339Z",
"structure_string": "Mg6 Nb1 Bi1 O8\n1.0\n9.085179 0.000000 0.000000\n0.000000 4.568825 0.000000\n0.000000 0.000000 4.568825\nMg Nb Bi O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.239183 0.000000 0.500000 Mg\n0.760817 -0.000000 0.500000 Mg\n0.239183 0.500000 -0.000000 Mg\n0.760817 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.000000 Bi\n0.239682 -0.000000 0.000000 O\n0.760318 0.000000 -0.000000 O\n0.251257 0.500000 0.500000 O\n0.748743 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Mg-Nb-O",
"density": 5.040943487789717,
"density_atomic": 0.0843679403917656,
"volume": 189.64549716045477,
"volume_molar": 7.137949240002744,
"formula_full": "Mg6 Nb1 Bi1 O8",
"formula_reduced": "Mg6NbBiO8",
"formula_anonymous": "ABC6D8",
"energy": -99.13257896,
"energy_per_atom": -6.195786185,
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"updated_at": "2021-11-28T01:35:05.661000Z",
"spacegroup": 123
},
{
"id": "mp-1232102",
"created_at": "2022-09-04T14:40:36.727684Z",
"structure_string": "Tb16 Mg8 S32\n1.0\n7.589525 0.000000 0.000000\n0.000000 12.702087 0.000000\n0.000000 0.000000 12.823286\nTb Mg S\n16 8 32\ndirect\n0.882815 0.109377 0.685335 Tb\n0.117185 0.890623 0.185335 Tb\n0.882815 0.390623 0.185335 Tb\n0.117185 0.609377 0.685335 Tb\n0.381695 0.127668 0.326259 Tb\n0.618305 0.872332 0.826259 Tb\n0.381695 0.372332 0.826259 Tb\n0.618305 0.627668 0.326259 Tb\n0.628663 0.133269 0.992579 Tb\n0.371337 0.866731 0.492579 Tb\n0.628663 0.366731 0.492579 Tb\n0.371337 0.633269 0.992579 Tb\n0.128795 0.133667 0.991411 Tb\n0.871205 0.866333 0.491411 Tb\n0.128795 0.366333 0.491411 Tb\n0.871205 0.633667 0.991411 Tb\n0.381675 0.110279 0.691219 Mg\n0.618325 0.889721 0.191219 Mg\n0.381675 0.389721 0.191219 Mg\n0.618325 0.610279 0.691219 Mg\n0.878458 0.126045 0.321278 Mg\n0.121542 0.873955 0.821278 Mg\n0.878458 0.373955 0.821278 Mg\n0.121542 0.626045 0.321278 Mg\n0.877884 0.012887 0.877752 S\n0.122116 0.987113 0.377752 S\n0.877884 0.487113 0.377752 S\n0.122116 0.512887 0.877752 S\n0.377335 0.032609 0.130207 S\n0.622665 0.967391 0.630207 S\n0.377335 0.467391 0.630207 S\n0.622665 0.532609 0.130207 S\n0.372297 0.021477 0.868964 S\n0.627703 0.978523 0.368964 S\n0.372297 0.478523 0.368964 S\n0.627703 0.521477 0.868964 S\n0.872491 0.041872 0.137378 S\n0.127509 0.958128 0.637378 S\n0.872491 0.458128 0.637378 S\n0.127509 0.541872 0.137378 S\n0.879181 0.212334 0.501075 S\n0.120819 0.787666 0.001075 S\n0.879181 0.287666 0.001075 S\n0.120819 0.712334 0.501075 S\n0.379582 0.212681 0.520073 S\n0.620418 0.787319 0.020073 S\n0.379582 0.287319 0.020073 S\n0.620418 0.712681 0.520073 S\n0.128327 0.232552 0.776303 S\n0.871673 0.767448 0.276303 S\n0.128327 0.267448 0.276303 S\n0.871673 0.732552 0.776303 S\n0.631141 0.231021 0.777168 S\n0.368859 0.768979 0.277168 S\n0.631141 0.268979 0.277168 S\n0.368859 0.731021 0.777168 S\n",
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"volume": 1236.2007632950854,
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"formula_full": "Tb16 Mg8 S32",
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"energy": -340.21020538,
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"spacegroup": 29
},
{
"id": "mp-23485",
"created_at": "2022-09-04T14:40:36.729071Z",
"structure_string": "Ag2 Hg1 I4\n1.0\n-3.268047 3.268047 6.581435\n3.268047 -3.268047 6.581435\n3.268047 3.268047 -6.581435\nAg Hg I\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Hg\n0.629623 0.129983 0.019582 I\n0.870017 0.889599 0.499640 I\n0.110401 0.610041 0.980418 I\n0.389959 0.370377 0.500360 I\n",
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],
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"updated_at": "2021-11-28T01:35:06.303000Z",
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},
{
"id": "mp-24429",
"created_at": "2022-09-04T14:40:41.797456Z",
"structure_string": "Cr8 Cu8 H144 Br40 N48\n1.0\n14.342753 0.000000 8.280792\n4.780918 13.522477 8.280792\n0.000000 0.000000 16.561584\nH N Cr Cu Br\n144 48 8 8 40\ndirect\n0.996503 0.930124 0.184344 H\n0.569876 0.315656 0.110971 H\n0.110971 0.503497 0.569876 H\n0.569876 0.110971 0.503497 H\n0.315656 0.503497 0.110971 H\n0.315656 0.110971 0.569876 H\n0.110971 0.315656 0.503497 H\n0.184344 0.996503 0.930124 H\n0.930124 0.184344 0.996503 H\n0.389029 0.996503 0.184344 H\n0.930124 0.389029 0.184344 H\n0.389029 0.930124 0.996503 H\n0.184344 0.930124 0.389029 H\n0.996503 0.184344 0.389029 H\n0.996503 0.389029 0.930124 H\n0.110971 0.569876 0.315656 H\n0.503497 0.110971 0.315656 H\n0.503497 0.569876 0.110971 H\n0.569876 0.503497 0.315656 H\n0.315656 0.569876 0.503497 H\n0.503497 0.315656 0.569876 H\n0.184344 0.389029 0.996503 H\n0.389029 0.184344 0.930124 H\n0.930124 0.996503 0.389029 H\n0.003497 0.069876 0.815656 H\n0.430124 0.684344 0.889029 H\n0.889029 0.496503 0.430124 H\n0.430124 0.889029 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{
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{
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{
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}