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{
"count": 146323,
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{
"id": "mp-15125",
"created_at": "2022-09-04T14:48:04.282712Z",
"structure_string": "Rb16 Cd8 Si40 O96\n1.0\n13.622084 0.000000 0.000000\n0.000000 13.892559 0.000000\n0.000000 0.000000 14.125496\nRb Cd Si O\n16 8 40 96\ndirect\n0.124940 0.127878 0.145191 Rb\n0.624940 0.372122 0.854809 Rb\n0.875060 0.627878 0.354809 Rb\n0.375060 0.872122 0.645191 Rb\n0.875060 0.872122 0.854809 Rb\n0.375060 0.627878 0.145191 Rb\n0.124940 0.372122 0.645191 Rb\n0.624940 0.127878 0.354809 Rb\n0.866201 0.377479 0.121430 Rb\n0.366201 0.122521 0.878570 Rb\n0.133799 0.877479 0.378570 Rb\n0.633799 0.622521 0.621430 Rb\n0.133799 0.622521 0.878570 Rb\n0.633799 0.877479 0.121430 Rb\n0.866201 0.122521 0.621430 Rb\n0.366201 0.377479 0.378570 Rb\n0.387067 0.837948 0.939297 Cd\n0.887067 0.662052 0.060703 Cd\n0.612933 0.337948 0.560703 Cd\n0.112933 0.162052 0.439297 Cd\n0.612933 0.162052 0.060703 Cd\n0.112933 0.337948 0.939297 Cd\n0.387067 0.662052 0.439297 Cd\n0.887067 0.837948 0.560703 Cd\n0.342525 0.913100 0.160385 Si\n0.842525 0.586900 0.839615 Si\n0.657475 0.413100 0.339615 Si\n0.157475 0.086900 0.660385 Si\n0.657475 0.086900 0.839615 Si\n0.157475 0.413100 0.160385 Si\n0.342525 0.586900 0.660385 Si\n0.842525 0.913100 0.339615 Si\n0.402108 0.371866 0.689947 Si\n0.902108 0.128134 0.310053 Si\n0.597892 0.871866 0.810053 Si\n0.097892 0.628134 0.189947 Si\n0.597892 0.628134 0.310053 Si\n0.097892 0.871866 0.689947 Si\n0.402108 0.128134 0.189947 Si\n0.902108 0.371866 0.810053 Si\n0.157989 0.594167 0.393945 Si\n0.657989 0.905833 0.606055 Si\n0.842011 0.094167 0.106055 Si\n0.342011 0.405833 0.893945 Si\n0.842011 0.405833 0.606055 Si\n0.342011 0.094167 0.393945 Si\n0.157989 0.905833 0.893945 Si\n0.657989 0.594167 0.106055 Si\n0.080414 0.112748 0.869637 Si\n0.580414 0.387252 0.130363 Si\n0.919586 0.612748 0.630363 Si\n0.419586 0.887252 0.369637 Si\n0.919586 0.887252 0.130363 Si\n0.419586 0.612748 0.869637 Si\n0.080414 0.387252 0.369637 Si\n0.580414 0.112748 0.630363 Si\n0.635000 0.675790 0.902996 Si\n0.135000 0.824210 0.097004 Si\n0.365000 0.175790 0.597004 Si\n0.865000 0.324210 0.402996 Si\n0.365000 0.324210 0.097004 Si\n0.865000 0.175790 0.902996 Si\n0.635000 0.824210 0.402996 Si\n0.135000 0.675790 0.597004 Si\n0.372955 0.159327 0.299971 O\n0.872955 0.340673 0.700029 O\n0.627045 0.659327 0.200029 O\n0.127045 0.840673 0.799971 O\n0.627045 0.840673 0.700029 O\n0.127045 0.659327 0.299971 O\n0.372955 0.340673 0.799971 O\n0.872955 0.159327 0.200029 O\n0.628486 0.180134 0.551060 O\n0.128486 0.319866 0.448940 O\n0.371514 0.680134 0.948940 O\n0.871514 0.819866 0.051060 O\n0.371514 0.819866 0.448940 O\n0.871514 0.680134 0.551060 O\n0.628486 0.319866 0.051060 O\n0.128486 0.180134 0.948940 O\n0.726636 0.885489 0.361751 O\n0.226636 0.614511 0.638249 O\n0.273364 0.385489 0.138249 O\n0.773364 