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{
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{
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"structure_string": "U6 Sn8 Pt6\n1.0\n-4.876377 4.876377 4.876377\n4.876377 -4.876377 4.876377\n4.876377 4.876377 -4.876377\nU Sn Pt\n6 8 6\ndirect\n0.875000 0.250000 0.125000 U\n0.625000 0.750000 0.375000 U\n0.250000 0.125000 0.875000 U\n0.750000 0.375000 0.625000 U\n0.125000 0.875000 0.250000 U\n0.375000 0.625000 0.750000 U\n0.675886 0.500000 0.000000 Sn\n0.500000 0.000000 0.675886 Sn\n0.000000 0.675886 0.500000 Sn\n0.824114 0.824114 0.824114 Sn\n0.500000 0.000000 0.175886 Sn\n0.175886 0.500000 0.000000 Sn\n0.000000 0.175886 0.500000 Sn\n0.324114 0.324114 0.324114 Sn\n0.375000 0.250000 0.625000 Pt\n0.125000 0.750000 0.875000 Pt\n0.250000 0.625000 0.375000 Pt\n0.750000 0.875000 0.125000 Pt\n0.625000 0.375000 0.250000 Pt\n0.875000 0.125000 0.750000 Pt\n",
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{
"id": "mp-1047862",
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"structure_string": "Ba4 Mg4 Mn4 F28\n1.0\n9.968854 0.000000 0.000000\n0.000000 5.774801 0.000000\n0.000000 0.628828 9.568578\nBa Mg Mn F\n4 4 4 28\ndirect\n0.316192 0.727492 0.500104 Ba\n0.816192 0.272508 0.999896 Ba\n0.683808 0.272508 0.499896 Ba\n0.183808 0.727492 0.000104 Ba\n0.397933 0.306958 0.809473 Mg\n0.897933 0.693042 0.690527 Mg\n0.102067 0.306958 0.309473 Mg\n0.602067 0.693042 0.190527 Mg\n0.610268 0.807537 0.812096 Mn\n0.389732 0.192463 0.187904 Mn\n0.889732 0.807537 0.312096 Mn\n0.110268 0.192463 0.687904 Mn\n0.443742 0.869955 0.124505 F\n0.046526 0.628264 0.367079 F\n0.722327 0.521053 0.743450 F\n0.277673 0.478947 0.256550 F\n0.458510 0.115235 0.364510 F\n0.813579 0.739807 0.492737 F\n0.778940 0.966311 0.748753 F\n0.958510 0.884765 0.135490 F\n0.453474 0.628264 0.867079 F\n0.222327 0.478947 0.756550 F\n0.056258 0.869955 0.624505 F\n0.556258 0.130045 0.875495 F\n0.278940 0.033689 0.751247 F\n0.959109 0.618125 0.878053 F\n0.541490 0.884765 0.635490 F\n0.041490 0.115235 0.864510 F\n0.221060 0.033689 0.251247 F\n0.943742 0.130045 0.375495 F\n0.459109 0.381875 0.621947 F\n0.953474 0.371736 0.632921 F\n0.040891 0.381875 0.121947 F\n0.721060 0.966311 0.248753 F\n0.540891 0.618125 0.378053 F\n0.313579 0.260193 0.007263 F\n0.186421 0.260193 0.507263 F\n0.686421 0.739807 0.992737 F\n0.546526 0.371736 0.132921 F\n0.777673 0.521053 0.243450 F\n",
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{
"id": "mp-1012640",
"created_at": "2022-09-04T14:43:18.238597Z",
"structure_string": "Cr2 Fe2 Co2 Ni2\n1.0\n4.012566 0.000000 0.000000\n0.000000 4.370470 0.000000\n0.000000 0.032491 5.040126\nCr Fe Co Ni\n2 2 2 2\ndirect\n0.000000 0.302737 0.626276 Cr\n0.500000 0.629626 0.123875 Cr\n0.500000 0.136183 0.381994 Fe\n0.000000 0.793510 0.376714 Fe\n0.500000 0.637430 0.630847 Co\n0.500000 0.130749 0.879947 Co\n0.000000 0.802215 0.874211 Ni\n0.000000 0.296887 0.124050 Ni\n",
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{
"id": "mp-1207150",
"created_at": "2022-09-04T14:43:16.972407Z",
