HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=95",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=93",
"results": [
{
"id": "mp-1199662",
"created_at": "2022-09-04T14:45:38.457602Z",
"structure_string": "Cs16 Tl8 Br40\n1.0\n13.997382 0.000000 0.000000\n0.000000 8.166222 0.000000\n0.000000 0.000000 24.134354\nCs Tl Br\n16 8 40\ndirect\n0.109826 0.250000 0.532969 Cs\n0.609826 0.250000 0.967031 Cs\n0.890174 0.750000 0.467031 Cs\n0.390174 0.750000 0.032969 Cs\n0.127597 0.250000 0.101414 Cs\n0.627597 0.250000 0.398586 Cs\n0.872403 0.750000 0.898586 Cs\n0.372403 0.750000 0.601414 Cs\n0.265801 0.250000 0.306885 Cs\n0.765801 0.250000 0.193115 Cs\n0.734199 0.750000 0.693115 Cs\n0.234199 0.750000 0.806885 Cs\n0.529356 0.750000 0.227256 Cs\n0.029356 0.750000 0.272744 Cs\n0.470644 0.250000 0.772744 Cs\n0.970644 0.250000 0.727256 Cs\n0.944281 0.250000 0.359400 Tl\n0.444281 0.250000 0.140600 Tl\n0.055719 0.750000 0.640600 Tl\n0.555719 0.750000 0.859400 Tl\n0.099848 0.250000 0.909132 Tl\n0.599848 0.250000 0.590868 Tl\n0.900152 0.750000 0.090868 Tl\n0.400152 0.750000 0.409132 Tl\n0.364005 0.250000 0.034716 Br\n0.864005 0.250000 0.465284 Br\n0.635995 0.750000 0.965284 Br\n0.135995 0.750000 0.534716 Br\n0.524215 0.250000 0.253181 Br\n0.024215 0.250000 0.246819 Br\n0.475785 0.750000 0.746819 Br\n0.975785 0.750000 0.753181 Br\n0.315137 0.006168 0.173607 Br\n0.815137 0.493832 0.326393 Br\n0.684863 0.506168 0.826393 Br\n0.184863 0.993832 0.673607 Br\n0.684863 0.993832 0.826393 Br\n0.184863 0.506168 0.673607 Br\n0.315137 0.493832 0.173607 Br\n0.815137 0.006168 0.326393 Br\n0.576549 0.487479 0.110249 Br\n0.076549 0.012521 0.389751 Br\n0.423451 0.987479 0.889751 Br\n0.923451 0.512521 0.610249 Br\n0.423451 0.512521 0.889751 Br\n0.923451 0.987479 0.610249 Br\n0.576549 0.012521 0.110249 Br\n0.076549 0.487479 0.389751 Br\n0.132849 0.523643 0.961485 Br\n0.632849 0.976357 0.538515 Br\n0.867151 0.023643 0.038515 Br\n0.367151 0.476357 0.461485 Br\n0.867151 0.476357 0.038515 Br\n0.367151 0.023643 0.461485 Br\n0.132849 0.976357 0.961485 Br\n0.632849 0.523643 0.538515 Br\n0.916567 0.250000 0.883472 Br\n0.416567 0.250000 0.616528 Br\n0.083433 0.750000 0.116528 Br\n0.583433 0.750000 0.383472 Br\n0.190576 0.250000 0.813923 Br\n0.690576 0.250000 0.686077 Br\n0.809424 0.750000 0.186077 Br\n0.309424 0.750000 0.313923 Br\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Cs",
"Tl",
"Br"
],
"chemical_system": "Br-Cs-Tl",
"density": 4.18805109535332,
"density_atomic": 0.023199375707384052,
"volume": 2758.6949238306293,
"volume_molar": 25.958201789383637,
"formula_full": "Cs16 Tl8 Br40",
"formula_reduced": "Cs2TlBr5",
"formula_anonymous": "AB2C5",
"energy": -196.90028834,
"energy_per_atom": -3.0765670053125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.54028834,
"band_gap": 1.3369,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.040717,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.948000Z",
"spacegroup": 62
},
{
"id": "mp-1173639",
"created_at": "2022-09-04T14:42:21.017474Z",
"structure_string": "Nb16 Bi47 O111\n1.0\n12.667126 -0.524126 -4.745817\n-1.560570 12.581551 -4.745817\n0.048776 0.052952 17.356358\nNb Bi O\n16 47 111\ndirect\n0.622302 0.297366 0.586612 Nb\n0.205644 0.874914 0.727678 Nb\n0.466667 0.783623 0.888467 Nb\n0.592500 0.569137 0.166395 Nb\n0.889819 0.589863 0.119117 Nb\n0.892250 0.801171 0.674627 Nb\n0.198829 0.107750 0.325373 Nb\n0.120403 0.501236 0.270414 Nb\n0.125086 0.794356 0.272322 Nb\n0.216377 0.533333 0.111533 Nb\n0.733550 0.041173 0.470183 Nb\n0.702635 0.377698 0.413388 Nb\n0.958827 0.266450 0.529817 Nb\n0.430863 0.407500 0.833605 Nb\n0.410137 0.110181 0.880883 Nb\n0.498764 0.879597 0.729586 Nb\n0.509431 0.106529 0.320810 Bi\n0.978097 0.580500 0.554373 Bi\n0.973602 0.957682 0.567624 Bi\n0.762173 0.390363 0.847327 Bi\n0.062064 0.704633 0.431495 Bi\n0.689231 0.009142 0.994309 Bi\n0.360382 0.339335 0.036648 Bi\n0.426946 0.487984 0.301479 Bi\n0.539695 0.793778 0.316465 Bi\n0.749816 0.778746 0.845141 Bi\n0.788905 0.044444 0.815493 Bi\n0.876638 0.902428 0.128781 Bi\n0.955556 0.211095 0.184507 Bi\n0.742802 0.662190 0.408195 Bi\n0.326150 0.035125 0.051016 Bi\n0.110364 0.388793 0.425061 Bi\n0.042318 0.026398 0.432376 Bi\n0.660665 0.639618 0.963352 Bi\n0.649639 0.350361 0.000000 Bi\n0.036635 0.963365 0.000000 Bi\n0.190185 0.176487 0.717249 Bi\n0.206222 0.460305 0.683536 Bi\n0.847359 0.486642 0.260484 Bi\n0.823513 0.809815 0.282751 Bi\n0.403720 0.596280 0.000000 Bi\n0.337810 0.257198 0.591805 Bi\n0.279702 0.645555 0.587860 Bi\n0.295367 0.937936 0.568505 Bi\n0.152673 0.776460 0.843211 Bi\n0.097572 0.123362 0.871219 Bi\n0.223540 