0.114511 0.861751 O\n0.273364 0.114511 0.638249 O\n0.773364 0.385489 0.361751 O\n0.726636 0.614511 0.861751 O\n0.226636 0.885489 0.138249 O\n0.420322 0.632621 0.588607 O\n0.920322 0.867379 0.411393 O\n0.579678 0.132621 0.911393 O\n0.079678 0.367379 0.088607 O\n0.579678 0.367379 0.411393 O\n0.079678 0.132621 0.588607 O\n0.420322 0.867379 0.088607 O\n0.920322 0.632621 0.911393 O\n0.161783 0.968465 0.662786 O\n0.661783 0.531535 0.337214 O\n0.838217 0.468465 0.837214 O\n0.338217 0.031535 0.162786 O\n0.838217 0.031535 0.337214 O\n0.338217 0.468465 0.662786 O\n0.161783 0.531535 0.162786 O\n0.229707 0.437921 0.896408 O\n0.661783 0.968465 0.837214 O\n0.982211 0.617638 0.177406 O\n0.517789 0.382362 0.677406 O\n0.017789 0.117638 0.322594 O\n0.517789 0.117638 0.177406 O\n0.017789 0.382362 0.822594 O\n0.482211 0.617638 0.322594 O\n0.982211 0.882362 0.677406 O\n0.861407 0.626610 0.731343 O\n0.361407 0.873390 0.268657 O\n0.138593 0.126610 0.768657 O\n0.638593 0.373390 0.231343 O\n0.138593 0.373390 0.268657 O\n0.638593 0.126610 0.731343 O\n0.861407 0.873390 0.231343 O\n0.361407 0.626610 0.768657 O\n0.149874 0.709947 0.120293 O\n0.649874 0.790053 0.879707 O\n0.850126 0.209947 0.379707 O\n0.350126 0.290053 0.620293 O\n0.850126 0.290053 0.879707 O\n0.350126 0.209947 0.120293 O\n0.149874 0.790053 0.620293 O\n0.649874 0.709947 0.379707 O\n0.462354 0.365128 0.151074 O\n0.962354 0.134872 0.848926 O\n0.537646 0.865128 0.348926 O\n0.037646 0.634872 0.651074 O\n0.537646 0.634872 0.848926 O\n0.037646 0.865128 0.151074 O\n0.462354 0.134872 0.651074 O\n0.962354 0.365128 0.348926 O\n0.081084 0.502513 0.398766 O\n0.581084 0.997487 0.601234 O\n0.918916 0.002513 0.101234 O\n0.418916 0.497487 0.898766 O\n0.918916 0.497487 0.601234 O\n0.418916 0.002513 0.398766 O\n0.081084 0.997487 0.898766 O\n0.581084 0.502513 0.101234 O\n0.373360 0.167310 0.482083 O\n0.873360 0.332690 0.517917 O\n0.626640 0.667310 0.017917 O\n0.126640 0.832690 0.982083 O\n0.626640 0.832690 0.517917 O\n0.126640 0.667310 0.482083 O\n0.373360 0.332690 0.982083 O\n0.873360 0.167310 0.017917 O\n0.729707 0.437921 0.603592 O\n0.229707 0.062079 0.396408 O\n0.270293 0.937921 0.896408 O\n0.770293 0.562079 0.103592 O\n0.270293 0.562079 0.396408 O\n0.770293 0.937921 0.603592 O\n0.729707 0.062079 0.103592 O\n0.482211 0.882362 0.822594 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Cd",
"Si",
"O"
],
"chemical_system": "Cd-O-Rb-Si",
"density": 3.0600316200514674,
"density_atomic": 0.059853626923983994,
"volume": 2673.1880459509175,
"volume_molar": 10.06144668166611,
"formula_full": "Rb16 Cd8 Si40 O96",
"formula_reduced": "Rb2CdSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1186.93134307,
"energy_per_atom": -7.4183208941875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1120.97934307,
"band_gap": 3.7913,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011122,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.026000Z",