"structure_string": "Sm1 Zn2 As1 O2\n1.0\n3.575955 0.000000 0.000000\n0.000000 3.575955 0.000000\n0.000000 0.000000 12.353284\nSm Zn As O\n1 2 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.500000 0.500000 0.184631 Zn\n0.500000 0.500000 0.815369 Zn\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.673605 O\n0.500000 0.500000 0.326395 O\n",
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{
"id": "mp-1022033",
"created_at": "2022-09-04T14:43:17.014665Z",
"structure_string": "Mg12 Co2 Sb2\n1.0\n4.858715 0.000000 0.000000\n0.000000 6.228324 0.000000\n0.000000 0.000000 10.625904\nMg Co Sb\n12 2 2\ndirect\n0.000000 0.247773 0.584165 Mg\n0.000000 0.752227 0.584165 Mg\n0.500000 0.268716 0.413683 Mg\n0.500000 0.731284 0.413683 Mg\n0.500000 0.000000 0.674269 Mg\n0.500000 0.000000 0.162572 Mg\n0.000000 0.747773 0.084165 Mg\n0.000000 0.252227 0.084165 Mg\n0.500000 0.768716 0.913683 Mg\n0.500000 0.231284 0.913683 Mg\n0.500000 0.500000 0.174269 Mg\n0.500000 0.500000 0.662572 Mg\n0.000000 0.000000 0.834762 Co\n0.000000 0.500000 0.334762 Co\n0.000000 0.000000 0.332705 Sb\n0.000000 0.500000 0.832705 Sb\n",
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{
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"structure_string": "V3 Fe3 P6 O24\n1.0\n7.317774 -4.321411 0.000000\n7.317774 4.321411 0.000000\n4.765825 0.000000 7.036429\nV Fe P O\n3 3 6 24\ndirect\n0.001337 0.001337 0.001337 V\n0.855431 0.855431 0.855431 V\n0.500781 0.500781 0.500781 V\n0.354401 0.354401 0.354401 Fe\n0.146144 0.146144 0.146144 Fe\n0.645570 0.645570 0.645570 Fe\n0.748724 0.045170 0.454883 P\n0.045170 0.454883 0.748724 P\n0.454883 0.748724 0.045170 P\n0.546068 0.248974 0.953570 P\n0.953570 0.546068 0.248974 P\n0.248974 0.953570 0.546068 P\n0.893842 0.499691 0.673008 O\n0.499691 0.673008 0.893842 O\n0.673008 0.893842 0.499691 O\n0.906309 0.060506 0.256914 O\n0.823325 0.996096 0.612975 O\n0.593050 0.245326 0.444430 O\n0.060506 0.256914 0.906309 O\n0.245326 0.444430 0.593050 O\n0.392773 0.176009 0.997319 O\n0.444430 0.593050 0.245326 O\n0.747856 0.090048 0.933568 O\n0.997319 0.392773 0.176009 O\n0.996096 0.612975 0.823325 O\n0.256914 0.906309 0.060506 O\n0.563370 0.406006 0.753412 O\n0.612975 0.823325 0.996096 O\n0.753412 0.563370 0.406006 O\n0.933568 0.747856 0.090048 O\n0.406006 0.753412 0.563370 O\n0.176009 0.997319 0.392773 O\n0.090048 0.933568 0.747856 O\n0.315587 0.109950 0.507579 O\n0.507579 0.315587 0.109950 O\n0.109950 0.507579 0.315587 O\n",
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{
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"structure_string": "Li2 Cu7 F16\n1.0\n6.379011 0.000000 0.000000\n-3.138232 5.565540 0.000000\n-3.065721 -1.807078 8.145737\nLi Cu F\n2 7 16\ndirect\n0.302152 0.639460 0.989723 Li\n0.697848 0.360540 0.010277 Li\n0.752679 0.236300 0.657740 Cu\n0.419732 0.523456 0.660556 Cu\n0.870905 0.104501 0.342790 Cu\n0.000000 0.000000 0.000000 Cu\n0.129095 0.895499 0.657210 Cu\n0.580268 0.476544 0.339444 Cu\n0.247321 0.763700 0.342260 Cu\n0.171035 0.588427 0.750339 F\n0.553626 0.177282 0.419000 F\n0.658697 0.658467 0.887744 F\n0.891176 0.246240 0.887626 F\n0.244486 0.380188 0.419954 F\n0.956927 0.136800 0.581561 F\n0.792550 0.008641 0.115570 F\n0.461896 0.231579 0.705642 F\n0.538104 0.768421 0.294358 F\n0.207450 0.991359 0.884430 F\n0.043073 0.863200 0.418439 F\n0.755514 0.619812 0.580046 F\n0.108824 0.753760 0.112374 F\n0.341303 0.341533 0.112256 F\n0.446374 0.822718 0.581000 F\n0.828965 0.411573 0.249661 F\n",