0.847327 0.156789 Bi\n0.221254 0.250184 0.154859 Bi\n0.545258 0.907468 0.112876 Bi\n0.609637 0.237827 0.152673 Bi\n0.376468 0.368418 0.436570 Bi\n0.419500 0.021903 0.445627 Bi\n0.767088 0.110160 0.288992 Bi\n0.513358 0.152641 0.739516 Bi\n0.512016 0.573054 0.698521 Bi\n0.889840 0.232912 0.711008 Bi\n0.893470 0.490569 0.679190 Bi\n0.092532 0.454742 0.887124 Bi\n0.964875 0.673850 0.948984 Bi\n0.990858 0.310769 0.005691 Bi\n0.354445 0.720298 0.412140 Bi\n0.631582 0.623532 0.563430 Bi\n0.611207 0.889636 0.574939 Bi\n0.384489 0.539066 0.842784 O\n0.534202 0.412951 0.120330 O\n0.695205 0.536922 0.273234 O\n0.555334 0.866892 0.848490 O\n0.496103 0.033928 0.811810 O\n0.464037 0.226207 0.532514 O\n0.463078 0.304795 0.726766 O\n0.660638 0.229384 0.328039 O\n0.587049 0.465798 0.879670 O\n0.773793 0.535963 0.467486 O\n0.561397 0.672996 0.843503 O\n0.490848 0.238197 0.867456 O\n0.457826 0.727880 0.672201 O\n0.470876 0.938757 0.626993 O\n0.883115 0.959603 0.426339 O\n0.800046 0.377030 0.339538 O\n0.622970 0.199954 0.660462 O\n0.584070 0.421274 0.644479 O\n0.581432 0.579296 0.057195 O\n0.888826 0.382578 0.512702 O\n0.658212 0.341788 0.500000 O\n0.617422 0.111174 0.487298 O\n0.637927 0.896469 0.727474 O\n0.818640 0.713271 0.139869 O\n0.761803 0.509152 0.132544 O\n0.069898 0.213551 0.787318 O\n0.979702 0.552358 0.824288 O\n0.153351 0.929460 0.938526 O\n0.147168 0.262127 0.997480 O\n0.159890 0.638137 0.965110 O\n0.770616 0.339362 0.671961 O\n0.060549 0.116173 0.240306 O\n0.743006 0.788201 0.590926 O\n0.813682 0.038284 0.582758 O\n0.136671 0.515988 0.565907 O\n0.090029 0.909971 0.500000 O\n0.023828 0.683644 0.155215 O\n0.966072 0.503897 0.188190 O\n0.961716 0.186318 0.417242 O\n0.864499 0.685286 0.699337 O\n0.883827 0.939451 0.759694 O\n0.013258 0.858154 0.306281 O\n0.061243 0.529124 0.373007 O\n0.826984 0.173016 0.500000 O\n0.011827 0.203121 0.083052 O\n0.070540 0.846649 0.061474 O\n0.072450 0.486219 0.010755 O\n0.155602 0.941081 0.258580 O\n0.103531 0.362073 0.272526 O\n0.114555 0.673128 0.319278 O\n0.243700 0.074609 0.433005 O\n0.264430 0.474747 0.467429 O\n0.264373 0.735627 0.500000 O\n0.058919 0.844398 0.741420 O\n0.975699 0.342209 0.672722 O\n0.040397 0.116885 0.573661 O\n0.335979 0.110352 0.663230 O\n0.337595 0.433467 0.640538 O\n0.256163 0.655740 0.214171 O\n0.133108 0.444666 0.151510 O\n0.314714 0.135501 0.300663 O\n0.211799 0.256994 0.409074 O\n0.261461 0.844760 0.374688 O\n0.272120 0.542174 0.327799 O\n0.114383 0.316439 0.575209 O\n0.199990 0.069482 0.103331 O\n0.212085 0.663888 0.060921 O\n0.327004 0.438603 0.156497 O\n0.155240 0.738539 0.625312 O\n0.141846 0.986742 0.693719 O\n0.476328 0.523672 0.500000 O\n0.484012 0.863329 0.434093 O\n0.273913 0.339878 0.748337 O\n0.344260 0.743837 0.785829 O\n0.316356 0.976172 0.844785 O\n0.353439 0.216453 0.109794 O\n0.361863 0.840110 0.034890 O\n0.273048 0.477827 0.011660 O\n0.336112 0.787915 0.939079 O\n0.286729 0.181360 0.860131 O\n0.351416 0.345295 0.299220 O\n0.447642 0.020298 0.175712 O\n0.460934 0.615511 0.157216 O\n0.566533 0.662405 0.359462 O\n0.326872 0.885445 0.680722 O\n0.525253 0.735570 0.532571 O\n0.657791 0.024301 0.327278 O\n0.578726 0.415930 0.355521 O\n0.420704 0.418568 0.942805 O\n0.513781 0.927550 0.989245 O\n0.472756 0.154234 0.002064 O\n0.522173 0.726952 0.988340 O\n0.712563 0.212500 0.743033 O\n0.654705 0.648584 0.700780 O\n0.759179 0.303143 0.930614 O\n0.783547 0.646561 0.890206 O\n0.796879 0.988173 0.916948 O\n0.647471 0.076446 0.150417 O\n0.660122 0.726087 0.251663 O\n0.683561 0.885617 0.424791 O\n0.923555 0.352529 0.849583 O\n0.696857 0.240821 0.069386 O\n0.737873 0.852832 0.002520 O\n0.947368 0.151243 0.888063 O\n0.930518 0.800010 0.896669 O\n0.845766 0.527244 0.997936 O\n0.787500 0.287437 0.256967 O\n0.786449 0.930102 0.212682 O\n0.889648 0.664021 0.336770 O\n0.925391 0.756300 0.566995 O\n0.848757 0.052632 0.111937 O\n",
"nsites": 174,
"nelements": 3,
"elements": [
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Nb-O",
"density": 7.876416968546771,
"density_atomic": 0.06307703118854582,
"volume": 2758.531857339486,
"volume_molar": 9.547279963127947,
"formula_full": "Nb16 Bi47 O111",
"formula_reduced": "Nb16Bi47O111",
"formula_anonymous": "A16B47C111",
"energy": -1174.42897495,
"energy_per_atom": -6.749591810057472,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1156.55797495,
"band_gap": 0.0010000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.0015923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.398000Z",
"spacegroup": 5
},
{
"id": "mp-608080",
"created_at": "2022-09-04T14:39:06.676722Z",