"spacegroup": 61
},
{
"id": "mp-707833",
"created_at": "2022-09-04T14:47:11.626192Z",
"structure_string": "H4 Ru24 C64 N4 O64\n1.0\n10.355049 0.000000 0.000000\n0.000000 15.484178 0.000000\n0.000000 2.418189 16.272299\nH Ru C N O\n4 24 64 4 64\ndirect\n0.300861 0.221285 0.640392 H\n0.199139 0.721285 0.140392 H\n0.699139 0.778715 0.359608 H\n0.800861 0.278715 0.859608 H\n0.300976 0.136844 0.574305 Ru\n0.199024 0.636844 0.074305 Ru\n0.699024 0.863156 0.425695 Ru\n0.800976 0.363156 0.925695 Ru\n0.473390 0.286104 0.505849 Ru\n0.026610 0.786104 0.005849 Ru\n0.526610 0.713896 0.494151 Ru\n0.973390 0.213896 0.994151 Ru\n0.228927 0.321084 0.588220 Ru\n0.271073 0.821084 0.088220 Ru\n0.771073 0.678916 0.411780 Ru\n0.728927 0.178916 0.911780 Ru\n0.330498 0.189200 0.389759 Ru\n0.169502 0.689200 0.889759 Ru\n0.669502 0.810800 0.610241 Ru\n0.830498 0.310800 0.110241 Ru\n0.088613 0.220661 0.479022 Ru\n0.411387 0.720661 0.979022 Ru\n0.911387 0.779339 0.520978 Ru\n0.588613 0.279339 0.020978 Ru\n0.271869 0.364368 0.405499 Ru\n0.228131 0.864368 0.905499 Ru\n0.728131 0.635632 0.594501 Ru\n0.771869 0.135632 0.094501 Ru\n0.282311 0.251226 0.489538 C\n0.217689 0.751226 0.989538 C\n0.717689 0.748774 0.510462 C\n0.782311 0.248774 0.010462 C\n0.191615 0.069886 0.656846 C\n0.308385 0.569886 0.156846 C\n0.808385 0.930114 0.343154 C\n0.691615 0.430114 0.843154 C\n0.315750 0.038432 0.514379 C\n0.184250 0.538432 0.014379 C\n0.684250 0.961568 0.485621 C\n0.815750 0.461568 0.985621 C\n0.465769 0.113184 0.627339 C\n0.034231 0.613184 0.127339 C\n0.534231 0.886816 0.372661 C\n0.965769 0.386816 0.872661 C\n0.624273 0.249789 0.456969 C\n0.875727 0.749789 0.956969 C\n0.375727 0.750211 0.543031 C\n0.124273 0.250211 0.043031 C\n0.580307 0.324033 0.587452 C\n0.919693 0.824033 0.087452 C\n0.419693 0.675967 0.412548 C\n0.080307 0.175967 0.912548 C\n0.460627 0.402620 0.430054 C\n0.039373 0.902620 0.930054 C\n0.539373 0.597380 0.569946 C\n0.960627 0.097380 0.069946 C\n0.077759 0.309309 0.657205 C\n0.422241 0.809309 0.157205 C\n0.922241 0.690691 0.342795 C\n0.577759 0.190691 0.842795 C\n0.182262 0.439135 0.542130 C\n0.317738 0.939135 0.042130 C\n0.817738 0.560865 0.457870 C\n0.682262 0.060865 0.957870 C\n0.334739 0.364535 0.670133 C\n0.165261 0.864535 0.170133 C\n0.665261 0.635465 0.329867 C\n0.834739 0.135465 0.829867 C\n0.241473 0.131158 0.313180 C\n0.258527 0.631158 0.813180 C\n0.758527 0.868842 0.686820 C\n0.741473 0.368842 0.186820 C\n0.482923 0.142717 0.350781 C\n0.017077 0.642717 0.850781 C\n0.517077 0.857283 0.649219 C\n0.982923 0.357283 0.149219 C\n0.336666 0.303250 0.309103 C\n0.163334 0.803250 0.809103 C\n0.663334 0.696750 0.690897 C\n0.836666 0.196750 0.190897 C\n0.036911 0.120024 0.434229 C\n0.463089 0.620024 0.934229 C\n0.963089 0.879976 0.565771 C\n0.536911 0.379976 0.065771 C\n0.949362 0.198250 0.555371 C\n0.550638 0.698250 0.055371 C\n0.050638 0.801750 0.444629 C\n0.449362 0.301750 0.944629 C\n0.997849 