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{
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{
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{
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"formula_full": "H4 N4 O4",
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{
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{
"id": "mp-1391277",
"created_at": "2022-09-04T14:48:04.813481Z",
"structure_string": "Zn2 Ni3 O8\n1.0\n2.825091 4.915079 0.000000\n-2.825091 4.915079 0.000000\n0.000000 1.242211 4.677163\nZn Ni O\n2 3 8\ndirect\n0.709413 0.709413 0.375942 Zn\n0.290587 0.290587 0.624058 Zn\n0.000000 0.000000 0.500000 Ni\n0.748392 0.251608 0.000000 Ni\n0.251608 0.748392 0.000000 Ni\n0.390336 0.390336 0.928633 O\n0.609664 0.609664 0.071367 O\n0.898727 0.898727 0.885945 O\n0.101273 0.101273 0.114055 O\n0.338524 0.887815 0.623133 O\n0.887815 0.338524 0.623133 O\n0.112185 0.661476 0.376867 O\n0.661476 0.112185 0.376867 O\n",
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{
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"created_at": "2022-09-04T14:48:04.821075Z",
"structure_string": "Ba4 Cu3 Se1 O12\n1.0\n-4.041344 4.041344 4.041344\n4.041344 -4.041344 4.041344\n4.041344 4.041344 -4.041344\nBa Cu Se O\n4 3 1 12\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Se\n0.250000 0.750000 0.500000 O\n0.770200 0.000000 0.770200 O\n0.000000 0.770200 0.770200 O\n0.000000 0.229800 0.229800 O\n0.229800 0.229800 0.000000 O\n0.229800 0.000000 0.229800 O\n0.770200 0.770200 0.000000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n",
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{
"id": "mp-557473",
"created_at": "2022-09-04T14:48:04.826229Z",
"structure_string": "K20 Li4 Ge8 O28\n1.0\n16.102750 0.000000 0.000000\n0.000000 6.325630 0.000000\n0.000000 3.598476 10.118756\nK Li Ge O\n20 4 8 28\ndirect\n0.567681 0.753032 0.417155 K\n0.067681 0.246968 0.082845 K\n0.943439 0.739765 0.579542 K\n0.164585 0.700242 0.086100 K\n0.556561 0.739765 0.079542 K\n0.932319 0.753032 0.917155 K\n0.335415 0.700242 0.586100 K\n0.664585 0.299758 0.413900 K\n0.056561 0.260235 0.420458 K\n0.432319 0.246968 0.582845 K\n0.653629 0.219273 0.110247 K\n0.443439 0.260235 0.920458 K\n0.346371 0.780727 0.889753 K\n0.631764 0.229206 0.766133 K\n0.868236 0.229206 0.266133 K\n0.153629 0.780727 0.389753 K\n0.368236 0.770794 0.233867 K\n0.835415 0.299758 0.913900 K\n0.131764 0.770794 0.733867 K\n0.846371 0.219273 0.610247 K\n0.719843 0.703552 0.896257 Li\n0.219843 0.296448 0.603743 Li\n0.780157 0.703552 0.396257 Li\n0.280157 0.296448 0.103743 Li\n0.946154 0.735210 0.255458 Ge\n0.446154 0.264790 0.244542 Ge\n0.234592 0.230441 0.886952 Ge\n0.053846 0.264790 0.744542 Ge\n0.553846 0.735210 0.755458 Ge\n0.765408 0.769559 0.113048 Ge\n0.734592 0.769559 0.613048 Ge\n0.265408 0.230441 0.386952 Ge\n0.000334 0.938109 0.304798 O\n0.888927 0.549514 0.389151 O\n0.297615 0.265955 0.747564 O\n0.280658 0.033117 0.029594 O\n0.281900 0.476563 0.428060 O\n0.718100 0.523437 0.571940 O\n0.702385 0.734045 0.252436 O\n0.797615 0.734045 0.752436 O\n0.499666 0.938109 0.804798 O\n0.500334 0.061891 0.195202 O\n0.780658 0.966883 0.470406 O\n0.781900 0.523437 0.071940 O\n0.366447 0.101263 0.367811 O\n0.111073 0.450486 0.610849 O\n0.388927 0.450486 0.110849 O\n0.611073 0.549514 0.889151 O\n0.218100 0.476563 0.928060 O\n0.491242 0.590737 0.674883 O\n0.008758 0.590737 0.174883 O\n0.999666 0.061891 0.695202 O\n0.633553 0.898737 0.632189 O\n0.219342 0.033117 0.529594 O\n0.991242 0.409263 0.825117 O\n0.202385 0.265955 0.247564 O\n0.133553 0.101263 0.867811 O\n0.866447 0.898737 0.132189 O\n0.719342 0.966883 0.970406 O\n0.508758 0.409263 0.325117 O\n",
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{
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{
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"updated_at": "2021-11-28T01:38:31.974000Z",
"spacegroup": 194
},
{
"id": "mp-758356",
"created_at": "2022-09-04T14:48:04.831884Z",