"structure_string": "Al12 P16 O64\n1.0\n6.583773 -11.403429 0.000000\n6.583773 11.403429 0.000000\n0.000000 0.000000 18.370379\nAl P O\n12 16 64\ndirect\n0.145009 0.670167 0.490449 Al\n0.525158 0.854991 0.490449 Al\n0.474842 0.145009 0.509551 Al\n0.525158 0.670167 0.990449 Al\n0.670167 0.525158 0.509551 Al\n0.329833 0.474842 0.490449 Al\n0.145009 0.474842 0.990449 Al\n0.670167 0.145009 0.009551 Al\n0.329833 0.854991 0.990449 Al\n0.854991 0.525158 0.009551 Al\n0.854991 0.329833 0.509551 Al\n0.474842 0.329833 0.009551 Al\n0.572089 0.906007 0.926009 P\n0.093993 0.666082 0.926009 P\n0.666082 0.572089 0.073991 P\n0.666667 0.333333 0.404108 P\n0.333333 0.666667 0.595892 P\n0.572089 0.666082 0.426009 P\n0.666667 0.333333 0.904108 P\n0.093993 0.427911 0.426009 P\n0.333333 0.666667 0.095892 P\n0.666082 0.093993 0.573991 P\n0.333918 0.427911 0.926009 P\n0.427911 0.333918 0.573991 P\n0.906007 0.333918 0.073991 P\n0.333918 0.906007 0.426009 P\n0.427911 0.093993 0.073991 P\n0.906007 0.572089 0.573991 P\n0.322798 0.771581 0.066958 O\n0.805262 0.210038 0.054890 O\n0.381870 0.334484 0.650571 O\n0.666667 0.333333 0.821077 O\n0.577449 0.438538 0.068459 O\n0.047387 0.381870 0.349429 O\n0.448782 0.677202 0.066958 O\n0.995383 0.362427 0.482823 O\n0.422551 0.561462 0.931541 O\n0.861089 0.438538 0.568459 O\n0.334484 0.381870 0.849429 O\n0.577449 0.138911 0.568459 O\n0.618130 0.665516 0.349429 O\n0.789962 0.595223 0.054890 O\n0.362427 0.367044 0.517177 O\n0.861089 0.422551 0.068459 O\n0.138911 0.561462 0.431541 O\n0.637573 0.004617 0.982823 O\n0.637573 0.632956 0.482823 O\n0.561462 0.138911 0.068459 O\n0.322798 0.551218 0.566958 O\n0.438538 0.577449 0.431541 O\n0.210038 0.404777 0.945110 O\n0.771581 0.322798 0.433042 O\n0.995383 0.632956 0.982823 O\n0.422551 0.861089 0.431541 O\n0.438538 0.861089 0.931541 O\n0.210038 0.805262 0.445110 O\n0.789962 0.194738 0.554890 O\n0.004617 0.637573 0.517177 O\n0.194738 0.404777 0.445110 O\n0.367044 0.362427 0.982823 O\n0.362427 0.995383 0.017177 O\n0.632956 0.637573 0.017177 O\n0.194738 0.789962 0.945110 O\n0.404777 0.194738 0.054890 O\n0.561462 0.422551 0.568459 O\n0.677202 0.448782 0.433042 O\n0.333333 0.666667 0.678923 O\n0.448782 0.771581 0.566958 O\n0.595223 0.789962 0.445110 O\n0.666667 0.333333 0.321077 O\n0.551218 0.228419 0.433042 O\n0.677202 0.228419 0.933042 O\n0.333333 0.666667 0.178923 O\n0.665516 0.047387 0.650571 O\n0.381870 0.047387 0.150571 O\n0.228419 0.677202 0.566958 O\n0.551218 0.322798 0.933042 O\n0.404777 0.210038 0.554890 O\n0.228419 0.551218 0.066958 O\n0.805262 0.595223 0.554890 O\n0.632956 0.995383 0.517177 O\n0.138911 0.577449 0.931541 O\n0.665516 0.618130 0.150571 O\n0.595223 0.805262 0.945110 O\n0.771581 0.448782 0.933042 O\n0.047387 0.665516 0.849429 O\n0.618130 0.952613 0.849429 O\n0.952613 0.618130 0.650571 O\n0.004617 0.367044 0.017177 O\n0.334484 0.952613 0.349429 O\n0.367044 0.004617 0.482823 O\n0.952613 0.334484 0.150571 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.1096639298927837,
"density_atomic": 0.033352577645266175,
"volume": 2758.4074903745204,
"volume_molar": 18.05599802225403,
"formula_full": "Al12 P16 O64",
"formula_reduced": "Al3(PO4)4",
"formula_anonymous": "A3B4C16",
"energy": -691.27070585,
"energy_per_atom": -7.513812020108696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -647.30270585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.002056,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.787000Z",
"spacegroup": 165
},
{
"id": "mp-1199546",
"created_at": "2022-09-04T14:41:06.649331Z",
"structure_string": "Sr20 Sb32 H12 Se14 O60\n1.0\n11.526489 0.000000 0.000000\n0.000000 18.930236 0.000000\n-7.348308 0.000000 12.637449\nSr Sb H Se O\n20 32 12 14 60\ndirect\n0.184896 0.266202 0.340391 Sr\n0.184896 0.233798 0.840391 Sr\n0.815104 0.733798 0.659609 Sr\n0.815104 0.766202 0.159609 Sr\n0.548571 0.157191 0.452551 Sr\n0.548571 0.342809 0.952551 Sr\n0.451429 0.842809 0.547449 Sr\n0.451429 0.657191 0.047449 Sr\n0.739964 0.275073 0.723453 Sr\n0.739964 0.224927 0.223453 Sr\n0.260036 0.724927 0.276547 Sr\n0.260036 0.775073 0.776547 Sr\n0.350123 0.255775 0.170395 Sr\n0.350123 0.244225 0.670395 Sr\n0.649877 0.744225 0.829605 Sr\n0.649877 0.755775 0.329605 Sr\n0.906780 0.273155 0.553481 Sr\n0.906780 0.226845 0.053481 Sr\n0.093220 0.726845 0.446519 Sr\n0.093220 0.773155 0.946519 Sr\n0.251870 0.408571 0.983000 Sb\n0.251870 0.091429 0.483000 Sb\n0.748130 0.591429 0.017000 Sb\n0.748130 0.908571 0.517000 Sb\n0.208515 0.400204 0.720049 Sb\n0.208515 0.099796 0.220049 Sb\n0.791485 0.599796 0.279951 Sb\n0.791485 0.900204 0.779951 Sb\n0.498356 0.410703 0.678826 Sb\n0.498356 0.089297 0.178826 Sb\n0.501644 0.589297 0.321174 Sb\n0.501644 0.910703 