0.304453 0.402172 C\n0.502151 0.804453 0.902172 C\n0.002151 0.695547 0.597828 C\n0.497849 0.195547 0.097828 C\n0.198598 0.459959 0.350190 N\n0.301402 0.959959 0.850190 N\n0.801402 0.540041 0.649810 N\n0.698598 0.040041 0.149810 N\n0.127550 0.032070 0.707410 O\n0.372450 0.532070 0.207410 O\n0.872450 0.967930 0.292590 O\n0.627550 0.467930 0.792590 O\n0.325644 0.970679 0.492102 O\n0.174356 0.470679 0.992102 O\n0.674356 0.029321 0.507898 O\n0.825644 0.529321 0.007898 O\n0.558978 0.091351 0.663648 O\n0.941022 0.591351 0.163648 O\n0.441022 0.908649 0.336352 O\n0.058978 0.408649 0.836352 O\n0.719793 0.230021 0.427336 O\n0.780207 0.730021 0.927336 O\n0.280207 0.769979 0.572664 O\n0.219793 0.269979 0.072664 O\n0.648082 0.345512 0.637060 O\n0.851918 0.845512 0.137060 O\n0.351918 0.654488 0.362940 O\n0.148082 0.154488 0.862940 O\n0.524520 0.465140 0.408561 O\n0.975480 0.965140 0.908561 O\n0.475480 0.534860 0.591439 O\n0.024520 0.034860 0.091439 O\n0.990002 0.304486 0.701203 O\n0.509998 0.804486 0.201203 O\n0.009998 0.695514 0.298797 O\n0.490002 0.195514 0.798797 O\n0.150882 0.512033 0.528187 O\n0.349118 0.012033 0.028187 O\n0.849118 0.487967 0.471813 O\n0.650882 0.987967 0.971813 O\n0.390955 0.388506 0.723131 O\n0.109045 0.888506 0.223131 O\n0.609045 0.611494 0.276869 O\n0.890955 0.111494 0.776869 O\n0.188134 0.098596 0.263608 O\n0.311866 0.598596 0.763608 O\n0.811866 0.901404 0.736392 O\n0.688134 0.401404 0.236392 O\n0.574012 0.112341 0.324646 O\n0.925988 0.612341 0.824646 O\n0.425988 0.887659 0.675354 O\n0.074012 0.387659 0.175354 O\n0.363709 0.326390 0.239436 O\n0.136291 0.826390 0.739436 O\n0.636291 0.673610 0.760564 O\n0.863709 0.173610 0.260564 O\n0.998168 0.056427 0.413385 O\n0.501832 0.556427 0.913385 O\n0.001832 0.943573 0.586615 O\n0.498168 0.443573 0.086615 O\n0.861233 0.181021 0.598097 O\n0.638767 0.681021 0.098097 O\n0.138767 0.818979 0.401903 O\n0.361233 0.318979 0.901903 O\n0.933158 0.348851 0.355872 O\n0.566842 0.848851 0.855872 O\n0.066842 0.651149 0.644128 O\n0.433158 0.151149 0.144128 O\n0.128949 0.516784 0.322408 O\n0.371051 0.016784 0.822408 O\n0.871051 0.483216 0.677592 O\n0.628949 0.983216 0.177592 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"H",
"Ru",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Ru",
"density": 2.722950379080998,
"density_atomic": 0.061324039325298785,
"volume": 2609.0910148835087,
"volume_molar": 9.82019584204984,
"formula_full": "H4 Ru24 C64 N4 O64",
"formula_reduced": "HRu6C16NO16",
"formula_anonymous": "ABC6D16E16",
"energy": -1311.11190604,
"energy_per_atom": -8.19444941275,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1265.69990604,
"band_gap": 2.0175,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.924000Z",
"spacegroup": 14
},
{
"id": "mp-1199716",
"created_at": "2022-09-04T14:46:38.856390Z",
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{
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{
