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{
"id": "mp-1028267",
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{
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{
"id": "mp-1214435",
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"structure_string": "Ba4 Cl4 O4\n1.0\n4.195336 0.000000 0.000000\n0.000000 7.688519 0.000000\n0.000000 0.000000 9.464438\nBa Cl O\n4 4 4\ndirect\n0.250000 0.776893 0.880937 Ba\n0.750000 0.223107 0.119063 Ba\n0.750000 0.723107 0.380937 Ba\n0.250000 0.276893 0.619063 Ba\n0.250000 0.544649 0.163925 Cl\n0.750000 0.455351 0.836075 Cl\n0.750000 0.955351 0.663925 Cl\n0.250000 0.044649 0.336075 Cl\n0.250000 0.597469 0.533532 O\n0.750000 0.402531 0.466468 O\n0.750000 0.902531 0.033532 O\n0.250000 0.097469 0.966468 O\n",
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},
{
"id": "mp-1178803",
"created_at": "2022-09-04T14:40:16.299734Z",
"structure_string": "Zn4 Cu2 C4 N2 Cl12\n1.0\n-3.754731 5.260539 7.728075\n3.754731 -5.260539 7.728075\n3.754731 5.260539 -7.728075\nZn Cu C N Cl\n4 2 4 2 12\ndirect\n0.021666 0.365545 0.023154 Zn\n0.842391 0.998512 0.476846 Zn\n0.478334 0.501488 0.343879 Zn\n0.657609 0.134455 0.156121 Zn\n0.785140 0.535140 0.250000 Cu\n0.714860 0.964860 0.750000 Cu\n0.248995 0.164225 0.413591 C\n0.250633 0.835403 0.086409 C\n0.251005 0.664597 0.915230 C\n0.249367 0.335775 0.584770 C\n0.248933 0.998933 0.250000 N\n0.251067 0.501067 0.750000 N\n0.798039 0.476065 0.993457 Cl\n0.982608 0.804582 0.506543 Cl\n0.701961 0.695418 0.678025 Cl\n0.517392 0.023935 0.821975 Cl\n0.250000 0.587196 0.337196 Cl\n0.750000 0.912804 0.162804 Cl\n0.034491 0.284491 0.750000 Cl\n0.465509 0.215509 0.250000 Cl\n0.856955 0.389873 0.365092 Cl\n0.524782 0.491864 0.134908 Cl\n0.643045 0.008136 0.532918 Cl\n0.975218 0.110127 0.967082 Cl\n",
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{
"id": "mp-18568",
"created_at": "2022-09-04T14:47:35.272423Z",
"structure_string": "Na8 Ge8 S20\n1.0\n6.481492 -6.592701 0.000000\n6.481492 6.592701 0.000000\n0.000000 0.000000 10.717042\nNa Ge S\n8 8 20\ndirect\n0.908401 0.420649 0.750000 Na\n0.091599 0.579351 0.250000 Na\n0.420649 0.908401 0.250000 Na\n0.579351 0.091599 0.750000 Na\n0.147109 0.147109 0.500000 Na\n0.852891 0.852891 0.000000 Na\n0.852891 0.852891 0.500000 Na\n0.147109 0.147109 0.000000 Na\n0.312927 0.409045 0.750000 Ge\n0.687073 0.590955 0.250000 Ge\n0.409045 0.312927 0.250000 Ge\n0.590955 0.687073 0.750000 Ge\n0.255156 0.744844 0.581485 Ge\n0.744844 0.255156 0.081485 Ge\n0.744844 0.255156 0.418515 Ge\n0.255156 0.744844 0.918515 Ge\n0.552975 0.447026 0.750000 S\n0.447025 0.552974 0.250000 S\n0.496193 0.794798 0.921033 S\n0.503807 0.205202 0.421033 S\n0.794798 0.496193 0.078967 S\n0.205202 0.503807 0.578967 S\n0.503807 0.205202 0.078967 S\n0.496193 0.794798 0.578967 S\n0.205202 0.503807 0.921033 S\n0.794798 0.496193 0.421033 S\n0.153798 0.846202 0.750000 S\n0.846202 0.153798 0.250000 S\n0.158805 0.841195 0.082547 S\n0.841195 0.158805 0.582547 S\n0.841195 0.158805 0.917453 S\n0.158805 0.841195 0.417453 S\n0.820904 0.729179 0.750000 S\n0.179096 0.270821 0.250000 S\n0.729179 0.820904 0.250000 S\n0.270821 0.179096 0.750000 S\n",
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"volume": 915.8899577878035,
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"formula_full": "Na8 Ge8 S20",
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"energy": -164.74921028,
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"spacegroup": 63
},
{
"id": "mp-1221678",
"created_at": "2022-09-04T14:42:23.099067Z",