0.821174 Sb\n0.859407 0.403297 0.929790 Sb\n0.859407 0.096703 0.429790 Sb\n0.140593 0.596703 0.070210 Sb\n0.140593 0.903297 0.570210 Sb\n0.111388 0.612174 0.808250 Sb\n0.111388 0.887826 0.308250 Sb\n0.888612 0.387826 0.191750 Sb\n0.888612 0.112174 0.691750 Sb\n0.584019 0.410080 0.213557 Sb\n0.584019 0.089920 0.713557 Sb\n0.415981 0.589920 0.786443 Sb\n0.415981 0.910080 0.286443 Sb\n0.544452 0.342305 0.426768 Sb\n0.544452 0.157695 0.926768 Sb\n0.455548 0.657695 0.573232 Sb\n0.455548 0.842305 0.073232 Sb\n0.755377 0.513022 0.646577 Sb\n0.755377 0.986978 0.146577 Sb\n0.244623 0.486978 0.353423 Sb\n0.244623 0.013022 0.853423 Sb\n0.073659 0.308658 0.959738 H\n0.073659 0.191342 0.459738 H\n0.926341 0.691342 0.040262 H\n0.926341 0.808658 0.540262 H\n0.134847 0.563071 0.506913 H\n0.134847 0.936929 0.006913 H\n0.865153 0.436929 0.493087 H\n0.865153 0.063071 0.993087 H\n0.041771 0.589872 0.548770 H\n0.041771 0.910128 0.048770 H\n0.958229 0.410128 0.451230 H\n0.958229 0.089872 0.951230 H\n0.827495 0.586330 0.532151 Se\n0.827495 0.913670 0.032151 Se\n0.172505 0.413670 0.467849 Se\n0.172505 0.086330 0.967849 Se\n0.930306 0.412184 0.729679 Se\n0.930306 0.087816 0.229679 Se\n0.069694 0.587816 0.270321 Se\n0.069694 0.912184 0.770321 Se\n0.837439 0.596101 0.809626 Se\n0.837439 0.903899 0.309626 Se\n0.162561 0.403899 0.190374 Se\n0.162561 0.096101 0.690374 Se\n0.500000 0.500000 0.000000 Se\n0.500000 0.000000 0.500000 Se\n0.419728 0.361554 0.096773 O\n0.419728 0.138446 0.596773 O\n0.580272 0.638446 0.903227 O\n0.580272 0.861554 0.403227 O\n0.279465 0.364866 0.871153 O\n0.279465 0.135134 0.371153 O\n0.720535 0.635134 0.128847 O\n0.720535 0.864866 0.628847 O\n0.398363 0.374777 0.750438 O\n0.398363 0.125223 0.250438 O\n0.601637 0.625223 0.249562 O\n0.601637 0.874777 0.749562 O\n0.668824 0.381754 0.815399 O\n0.668824 0.118246 0.315399 O\n0.331176 0.618246 0.184601 O\n0.331176 0.881754 0.684601 O\n0.799338 0.372680 0.034231 O\n0.799338 0.127320 0.534231 O\n0.200662 0.627320 0.965769 O\n0.200662 0.872680 0.465769 O\n0.301143 0.643847 0.827242 O\n0.301143 0.856153 0.327242 O\n0.698857 0.356153 0.172758 O\n0.698857 0.143847 0.672758 O\n0.059167 0.711346 0.777131 O\n0.059167 0.788654 0.277131 O\n0.940833 0.288654 0.222869 O\n0.940833 0.211346 0.722869 O\n0.911593 0.305747 0.921306 O\n0.911593 0.194253 0.421306 O\n0.088407 0.694253 0.078694 O\n0.088407 0.805747 0.578694 O\n0.497827 0.318356 0.621962 O\n0.497827 0.181644 0.121962 O\n0.502173 0.681644 0.378038 O\n0.502173 0.818356 0.878038 O\n0.147016 0.304226 0.670551 O\n0.147016 0.195774 0.170551 O\n0.852984 0.695774 0.329449 O\n0.852984 0.804226 0.829449 O\n0.585618 0.327579 0.304222 O\n0.585618 0.172421 0.804222 O\n0.414382 0.672421 0.695778 O\n0.414382 0.827579 0.195778 O\n0.409128 0.268456 0.362284 O\n0.409128 0.231544 0.862284 O\n0.590872 0.731544 0.637716 O\n0.590872 0.768456 0.137716 O\n0.680405 0.276951 0.525508 O\n0.680405 0.223049 0.025508 O\n0.319595 0.723049 0.474492 O\n0.319595 0.776951 0.974492 O\n0.173862 0.308382 0.984444 O\n0.173862 0.191618 0.484444 O\n0.826138 0.691618 0.015556 O\n0.826138 0.808382 0.515556 O\n0.123905 0.602234 0.545604 O\n0.123905 0.897766 0.045604 O\n0.876095 0.397766 0.454396 O\n0.876095 0.102234 0.954396 O\n",
"nsites": 138,
"nelements": 5,
"elements": [
"Sr",
"Sb",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Sb-Se-Sr",
"density": 4.652684917993562,
"density_atomic": 0.050045680850675206,
"volume": 2757.480718700985,
"volume_molar": 12.033287703625577,
"formula_full": "Sr20 Sb32 H12 Se14 O60",
"formula_reduced": "Sr10Sb16H6Se7O30",
"formula_anonymous": "A6B7C10D16E30",
"energy": -829.38179196,
"energy_per_atom": -6.010012985217391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -781.55379196,
"band_gap": 2.0038000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1707393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.706000Z",
"spacegroup": 14
},
{
"id": "mp-667344",
"created_at": "2022-09-04T14:47:46.987401Z",