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0.913594 O\n0.413594 0.106290 0.713830 O\n0.286170 0.913594 0.393710 O\n0.106290 0.713830 0.413594 O\n0.086406 0.893710 0.213830 O\n0.786170 0.586406 0.606290 O\n0.606290 0.786170 0.586406 O\n0.586406 0.606290 0.786170 O\n0.936907 0.528339 0.859874 O\n0.140126 0.436907 0.971661 O\n0.028339 0.640126 0.063093 O\n0.436907 0.971661 0.140126 O\n0.640126 0.063093 0.028339 O\n0.528339 0.859874 0.936907 O\n0.063093 0.028339 0.640126 O\n0.859874 0.936907 0.528339 O\n0.971661 0.140126 0.436907 O\n0.563093 0.471661 0.359874 O\n0.359874 0.563093 0.471661 O\n0.471661 0.359874 0.563093 O\n0.898218 0.340535 0.895347 O\n0.104653 0.398218 0.159465 O\n0.840535 0.604653 0.101782 O\n0.398218 0.159465 0.104653 O\n0.604653 0.101782 0.840535 O\n0.340535 0.895347 0.898218 O\n0.101782 0.840535 0.604653 O\n0.895347 0.898218 0.340535 O\n0.159465 0.104653 0.398218 O\n0.601782 0.659465 0.395347 O\n0.395347 0.601782 0.659465 O\n0.659465 0.395347 0.601782 O\n0.633123 0.238885 0.081966 O\n0.918034 0.133123 0.261115 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O\n0.607937 0.600780 0.981376 O\n",
"nsites": 160,
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"elements": [
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],
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"density_atomic": 0.07359068005272135,
"volume": 2174.1883603382093,
"volume_molar": 8.183292715443935,
"formula_full": "Cs8 Li12 B12 P24 Pb8 O96",
"formula_reduced": "Cs2Li3B3P6(PbO12)2",
"formula_anonymous": "A2B2C3D3E6F24",
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"updated_at": "2021-11-28T01:37:43.446000Z",
"spacegroup": 198
},
{
"id": "mp-1204132",
"created_at": "2022-09-04T14:46:30.766423Z",
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],
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"formula_full": "Zn12 H56 C40 O52",
"formula_reduced": "Zn3H14C10O13",
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"updated_at": "2021-11-28T01:37:34.908000Z",
"spacegroup": 14
},
{
"id": "mp-1101036",
"created_at": "2022-09-04T14:48:08.142689Z",
"structure_string": "Tl90 Sb10 Te60\n1.0\n7.793327 -0.032717 -4.432237\n-2.490477 7.385100 -4.432370\n1.218186 1.687365 92.629826\nTl Sb Te\n90 10 60\ndirect\n0.007142 0.513110 0.931508 Tl\n0.196771 0.991777 0.968397 Tl\n0.487373 0.692369 0.968429 Tl\n0.307871 0.801916 0.931493 Tl\n0.009481 0.511326 0.831416 Tl\n0.199015 0.992354 0.868643 Tl\n0.692434 0.196859 0.968424 Tl\n0.513012 0.307906 0.931496 Tl\n0.502239 0.502234 0.900436 Tl\n0.487502 0.694197 0.868655 Tl\n0.304653 0.802836 0.831410 Tl\n0.802005 0.007092 0.931508 Tl\n0.991815 0.487188 0.968405 Tl\n0.008417 0.512183 0.731470 Tl\n0.196784 0.990830 0.768501 Tl\n0.694212 0.199062 0.868655 Tl\n0.511244 0.304675 0.831414 Tl\n0.498455 0.498445 0.799688 Tl\n0.488330 0.694221 0.768505 Tl\n0.306155 0.802506 0.731458 Tl\n0.802830 0.009472 