"structure_string": "Mn1 Cd4 S5\n1.0\n16.979214 -2.082410 0.000000\n16.979214 2.082410 0.000000\n16.723818 0.000000 3.597786\nMn Cd S\n1 4 5\ndirect\n0.400446 0.400446 0.400446 Mn\n0.001323 0.001323 0.001323 Cd\n0.600189 0.600189 0.600189 Cd\n0.199739 0.199739 0.199739 Cd\n0.798144 0.798144 0.798144 Cd\n0.950804 0.950804 0.950804 S\n0.550019 0.550019 0.550019 S\n0.149321 0.149321 0.149321 S\n0.747247 0.747247 0.747247 S\n0.352768 0.352768 0.352768 S\n",
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],
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"density": 4.339711771322543,
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"volume": 254.418768356034,
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"formula_full": "Mn1 Cd4 S5",
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"energy": -42.02971346,
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{
"id": "mp-542858",
"created_at": "2022-09-04T14:41:32.211768Z",
"structure_string": "Zn6 Co4 C24 N24\n1.0\n11.426035 -6.269484 0.000000\n11.426035 6.269484 0.000000\n7.985959 0.000000 10.299766\nZn Co C N\n6 4 24 24\ndirect\n0.960113 0.539887 0.250000 Zn\n0.539887 0.250000 0.960113 Zn\n0.250000 0.960113 0.539887 Zn\n0.039887 0.460113 0.750000 Zn\n0.460113 0.750000 0.039887 Zn\n0.750000 0.039887 0.460113 Zn\n0.146519 0.146519 0.146519 Co\n0.353481 0.353481 0.353481 Co\n0.853481 0.853481 0.853481 Co\n0.646519 0.646519 0.646519 Co\n0.053487 0.292801 0.195196 C\n0.292801 0.195196 0.053487 C\n0.195196 0.053487 0.292801 C\n0.207199 0.446513 0.304804 C\n0.446513 0.304804 0.207199 C\n0.304804 0.207199 0.446513 C\n0.946513 0.707199 0.804804 C\n0.707199 0.804804 0.946513 C\n0.804804 0.946513 0.707199 C\n0.792801 0.553487 0.695196 C\n0.553487 0.695196 0.792801 C\n0.695196 0.792801 0.553487 C\n0.099089 0.245502 0.999231 C\n0.245502 0.999231 0.099089 C\n0.999231 0.099089 0.245502 C\n0.254498 0.400911 0.500769 C\n0.400911 0.500769 0.254498 C\n0.500769 0.254498 0.400911 C\n0.900911 0.754498 0.000769 C\n0.754498 0.000769 0.900911 C\n0.000769 0.900911 0.754498 C\n0.745502 0.599089 0.499231 C\n0.599089 0.499231 0.745502 C\n0.499231 0.745502 0.599089 C\n0.999468 0.383850 0.225311 N\n0.383850 0.225311 0.999468 N\n0.225311 0.999468 0.383850 N\n0.116150 0.500532 0.274689 N\n0.500532 0.274689 0.116150 N\n0.274689 0.116150 0.500532 N\n0.000532 0.616150 0.774689 N\n0.616150 0.774689 0.000532 N\n0.774689 0.000532 0.616150 N\n0.883850 0.499468 0.725311 N\n0.499468 0.725311 0.883850 N\n0.725311 0.883850 0.499468 N\n0.071003 0.312641 0.906152 N\n0.312641 0.906152 0.071003 N\n0.906152 0.071003 0.312641 N\n0.187359 0.428997 0.593848 N\n0.428997 0.593848 0.187359 N\n0.593848 0.187359 0.428997 N\n0.928997 0.687359 0.093848 N\n0.687359 0.093848 0.928997 N\n0.093848 0.928997 0.687359 N\n0.812641 0.571003 0.406152 N\n0.571003 0.406152 0.812641 N\n0.406152 0.812641 0.571003 N\n",
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{
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"structure_string": "Tm1 Mg2\n1.0\n2.601427 -4.505804 0.000000\n2.601427 4.505804 0.000000\n0.000000 0.000000 3.255855\nTm Mg\n1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n",
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{
"id": "mp-1185611",
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"structure_string": "Lu3 Pu1\n1.0\n-2.338564 2.338564 4.652269\n2.338564 -2.338564 4.652269\n2.338564 2.338564 -4.652269\nLu Pu\n3 1\ndirect\n0.750002 0.250000 0.500002 Lu\n0.250000 0.750002 0.500002 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Pu\n",