"structure_string": "Rb18 Nb30 P12 O114\n1.0\n18.622291 -6.607866 0.000000\n18.622291 6.607866 0.000000\n16.277580 0.000000 11.202410\nRb Nb P O\n18 30 12 114\ndirect\n0.681381 0.328564 0.026270 Rb\n0.077357 0.750000 0.422643 Rb\n0.473730 0.171436 0.818619 Rb\n0.922643 0.250000 0.577357 Rb\n0.181381 0.526270 0.828564 Rb\n0.250000 0.577357 0.922643 Rb\n0.171436 0.818619 0.473730 Rb\n0.973730 0.318619 0.671436 Rb\n0.328564 0.026270 0.681381 Rb\n0.818619 0.473730 0.171436 Rb\n0.526270 0.828564 0.181381 Rb\n0.026270 0.681381 0.328564 Rb\n0.828564 0.181381 0.526270 Rb\n0.577357 0.922643 0.250000 Rb\n0.671436 0.973730 0.318619 Rb\n0.422643 0.077357 0.750000 Rb\n0.318619 0.671436 0.973730 Rb\n0.750000 0.422643 0.077357 Rb\n0.267277 0.132707 0.454862 Nb\n0.275854 0.466238 0.594946 Nb\n0.466238 0.594946 0.275854 Nb\n0.033762 0.224146 0.905054 Nb\n0.594946 0.275854 0.466238 Nb\n0.533762 0.405054 0.724146 Nb\n0.724146 0.533762 0.405054 Nb\n0.224146 0.905054 0.033762 Nb\n0.775854 0.094946 0.966238 Nb\n0.454862 0.267277 0.132707 Nb\n0.954862 0.632707 0.767277 Nb\n0.340771 0.340771 0.340771 Nb\n0.867293 0.545138 0.732723 Nb\n0.500000 0.500000 0.500000 Nb\n0.159229 0.159229 0.159229 Nb\n0.367293 0.232723 0.045138 Nb\n0.045138 0.367293 0.232723 Nb\n0.132707 0.454862 0.267277 Nb\n0.732723 0.867293 0.545138 Nb\n0.840771 0.840771 0.840771 Nb\n0.094946 0.966238 0.775854 Nb\n0.545138 0.732723 0.867293 Nb\n0.767277 0.954862 0.632707 Nb\n0.232723 0.045138 0.367293 Nb\n0.966238 0.775854 0.094946 Nb\n0.905054 0.033762 0.224146 Nb\n0.659229 0.659229 0.659229 Nb\n0.000000 0.000000 0.000000 Nb\n0.632707 0.767277 0.954862 Nb\n0.405054 0.724146 0.533762 Nb\n0.401192 0.836945 0.615963 P\n0.336945 0.901192 0.115963 P\n0.163055 0.384037 0.598808 P\n0.884037 0.663055 0.098808 P\n0.901192 0.115963 0.336945 P\n0.115963 0.336945 0.901192 P\n0.663055 0.098808 0.884037 P\n0.836945 0.615963 0.401192 P\n0.615963 0.401192 0.836945 P\n0.384037 0.598808 0.163055 P\n0.098808 0.884037 0.663055 P\n0.598808 0.163055 0.384037 P\n0.851828 0.711593 0.592700 O\n0.647075 0.503446 0.752268 O\n0.648172 0.907300 0.788407 O\n0.477016 0.600971 0.037090 O\n0.060652 0.439348 0.250000 O\n0.183193 0.070643 0.926717 O\n0.429357 0.316807 0.573283 O\n0.083562 0.939826 0.703027 O\n0.397910 0.646681 0.516670 O\n0.570643 0.683193 0.426717 O\n0.288407 0.407300 0.148172 O\n0.351828 0.092700 0.211593 O\n0.767877 0.659725 0.217758 O\n0.267877 0.717758 0.159725 O\n0.483330 0.602090 0.353319 O\n0.916438 0.060174 0.296973 O\n0.897910 0.016670 0.146681 O\n0.297107 0.184512 0.053354 O\n0.583562 0.203027 0.439826 O\n0.703027 0.083562 0.939826 O\n0.573283 0.429357 0.316807 O\n0.037090 0.477016 0.600971 O\n0.816807 0.929357 0.073283 O\n0.796973 0.560174 0.416438 O\n0.202893 0.446646 0.315488 O\n0.353319 0.483330 0.602090 O\n0.090597 0.623689 0.151212 O\n0.426717 0.570643 0.683193 O\n0.560652 0.750000 0.939348 O\n0.100971 0.977016 0.537090 O\n0.147075 0.252268 0.003446 O\n0.146681 0.897910 0.016670 O\n0.996554 0.852925 0.747732 O\n0.376311 0.848788 0.909403 O\n0.252268 0.003446 0.147075 O\n0.876311 0.409403 0.348788 O\n0.211593 0.351828 0.092700 O\n0.747732 0.996554 0.852925 O\n0.496554 0.247732 0.352925 O\n0.788407 0.648172 0.907300 O\n0.815488 0.946646 0.702893 O\n0.092700 0.211593 0.351828 O\n0.909403 0.376311 0.848788 O\n0.602090 0.353319 0.483330 O\n0.296973 0.916438 0.060174 O\n0.232123 0.340275 0.782242 O\n0.340275 0.782242 0.232123 O\n0.446646 0.315488 0.202893 O\n0.899029 0.022984 0.462910 O\n0.148172 0.288407 0.407300 O\n0.683193 0.426717 0.570643 O\n0.553354 0.684512 0.797107 O\n0.752268 0.647075 0.503446 O\n0.560174 0.416438 0.796973 O\n0.016670 0.146681 0.897910 O\n0.516670 0.397910 0.646681 O\n0.983330 0.853319 0.102090 O\n0.600971 0.037090 0.477016 O\n0.409403 0.348788 0.876311 O\n0.102090 0.983330 0.853319 O\n0.946646 0.702893 0.815488 O\n0.702893 0.815488 0.946646 O\n0.684512 0.797107 0.553354 O\n0.522984 0.399029 0.962910 O\n0.782242 0.232123 0.340275 O\n0.590597 0.651212 0.123689 O\n0.184512 0.053354 0.297107 O\n0.073283 0.816807 0.929357 O\n0.797107 0.553354 0.684512 O\n0.316807 0.573283 0.429357 O\n0.352925 0.496554 0.247732 O\n0.070643 0.926717 0.183193 O\n0.537090 0.100971 0.977016 O\n0.646681 0.516670 0.397910 O\n0.439348 0.250000 0.060652 O\n0.439826 0.583562 0.203027 O\n0.977016 0.537090 0.100971 O\n0.651212 0.123689 0.590597 O\n0.217758 0.767877 0.659725 O\n0.848788 0.909403 0.376311 O\n0.247732 0.352925 0.496554 O\n0.962910 0.522984 0.399029 O\n0.732123 0.282242 0.840275 O\n0.250000 0.060652 0.439348 O\n0.151212 0.090597 0.623689 O\n0.929357 0.073283 0.816807 O\n0.399029 0.962910 0.522984 O\n0.717758 0.159725 0.267877 O\n0.123689 0.590597 0.651212 O\n0.503446 0.752268 0.647075 O\n0.060174 0.296973 0.916438 O\n0.159725 0.267877 0.717758 O\n0.003446 0.147075 0.252268 O\n0.939348 0.560652 0.750000 O\n0.592700 0.851828 0.711593 O\n0.623689 0.151212 0.090597 O\n0.282242 0.840275 0.732123 O\n0.315488 0.202893 0.446646 O\n0.939826 0.703027 0.083562 O\n0.659725 0.217758 0.767877 O\n0.853319 0.102090 0.983330 O\n0.462910 0.899029 0.022984 O\n0.203027 0.439826 0.583562 O\n0.348788 0.876311 0.409403 O\n0.407300 0.148172 0.288407 O\n0.711593 0.592700 0.851828 O\n0.053354 0.297107 0.184512 O\n0.852925 0.747732 0.996554 O\n0.022984 0.462910 0.899029 O\n0.926717 0.183193 0.070643 O\n0.416438 0.796973 0.560174 O\n0.840275 0.732123 0.282242 O\n0.907300 0.788407 0.648172 O\n0.750000 0.939348 0.560652 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"P",