"nsites": 25,
"nelements": 3,
"elements": [
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"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 4.379247895907507,
"density_atomic": 0.08644680867706478,
"volume": 289.19517542158565,
"volume_molar": 6.966296214006725,
"formula_full": "Li2 Cu7 F16",
"formula_reduced": "Li2Cu7F16",
"formula_anonymous": "A2B7C16",
"energy": -111.76356193,
"energy_per_atom": -4.4705424771999995,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -104.37156192999998,
"band_gap": 0.0,
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"total_magnetization": 7.0013892,
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"updated_at": "2021-11-28T01:36:18.705000Z",
"spacegroup": 2
},
{
"id": "mp-1180003",
"created_at": "2022-09-04T14:43:16.977469Z",
"structure_string": "Pt4 I20 N8 O8\n1.0\n5.516600 -9.028254 0.000000\n5.516600 9.028254 0.000000\n0.000000 0.000000 12.874608\nPt I N O\n4 20 8 8\ndirect\n0.122591 0.877409 0.743028 Pt\n0.877409 0.122591 0.243028 Pt\n0.621292 0.378708 0.748932 Pt\n0.378708 0.621292 0.248932 Pt\n0.154378 0.845622 0.539433 I\n0.845622 0.154378 0.039433 I\n0.645636 0.354364 0.542173 I\n0.354364 0.645636 0.042173 I\n0.092456 0.907544 0.949557 I\n0.907544 0.092456 0.449557 I\n0.595281 0.404719 0.956164 I\n0.404719 0.595281 0.456164 I\n0.269819 0.730181 0.776016 I\n0.730181 0.269819 0.276016 I\n0.770839 0.229161 0.767026 I\n0.229161 0.770839 0.267026 I\n0.975487 0.024513 0.705876 I\n0.024513 0.975487 0.205876 I\n0.473562 0.526438 0.716417 I\n0.526438 0.473562 0.216417 I\n0.370262 0.131082 0.785147 I\n0.868918 0.629738 0.785147 I\n0.629738 0.868918 0.285147 I\n0.131082 0.370262 0.285147 I\n0.249348 0.208740 0.962464 N\n0.791260 0.750652 0.962464 N\n0.750652 0.791260 0.462464 N\n0.208740 0.249348 0.462464 N\n0.047070 0.498531 0.018093 N\n0.501469 0.952930 0.018093 N\n0.952930 0.501469 0.518093 N\n0.498531 0.047070 0.518093 N\n0.184097 0.269406 0.950380 O\n0.730594 0.815903 0.950380 O\n0.815903 0.730594 0.450380 O\n0.269406 0.184097 0.450380 O\n0.990030 0.549907 0.064907 O\n0.450093 0.009970 0.064907 O\n0.009970 0.450093 0.564907 O\n0.549907 0.990030 0.564907 O\n",
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"nelements": 4,
"elements": [
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"N",
"O"
],
"chemical_system": "I-N-O-Pt",
"density": 4.607588062549103,
"density_atomic": 0.03119038366090201,
"volume": 1282.4465525937433,
"volume_molar": 19.307684142240664,
"formula_full": "Pt4 I20 N8 O8",
"formula_reduced": "PtI5(NO)2",
"formula_anonymous": "AB2C2D5",
"energy": -171.28314912000002,
"energy_per_atom": -4.282078728,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -158.20714912,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.1928903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.110000Z",
"spacegroup": 36
}
]
}