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{
"id": "mp-1184350",
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"structure_string": "Er1 U1\n1.0\n1.601822 -2.774438 0.000000\n1.601822 2.774438 0.000000\n0.000000 0.000000 5.724998\nEr U\n1 1\ndirect\n0.333333 0.666667 0.500000 Er\n0.000000 0.000000 0.000000 U\n",
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{
"id": "mp-1178699",
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"structure_string": "Zn2 C4 N12 Cl8\n1.0\n7.458199 -0.815257 0.937521\n0.939607 7.364175 0.687495\n0.862988 -0.810909 11.932509\nZn C N Cl\n2 4 12 8\ndirect\n0.958680 0.557071 0.881032 Zn\n0.041320 0.442929 0.118968 Zn\n0.654039 0.281348 0.602066 C\n0.345961 0.718652 0.397934 C\n0.787408 0.215693 0.996652 C\n0.212592 0.784307 0.003348 C\n0.815289 0.241829 0.538554 N\n0.184711 0.758171 0.461446 N\n0.598168 0.463992 0.625141 N\n0.401832 0.536008 0.374859 N\n0.530982 0.160415 0.647727 N\n0.469018 0.839585 0.352273 N\n0.729124 0.188457 0.899629 N\n0.270876 0.811543 0.100371 N\n0.884191 0.354285 0.007224 N\n0.115809 0.645715 0.992776 N\n0.735121 0.080776 0.083682 N\n0.264879 0.919224 0.916318 N\n0.737006 0.753367 0.890330 Cl\n0.262994 0.246633 0.109670 Cl\n0.750300 0.617626 0.569036 Cl\n0.249700 0.382374 0.430964 Cl\n0.103960 0.390879 0.744962 Cl\n0.896040 0.609121 0.255038 Cl\n0.201515 0.900804 0.794133 Cl\n0.798485 0.099196 0.205867 Cl\n",
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"N",
"Cl"
],
"chemical_system": "C-Cl-N-Zn",
"density": 1.5828432559843308,
"density_atomic": 0.03930358465517278,
"volume": 661.5172694325254,
"volume_molar": 15.322115814205821,
"formula_full": "Zn2 C4 N12 Cl8",
"formula_reduced": "ZnC2(N3Cl2)2",
"formula_anonymous": "AB2C4D6",
"energy": -139.43905373,
"energy_per_atom": -5.363040528076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.19505373,
"band_gap": 0.1566,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9993659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.256000Z",
"spacegroup": 2
},
{
"id": "mp-1191880",
"created_at": "2022-09-04T14:41:07.712867Z",
"structure_string": "Sr8 Li4 Ge12\n1.0\n0.000000 7.586853 9.208414\n4.370253 0.000000 9.208414\n4.370253 7.586853 0.000000\nSr Li Ge\n8 4 12\ndirect\n0.622186 0.622186 0.377814 Sr\n0.377814 0.377814 0.622186 Sr\n0.627814 0.627814 0.872186 Sr\n0.872186 0.872186 0.627814 Sr\n0.123857 0.123857 0.876143 Sr\n0.876143 0.876143 0.123857 Sr\n0.126143 0.126143 0.373857 Sr\n0.373857 0.373857 0.126143 Sr\n0.833054 0.166946 0.833054 Li\n0.166946 0.833054 0.166946 Li\n0.416946 0.083054 0.416946 Li\n0.083054 0.416946 0.083054 Li\n0.171196 0.834603 0.662462 Ge\n0.331739 0.662462 0.834603 Ge\n0.662462 0.331739 0.171196 Ge\n0.834603 0.171196 0.331739 Ge\n0.078804 0.415397 0.587538 Ge\n0.918261 0.587538 0.415397 Ge\n0.587538 0.918261 0.078804 Ge\n0.415397 0.078804 0.918261 Ge\n0.666660 0.333340 0.666660 Ge\n0.333340 0.666660 0.333340 Ge\n0.583340 0.916660 0.583340 Ge\n0.916660 0.583340 0.916660 Ge\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sr",
"Li",
"Ge"
],
"chemical_system": "Ge-Li-Sr",
"density": 4.3520677194195745,
"density_atomic": 0.03930322255498595,
"volume": 610.6369513701719,
"volume_molar": 15.322256976701874,
"formula_full": "Sr8 Li4 Ge12",
"formula_reduced": "Sr2LiGe3",
"formula_anonymous": "AB2C3",
"energy": -89.97495608,
"energy_per_atom": -3.7489565033333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.97495608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.980000Z",
"spacegroup": 70
}
]
}