"O"
],
"chemical_system": "Nb-O-P-Rb",
"density": 3.9277399214724156,
"density_atomic": 0.0631122194113936,
"volume": 2756.993837687602,
"volume_molar": 9.541956876440997,
"formula_full": "Rb18 Nb30 P12 O114",
"formula_reduced": "Rb3Nb5P2O19",
"formula_anonymous": "A2B3C5D19",
"energy": -1458.60265089,
"energy_per_atom": -8.382773855689654,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1380.28465089,
"band_gap": 2.7304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0112226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.283000Z",
"spacegroup": 167
},
{
"id": "mp-1197607",
"created_at": "2022-09-04T14:43:23.702231Z",
"structure_string": "K36 Al12 P24 O96\n1.0\n0.000000 9.959456 0.000000\n-0.000092 0.000000 13.695336\n20.206267 0.000000 -3.766343\nK Al P O\n36 12 24 96\ndirect\n0.328722 0.579230 0.287848 K\n0.828722 0.920770 0.712152 K\n0.671278 0.420770 0.712152 K\n0.171278 0.079230 0.287848 K\n0.051860 0.678579 0.420101 K\n0.551860 0.821421 0.579899 K\n0.948140 0.321421 0.579899 K\n0.448140 0.178579 0.420101 K\n0.927734 0.660346 0.233672 K\n0.427734 0.839654 0.766328 K\n0.072266 0.339654 0.766328 K\n0.572266 0.160346 0.233672 K\n0.835317 0.575489 0.551450 K\n0.335317 0.924511 0.448550 K\n0.164683 0.424511 0.448550 K\n0.664683 0.075489 0.551450 K\n0.657499 0.743509 0.370485 K\n0.157499 0.756491 0.629515 K\n0.342501 0.256491 0.629515 K\n0.842501 0.243509 0.370485 K\n0.823747 0.606721 0.054441 K\n0.323747 0.893279 0.945559 K\n0.176253 0.393279 0.945559 K\n0.676253 0.106721 0.054441 K\n0.837369 0.927424 0.212994 K\n0.337369 0.572576 0.787006 K\n0.162631 0.072576 0.787006 K\n0.662631 0.427424 0.212994 K\n0.560444 0.792989 0.058616 K\n0.060444 0.707011 0.941384 K\n0.439556 0.207011 0.941384 K\n0.939556 0.292989 0.058616 K\n0.201338 0.766730 0.116974 K\n0.701338 0.733270 0.883026 K\n0.798662 0.233270 0.883026 K\n0.298662 0.266730 0.116974 K\n0.424567 0.528417 0.089384 Al\n0.924567 0.971583 0.910616 Al\n0.575433 0.471583 0.910616 Al\n0.075433 0.028417 0.089384 Al\n0.436338 0.889160 0.248499 Al\n0.936338 0.610840 0.751501 Al\n0.563662 0.110840 0.751501 Al\n0.063662 0.389160 0.248499 Al\n0.936582 0.944943 0.404585 Al\n0.436582 0.555057 0.595415 Al\n0.063418 0.055057 0.595415 Al\n0.563418 0.444943 0.404585 Al\n0.150423 0.834651 0.298186 P\n0.650423 0.665349 0.701814 P\n0.849577 0.165349 0.701814 P\n0.349577 0.334651 0.298186 P\n0.913628 0.860138 0.533936 P\n0.413628 0.639862 0.466064 P\n0.086372 0.139862 0.466064 P\n0.586372 0.360138 0.533936 P\n0.920478 0.191706 0.187296 P\n0.420478 0.308294 0.812704 P\n0.079522 0.808294 0.812704 P\n0.579522 0.691706 0.187296 P\n0.353152 0.606878 0.956575 P\n0.853152 0.893122 0.043425 P\n0.646848 0.393122 0.043425 P\n0.146848 0.106878 0.956575 P\n0.847408 0.491244 0.356557 P\n0.347408 0.008756 0.643443 P\n0.152592 0.508756 0.643443 P\n0.652592 0.991244 0.356557 P\n0.358486 0.009853 0.134508 P\n0.858486 0.490147 0.865492 P\n0.641514 0.990147 0.865492 P\n0.141514 0.509853 0.134508 P\n0.298590 0.879929 0.301378 O\n0.798590 0.620071 0.698622 O\n0.701410 0.120071 0.698622 O\n0.201410 0.379929 0.301378 O\n0.153694 0.727555 0.308338 O\n0.653694 0.772445 0.691662 O\n0.846306 0.272445 0.691662 O\n0.346306 0.227555 0.308338 O\n0.080528 0.850900 0.235110 O\n0.580528 0.649100 0.764890 O\n0.919472 0.149100 0.764890 O\n0.419472 0.350900 0.235110 O\n0.082100 0.901401 0.360684 O\n0.582100 0.598599 0.639316 O\n0.917900 0.098599 0.639316 O\n0.417900 0.401401 0.360684 O\n0.788621 0.903247 0.570879 O\n0.288621 0.596753 0.429121 O\n0.211379 0.096753 0.429121 O\n0.711379 0.403247 0.570879 O\n0.951870 0.755596 0.542828 O\n0.451870 0.744404 0.457172 O\n0.048130 0.244404 0.457172 O\n0.548130 0.255596 0.542828 O\n0.897055 0.859199 0.456608 O\n0.397055 0.640801 0.543392 O\n0.102945 0.140801 0.543392 O\n0.602945 0.359199 0.456608 O\n0.040001 0.931244 0.554715 O\n0.540001 0.568756 0.445285 O\n0.959999 0.068756 0.445285 O\n0.459999 0.431244 0.554715 O\n0.930677 0.134354 0.243821 O\n0.430677 0.365646 0.756179 O\n0.069323 0.865646 0.756179 O\n0.569323 0.634354 0.243821 O\n0.957632 0.123336 0.117892 O\n0.457632 0.376664 0.882108 O\n0.042368 0.876664 0.882108 O\n0.542368 0.623336 0.117892 O\n0.783863 0.237592 0.178100 O\n0.283863 0.262408 0.821900 O\n0.216137 0.762408 0.821900 O\n0.716137 0.737592 0.178100 O\n0.034538 0.275770 0.193918 O\n0.534538 0.224230 0.806082 O\n0.965462 0.724230 0.806082 O\n0.465462 0.775770 0.193918 