"structure_string": "P4 H24 N14 Cl2\n1.0\n5.925804 0.052463 0.014661\n0.086818 7.474208 0.028495\n2.665403 3.673623 10.074084\nP H N Cl\n4 24 14 2\ndirect\n0.232749 0.261247 0.430072 P\n0.400731 0.152806 0.193703 P\n0.599269 0.847194 0.806297 P\n0.767251 0.738753 0.569928 P\n0.214790 0.310294 0.031226 H\n0.187633 0.423246 0.144022 H\n0.182524 0.909871 0.172694 H\n0.154041 0.834608 0.502729 H\n0.097172 0.620261 0.632574 H\n0.250954 0.580377 0.400728 H\n0.195163 0.203512 0.654022 H\n0.475273 0.871519 0.154357 H\n0.213319 0.754835 0.828506 H\n0.384835 0.058246 0.594918 H\n0.508436 0.519647 0.314250 H\n0.235974 0.807313 0.963833 H\n0.764026 0.192687 0.036167 H\n0.491564 0.480353 0.685750 H\n0.615165 0.941754 0.405082 H\n0.786681 0.245165 0.171494 H\n0.524727 0.128481 0.845643 H\n0.804837 0.796488 0.345978 H\n0.749046 0.419623 0.599272 H\n0.902828 0.379739 0.367426 H\n0.845959 0.165392 0.497271 H\n0.817476 0.090129 0.827306 H\n0.812367 0.576754 0.855978 H\n0.785210 0.689706 0.968774 H\n0.216878 0.298010 0.126287 N\n0.050932 0.710336 0.550357 N\n0.347362 0.963471 0.159497 N\n0.334055 0.485461 0.359592 N\n0.246474 0.141269 0.582635 N\n0.366869 0.136392 0.345892 N\n0.317771 0.804706 0.872041 N\n0.682229 0.195294 0.127959 N\n0.633131 0.863608 0.654108 N\n0.753526 0.858731 0.417365 N\n0.665945 0.514539 0.640408 N\n0.652638 0.036529 0.840503 N\n0.949068 0.289664 0.449643 N\n0.783122 0.701990 0.873713 N\n0.129072 0.336718 0.822576 Cl\n0.870928 0.663282 0.177424 Cl\n",
"nsites": 44,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-P",
"density": 1.5480814812780042,
"density_atomic": 0.09882343106187837,
"volume": 445.2385383426868,
"volume_molar": 6.093838976537085,
"formula_full": "P4 H24 N14 Cl2",
"formula_reduced": "P2H12N7Cl",
"formula_anonymous": "AB2C7D12",
"energy": -248.69523953,
"energy_per_atom": -5.652164534772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.41323953,
"band_gap": 4.712000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.843000Z",
"spacegroup": 2
},
{
"id": "mp-1198246",
"created_at": "2022-09-04T14:48:04.832103Z",
"structure_string": "K4 Mo12 H4 Cl28 O2\n1.0\n8.121656 10.454893 0.000000\n-8.121656 10.454893 0.000000\n0.000000 3.965529 8.796375\nK Mo H Cl O\n4 12 4 28 2\ndirect\n0.556772 0.444018 0.251805 K\n0.444018 0.556772 0.751805 K\n0.948939 0.048809 0.036643 K\n0.048809 0.948939 0.536643 K\n0.938438 0.696687 0.431042 Mo\n0.696687 0.938438 0.931042 Mo\n0.052462 0.322400 0.565125 Mo\n0.322400 0.052462 0.065125 Mo\n0.834811 0.483280 0.688002 Mo\n0.483280 0.834811 0.188002 Mo\n0.171220 0.531030 0.288151 Mo\n0.531030 0.171220 0.788151 Mo\n0.095745 0.525487 0.665722 Mo\n0.525487 0.095745 0.165722 Mo\n0.910414 0.492680 0.316098 Mo\n0.492680 0.910414 0.816098 Mo\n0.173156 0.755284 0.781367 H\n0.755284 0.173156 0.281367 H\n0.257944 0.832975 0.715753 H\n0.832975 0.257944 0.215753 H\n0.008354 0.684979 0.161610 Cl\n0.684979 0.008354 0.661610 Cl\n0.980875 0.366251 0.827006 Cl\n0.366251 0.980875 0.327006 Cl\n0.860259 0.654726 0.720464 Cl\n0.654726 0.860259 0.220464 Cl\n0.096477 0.362695 0.275312 Cl\n0.362695 0.096477 0.775312 Cl\n0.743199 0.585453 0.482484 Cl\n0.585453 0.743199 0.982484 Cl\n0.234893 0.348301 0.541604 Cl\n0.348301 0.234893 0.041604 Cl\n0.181008 0.661345 0.430265 Cl\n0.661345 0.181008 0.930265 Cl\n0.855599 0.312418 0.611326 Cl\n0.312418 0.855599 0.111326 Cl\n0.904187 0.895074 0.370519 Cl\n0.895074 0.904187 0.870519 Cl\n0.092762 0.126856 0.655983 Cl\n0.126856 0.092762 0.155983 Cl\n0.665981 0.463007 0.884207 Cl\n0.463007 0.665981 0.384207 Cl\n0.354648 0.533902 0.110748 Cl\n0.533902 0.354648 0.610748 Cl\n0.816661 0.446770 0.167952 Cl\n0.446770 0.816661 0.667952 Cl\n0.182026 0.554362 0.837255 Cl\n0.554362 0.182026 0.337255 Cl\n0.182113 0.830268 0.726557 O\n0.830268 0.182113 0.226557 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"K",
"Mo",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-K-Mo-O",
"density": 2.597144451998976,
"density_atomic": 0.03347126221333199,
"volume": 1493.8187774730652,
"volume_molar": 17.991973895747833,
"formula_full": "K4 Mo12 H4 Cl28 O2",
"formula_reduced": "K2Mo6H2Cl14O",
"formula_anonymous": "AB2C2D6E14",
"energy": -260.270122,
"energy_per_atom": -5.20540244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.564122,
"band_gap": 1.0591,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.525000Z",
"spacegroup": 9
}
]
}