0.831416 Tl\n0.992293 0.487378 0.868642 Tl\n0.008902 0.511838 0.631454 Tl\n0.197672 0.991468 0.668570 Tl\n0.694236 0.196772 0.768508 Tl\n0.512068 0.306185 0.731459 Tl\n0.500730 0.500731 0.700156 Tl\n0.488099 0.694227 0.668569 Tl\n0.305520 0.802666 0.631435 Tl\n0.802538 0.008385 0.731469 Tl\n0.990800 0.488238 0.768501 Tl\n0.008844 0.511953 0.531474 Tl\n0.197291 0.991296 0.568534 Tl\n0.694268 0.197695 0.668577 Tl\n0.511691 0.305571 0.631441 Tl\n0.499553 0.499557 0.599917 Tl\n0.488156 0.694097 0.568537 Tl\n0.305843 0.802690 0.531454 Tl\n0.802683 0.008792 0.631447 Tl\n0.991365 0.488036 0.668567 Tl\n0.008635 0.511964 0.431433 Tl\n0.197317 0.991208 0.468553 Tl\n0.694158 0.197310 0.568546 Tl\n0.511844 0.305903 0.531463 Tl\n0.500447 0.500443 0.500083 Tl\n0.488309 0.694429 0.468559 Tl\n0.305732 0.802305 0.431423 Tl\n0.802709 0.008704 0.531466 Tl\n0.991156 0.488047 0.568526 Tl\n0.009200 0.511762 0.331499 Tl\n0.197462 0.991615 0.368531 Tl\n0.694480 0.197334 0.468565 Tl\n0.511901 0.305773 0.431431 Tl\n0.499270 0.499269 0.399844 Tl\n0.487932 0.693815 0.368541 Tl\n0.305764 0.803228 0.331492 Tl\n0.802328 0.008532 0.431430 Tl\n0.991098 0.488162 0.468546 Tl\n0.007707 0.512622 0.231358 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Sb\n0.508551 0.508590 0.001727 Sb\n0.002291 0.002288 0.800454 Sb\n0.998765 0.998782 0.699752 Sb\n0.000700 0.000701 0.600139 Sb\n0.001235 0.001218 0.400248 Sb\n0.997709 0.997712 0.299546 Sb\n0.999300 0.999298 0.499861 Sb\n0.004387 0.004377 0.200892 Sb\n0.491449 0.491410 0.098273 Sb\n0.246394 0.246287 0.949285 Te\n0.148568 0.318858 0.899905 Te\n0.318831 0.850599 0.899912 Te\n0.230693 0.230599 0.846116 Te\n0.752292 0.752342 0.950443 Te\n0.149200 0.320173 0.800043 Te\n0.680107 0.148508 0.899884 Te\n0.320302 0.851284 0.800055 Te\n0.850533 0.680234 0.899899 Te\n0.236331 0.236156 0.747231 Te\n0.770342 0.770408 0.854083 Te\n0.148666 0.319461 0.699985 Te\n0.680093 0.149155 0.800026 Te\n0.319574 0.851131 0.699997 Te\n0.851250 0.680235 0.800038 Te\n0.233396 0.233231 0.646649 Te\n0.763078 0.763283 0.752655 Te\n0.148894 0.319830 0.600011 Te\n0.680287 0.148648 0.699970 Te\n0.319827 0.851182 0.600011 Te\n0.851021 0.680323 0.699977 Te\n0.235157 0.235069 0.547015 Te\n0.766871 0.766998 0.653392 Te\n0.148862 0.319751 0.499995 Te\n0.680294 0.148906 0.600008 Te\n0.319706 0.851094 0.499992 Te\n0.851139 0.680249 0.600005 Te\n0.233129 0.233002 0.446608 Te\n0.764843 0.764931 0.552985 Te\n0.148979 0.319677 0.400023 Te\n0.680173 0.148818 0.499989 Te\n0.319713 0.851352 0.400030 Te\n0.851106 0.680170 0.499989 Te\n0.236922 0.236717 0.347345 Te\n0.766604 0.766769 0.453351 Te\n0.148750 0.319765 0.299962 Te\n0.680426 0.148869 0.400003 Te\n0.319907 0.850845 0.299974 Te\n0.851334 0.680539 0.400015 Te\n0.229659 0.229592 0.245917 Te\n0.763669 0.763844 0.352769 Te\n0.149467 0.319766 0.200101 Te\n0.679698 0.148716 0.299945 Te\n0.319893 0.851492 0.200116 Te\n0.850800 0.679827 0.299957 Te\n0.247708 