O\n0.242921 0.565834 0.907786 O\n0.742921 0.934166 0.092214 O\n0.757079 0.434166 0.092214 O\n0.257079 0.065834 0.907786 O\n0.359261 0.539610 0.011591 O\n0.859261 0.960390 0.988409 O\n0.640739 0.460390 0.988409 O\n0.140739 0.039610 0.011591 O\n0.496513 0.590710 0.920175 O\n0.996513 0.909290 0.079825 O\n0.503487 0.409290 0.079825 O\n0.003487 0.090710 0.920175 O\n0.336371 0.715474 0.988748 O\n0.836371 0.784526 0.011252 O\n0.663629 0.284526 0.011252 O\n0.163629 0.215474 0.988748 O\n0.841231 0.595744 0.341150 O\n0.341231 0.904256 0.658850 O\n0.158769 0.404256 0.658850 O\n0.658769 0.095744 0.341150 O\n0.701608 0.441855 0.350604 O\n0.201608 0.058145 0.649396 O\n0.298392 0.558145 0.649396 O\n0.798392 0.941855 0.350604 O\n0.911603 0.484705 0.422841 O\n0.411603 0.015295 0.577159 O\n0.088397 0.515295 0.577159 O\n0.588397 0.984705 0.422841 O\n0.921764 0.418699 0.298479 O\n0.421764 0.081301 0.701521 O\n0.078236 0.581301 0.701521 O\n0.578236 0.918699 0.298479 O\n0.406308 0.986376 0.204319 O\n0.906308 0.513624 0.795681 O\n0.593692 0.013624 0.795681 O\n0.093692 0.486376 0.204319 O\n0.440818 0.096820 0.119559 O\n0.940818 0.403180 0.880441 O\n0.559182 0.903180 0.880441 O\n0.059182 0.596820 0.119559 O\n0.206400 0.044596 0.148474 O\n0.706400 0.455404 0.851526 O\n0.793600 0.955404 0.851526 O\n0.293600 0.544596 0.148474 O\n0.359022 0.915684 0.082120 O\n0.859022 0.584316 0.917880 O\n0.640978 0.084316 0.917880 O\n0.140978 0.415684 0.082120 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Al",
"P",
"O"
],
"chemical_system": "Al-K-O-P",
"density": 2.416394495634973,
"density_atomic": 0.06095585527388476,
"volume": 2756.092901086338,
"volume_molar": 9.879511546415882,
"formula_full": "K36 Al12 P24 O96",
"formula_reduced": "K3Al(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -1167.26852606,
"energy_per_atom": -6.948026940833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1101.31652606,
"band_gap": 4.5246,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0052746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.862000Z",
"spacegroup": 14
},
{
"id": "mp-650601",
"created_at": "2022-09-04T14:41:09.093039Z",
"structure_string": "K20 Nb10 Si40 O115\n1.0\n7.846262 0.000000 0.000000\n-2.615943 10.777780 0.000000\n-2.726356 -2.424666 32.571437\nK Nb Si O\n20 10 40 115\ndirect\n0.024359 0.144345 0.263139 K\n0.618733 0.134259 0.665158 K\n0.173354 0.475975 0.057278 K\n0.244081 0.141425 0.066182 K\n0.244418 0.527431 0.544361 K\n0.842999 0.146862 0.466295 K\n0.001888 0.493314 0.255115 K\n0.639488 0.526994 0.145072 K\n0.998112 0.506686 0.744885 K\n0.398266 0.513370 0.345731 K\n0.826646 0.524025 0.942722 K\n0.381267 0.865741 0.334842 K\n0.755919 0.858575 0.933818 K\n0.157001 0.853138 0.533705 K\n0.755582 0.472569 0.455639 K\n0.433877 0.144602 0.865522 K\n0.601734 0.486630 0.654269 K\n0.975641 0.855655 0.736861 K\n0.566123 0.855398 0.134478 K\n0.360512 0.473006 0.854928 K\n0.500157 0.705865 0.245939 Nb\n0.900238 0.294742 0.354795 Nb\n0.867041 0.676422 0.841898 Nb\n0.132959 0.323578 0.158102 Nb\n0.678180 0.688607 0.041674 Nb\n0.321820 0.311393 0.958326 Nb\n0.733697 0.326828 0.557904 Nb\n0.099762 0.705258 0.645205 Nb\n0.499843 0.294135 0.754061 Nb\n0.266303 0.673172 0.442096 Nb\n0.079597 0.801936 0.096830 Si\n0.151357 0.005615 0.168364 Si\n0.101216 0.221207 0.698109 Si\n0.842322 0.359321 0.835136 Si\n0.920403 0.198064 0.903170 Si\n0.905507 0.201972 0.994423 Si\n0.481720 0.193267 0.389364 Si\n0.080069 0.204242 0.788849 Si\n0.327989 0.622832 0.966513 Si\n0.246160 0.992595 0.433782 Si\n0.671665 0.793906 0.496158 Si\n0.898784 0.778793 0.301891 Si\n0.501132 0.782836 0.701427 Si\n0.313197 0.220042 0.595098 Si\n0.526685 0.600976 0.763170 Si\n0.919931 0.795758 0.211151 Si\n0.473315 0.399024 0.236830 Si\n0.931414 0.987328 0.367797 Si\n0.068586 0.012672 0.632203 Si\n0.474561 0.014281 0.230281 Si\n0.272757 0.778302 0.896521 Si\n0.750227 0.641332 0.566232 Si\n0.498868 0.217164 0.298573 Si\n0.919174 0.601470 0.365507 Si\n0.157678 0.640679 0.164864 Si\n0.848643 0.994385 0.831636 Si\n0.249773 0.358668 0.433768 Si\n0.080826 0.398530 0.634493 Si\n0.672011 0.377168 0.033487 Si\n0.753840 0.007405 0.566218 Si\n0.328335 0.206094 0.503842 Si\n0.525439 0.985719 0.769719 Si\n0.290771 0.771142 0.805398 Si\n0.518280 0.806733 0.610636 Si\n0.709229 0.228858 0.194602 Si\n0.658879 0.004258 0.035737 Si\n0.686803 0.779958 0.404902 Si\n0.094493 0.798028 0.005577 Si\n0.727243 0.221698 0.103479 Si\n0.341121 0.995742 0.964263 Si\n0.055468 0.321916 0.408612 O\n0.238418 0.849925 0.440092 O\n0.402651 0.180432 0.340370 O\n0.068078 0.360001 0.322252 O\n0.663585 0.094790 0.216724 O\n0.290655 0.760629 