0.247658 0.149557 Te\n0.769307 0.769401 0.253884 Te\n0.178619 0.349081 0.099686 Te\n0.681169 0.149401 0.200088 Te\n0.349477 0.818513 0.099749 Te\n0.851432 0.681141 0.200095 Te\n0.273697 0.273632 0.054752 Te\n0.753606 0.753713 0.150715 Te\n0.181282 0.351793 0.000222 Te\n0.647975 0.178753 0.099720 Te\n0.352025 0.821247 0.000280 Te\n0.818718 0.648207 0.099778 Te\n0.726302 0.726368 0.045248 Te\n0.650523 0.181487 0.000251 Te\n0.821381 0.650919 0.000314 Te\n",
"nsites": 160,
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"elements": [
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],
"chemical_system": "Sb-Te-Tl",
"density": 8.322443048216527,
"density_atomic": 0.029408094607123295,
"volume": 5440.6789061826685,
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"formula_full": "Tl90 Sb10 Te60",
"formula_reduced": "Tl9SbTe6",
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"updated_at": "2021-11-28T01:38:25.561000Z",
"spacegroup": 85
},
{
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Li\n0.705321 0.786280 0.521850 Li\n0.706198 0.046659 0.357722 Li\n0.696039 0.457379 0.153648 Li\n0.700365 0.044709 0.162106 Li\n0.705321 0.213720 0.021850 Li\n0.893002 0.788073 0.937495 Li\n0.895807 0.014592 0.798877 Li\n0.913723 0.274613 0.671550 Li\n0.906135 0.515147 0.550833 Li\n0.893002 0.211927 0.437495 Li\n0.895807 0.985408 0.298877 Li\n0.913723 0.725387 0.171550 Li\n0.906135 0.484853 0.050833 Li\n0.100559 0.539294 0.698453 Mn\n0.100559 0.460706 0.198453 Mn\n0.297635 0.519904 0.597661 Mn\n0.297635 0.480096 0.097661 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.702365 0.519904 0.902339 Mn\n0.702365 0.480096 0.402339 Mn\n0.899441 0.539294 0.801547 Mn\n0.899441 0.460706 0.301547 Mn\n0.100561 0.800384 0.833489 P\n0.099186 0.244748 0.568866 P\n0.100561 0.199616 0.333489 P\n0.099186 0.755252 0.068866 P\n0.293165 0.256730 0.954010 P\n0.304495 0.280459 0.739739 P\n0.293165 0.743270 0.454010 P\n0.304495 0.719541 0.239739 P\n0.505229 0.793704 0.874004 P\n0.494771 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{
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0.597193 Cl\n0.670223 0.921296 0.571477 Cl\n0.720609 0.187031 0.097193 Cl\n0.578704 0.170223 0.928523 Cl\n0.901065 0.404439 0.038423 Cl\n0.404439 0.038423 0.901065 Cl\n0.571477 0.329777 0.078704 Cl\n0.329777 0.921296 0.428523 Cl\n0.281462 0.416256 0.578608 Cl\n0.718538 0.583744 0.578608 Cl\n0.576298 0.818328 0.772707 Cl\n0.538423 0.904439 0.401065 Cl\n0.921296 0.428523 0.329777 Cl\n0.670223 0.078704 0.428523 Cl\n0.423054 0.423054 0.423054 Cl\n0.076298 0.727293 0.681672 Cl\n0.921392 0.083744 0.781462 Cl\n0.583744 0.421392 0.281462 Cl\n0.818328 0.772707 0.576298 Cl\n0.312969 0.220609 0.402807 Cl\n0.595561 0.961577 0.901065 Cl\n0.961577 0.098935 0.404439 Cl\n0.181672 0.227293 0.576298 Cl\n0.083744 0.218538 0.078608 Cl\n0.097193 0.720609 0.187031 Cl\n0.772707 0.576298 0.818328 Cl\n0.928523 0.421296 0.829777 Cl\n0.220609 0.402807 0.312969 Cl\n0.181672 0.772707 0.423702 Cl\n0.272707 0.681672 0.923702 Cl\n0.170223 0.928523 0.578704 Cl\n0.681672 0.923702 0.272707 Cl\n0.571477 0.670223 0.921296 Cl\n0.829777 0.928523 0.421296 Cl\n0.095561 0.598935 0.538423 Cl\n0.423054 0.576946 0.576946 Cl\n0.416256 0.578608 0.281462 Cl\n0.902807 0.279391 0.187031 Cl\n0.038423 0.901065 0.404439 Cl\n0.421392 0.281462 0.583744 Cl\n0.597193 0.687031 0.220609 Cl\n0.916256 0.781462 0.078608 Cl\n0.720609 0.812969 0.902807 Cl\n0.901065 0.595561 0.961577 Cl\n0.078608 0.916256 0.781462 Cl\n0.227293 0.423702 0.818328 Cl\n0.779391 0.402807 0.687031 Cl\n0.461577 0.095561 0.401065 Cl\n0.779391 0.597193 0.312969 Cl\n0.421296 0.170223 0.071477 Cl\n0.923702 0.727293 0.318328 Cl\n0.076946 0.076946 0.923054 Cl\n0.923054 0.923054 0.923054 Cl\n0.923702 0.272707 0.681672 Cl\n0.423702 0.818328 0.227293 Cl\n0.961577 0.901065 0.595561 Cl\n0.928523 0.578704 0.170223 Cl\n0.902807 0.720609 0.812969 Cl\n0.812969 0.902807 0.720609 Cl\n0.272707 0.318328 0.076298 Cl\n0.423702 0.181672 0.772707 Cl\n0.076298 0.272707 0.318328 Cl\n0.076946 0.923054 0.076946 Cl\n0.461577 0.904439 0.598935 Cl\n0.921296 0.571477 0.670223 Cl\n0.583744 0.578608 0.718538 Cl\n0.421296 0.829777 0.928523 Cl\n0.578608 0.718538 0.583744 Cl\n0.220609 0.597193 0.687031 Cl\n0.098935 0.595561 0.038423 Cl\n0.428523 0.670223 0.078704 Cl\n0.097193 0.279391 0.812969 Cl\n0.916256 0.218538 0.921392 Cl\n0.421392 0.718538 0.416256 Cl\n0.071477 0.421296 0.170223 Cl\n0.578704 0.829777 0.071477 Cl\n0.404439 0.961577 0.098935 Cl\n0.681672 0.076298 0.727293 Cl\n0.078704 0.571477 0.329777 Cl\n0.598935 0.461577 0.904439 Cl\n0.687031 0.779391 0.402807 Cl\n0.904439 0.401065 0.538423 Cl\n0.402807 0.312969 0.220609 Cl\n0.312969 0.779391 0.597193 Cl\n0.078704 0.428523 0.670223 Cl\n0.578608 0.281462 0.416256 Cl\n0.078608 0.083744 0.218538 Cl\n0.818328 0.227293 0.423702 Cl\n0.921392 0.916256 0.218538 Cl\n0.187031 0.902807 0.279391 Cl\n0.218538 0.078608 0.083744 Cl\n0.727293 0.318328 0.923702 Cl\n0.727293 0.681672 0.076298 Cl\n0.071477 0.578704 0.829777 Cl\n0.772707 0.423702 0.181672 Cl\n0.576298 0.181672 0.227293 Cl\n0.812969 0.097193 0.279391 Cl\n0.597193 0.312969 0.779391 Cl\n0.402807 0.687031 0.779391 Cl\n0.083744 0.781462 0.921392 Cl\n0.416256 0.421392 0.718538 Cl\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Se",
"Cl"
],
"chemical_system": "Cl-Se",
"density": 2.4124475468818805,
"density_atomic": 0.032902946724358124,
"volume": 4862.786343739591,
"volume_molar": 18.302739904878475,
"formula_full": "Se32 Cl128",
"formula_reduced": "SeCl4",
"formula_anonymous": "AB4",
"energy": -479.82728102,
"energy_per_atom": -2.9989205063749997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.23528102,
"band_gap": 2.8566,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0056229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.878000Z",
"spacegroup": 218
}
]
}