0.693821 O\n0.510713 0.626514 0.074706 O\n0.261156 0.090780 0.619616 O\n0.401006 0.678028 0.785573 O\n0.764492 0.816849 0.453427 O\n0.116546 0.627790 0.388615 O\n0.127262 0.265037 0.909941 O\n0.328785 0.660114 0.918088 O\n0.369570 0.798311 0.854134 O\n0.709345 0.239371 0.306179 O\n0.289912 0.241573 0.797020 O\n0.761582 0.150075 0.559908 O\n0.881476 0.059002 0.878817 O\n0.280775 0.379739 0.211755 O\n0.207204 0.322081 0.611582 O\n0.228094 0.299827 0.479182 O\n0.818476 0.455622 0.363944 O\n0.690239 0.766425 0.294241 O\n0.940124 0.650160 0.318743 O\n0.556807 0.657328 0.717487 O\n0.328261 0.649887 0.278540 O\n0.995590 0.936203 0.195582 O\n0.401866 0.101761 0.263929 O\n0.083232 0.712699 0.799522 O\n0.749628 0.524781 0.030250 O\n0.338364 0.506753 0.438966 O\n0.461567 0.736859 0.489961 O\n0.339924 0.130746 0.949576 O\n0.628147 0.092909 0.075061 O\n0.996498 0.103726 0.664966 O\n0.630430 0.201689 0.145866 O\n0.899453 0.374444 0.523206 O\n0.371853 0.907091 0.924939 O\n0.792796 0.677919 0.388418 O\n0.826510 0.169232 0.945705 O\n0.336415 0.905210 0.783276 O\n0.812672 0.308798 0.012722 O\n0.580417 0.543709 0.240951 O\n0.419583 0.456291 0.759049 O\n0.671739 0.350113 0.721460 O\n0.308169 0.768790 0.603288 O\n0.937377 0.985595 0.589154 O\n0.173490 0.830768 0.054295 O\n0.059876 0.349840 0.681257 O\n0.710088 0.758427 0.202980 O\n0.659805 0.016987 0.812219 O\n0.923336 0.114362 0.347545 O\n0.073532 0.493467 0.154117 O\n0.511853 0.112486 0.750220 O\n0.671215 0.339886 0.081912 O\n0.407732 0.054403 0.406694 O\n0.348013 0.671907 0.191667 O\n0.250372 0.475219 0.969750 O\n0.691831 0.231210 0.396712 O\n0.004410 0.063797 0.804418 O\n0.598994 0.321972 0.214427 O\n0.301964 0.356685 0.123397 O\n0.810446 0.284923 0.877777 O\n0.661636 0.493247 0.561034 O\n0.883454 0.372210 0.611385 O\n0.944532 0.678084 0.591388 O\n0.273529 0.066568 0.479516 O\n0.719225 0.620261 0.788245 O\n0.771906 0.700173 0.520818 O\n0.885021 0.751708 0.999649 O\n0.187328 0.691202 0.987278 O\n0.872738 0.734963 0.090059 O\n0.076664 0.885638 0.652455 O\n0.007372 0.693208 0.187847 O\n0.660076 0.869254 0.050424 O\n0.443193 0.342672 0.282513 O\n0.002848 0.196103 0.740113 O\n0.926468 0.506533 0.845883 O\n0.597349 0.819568 0.659630 O\n0.997152 0.803897 0.259887 O\n0.340195 0.983013 0.187781 O\n0.916768 0.287301 0.200478 O\n0.118524 0.940998 0.121183 O\n0.521822 0.273845 0.600713 O\n0.726471 0.933432 0.520484 O\n0.528059 0.672145 0.987926 O\n0.489287 0.373486 0.925294 O\n0.847410 0.851010 0.832216 O\n0.189554 0.715077 0.122223 O\n0.598134 0.898239 0.736071 O\n0.003502 0.896274 0.335034 O\n0.605460 0.703396 0.587958 O\n0.152590 0.148990 0.167784 O\n0.471941 0.327855 0.012074 O\n0.061144 0.752503 0.889045 O\n0.235508 0.183151 0.546573 O\n0.062623 0.014405 0.410846 O\n0.488147 0.887514 0.249780 O\n0.698036 0.643315 0.876603 O\n0.309761 0.233575 0.705759 O\n0.394540 0.296604 0.412042 O\n0.592268 0.945597 0.593306 O\n0.844670 0.072297 0.017906 O\n0.100547 0.625556 0.476794 O\n0.155330 0.927703 0.982094 O\n0.738844 0.909220 0.380384 O\n0.500000 0.000000 0.000000 O\n0.651987 0.328093 0.808333 O\n0.538433 0.263141 0.510039 O\n0.992628 0.306792 0.812153 O\n0.931922 0.639999 0.677748 O\n0.114979 0.248292 0.000351 O\n0.181524 0.544378 0.636056 O\n0.478178 0.726155 0.399287 O\n0.938856 0.247497 0.110955 O\n",
"nsites": 185,
"nelements": 4,
"elements": [
"K",
"Nb",
"Si",
"O"
],
"chemical_system": "K-Nb-O-Si",
"density": 2.8180204947655336,
"density_atomic": 0.06716494891971346,
"volume": 2754.412874208276,
"volume_molar": 8.966195697101845,
"formula_full": "K20 Nb10 Si40 O115",
"formula_reduced": "K4Nb2Si8O23",
"formula_anonymous": "A2B4C8D23",
"energy": -1481.2491482400003,
"energy_per_atom": -8.00675215264865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1402.24414824,
"band_gap": 3.7358,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001403,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.131000Z",
"spacegroup": 2
},
{
"id": "mp-769023",
"created_at": "2022-09-04T14:39:31.188830Z",
"structure_string": "Ba4 Y14 Cl50\n1.0\n9.372553 0.000000 0.000000\n0.000000 7.462521 0.000000\n0.000000 6.858758 39.380028\nBa Y Cl\n4 14 50\ndirect\n0.316990 0.810753 0.715342 Ba\n0.816990 0.189247 0.784658 Ba\n0.183010 0.810753 0.215342 Ba\n0.683010 0.189247 0.284658 Ba\n0.522233 0.356864 0.159989 Y\n0.830753 0.551361 0.945745 Y\n0.000000 0.000000 0.500000 Y\n0.666830 0.896660 0.607330 Y\n0.022233 0.643136 0.340011 Y\n0.669247 0.551361 0.445745 Y\n0.166830 0.103340 0.892670 Y\n0.500000 0.000000 0.000000 Y\n0.833170 0.896660 0.107330 Y\n0.330753 0.448639 0.554255 Y\n0.977767 0.356864 0.659989 Y\n0.333170 0.103340 0.392670 Y\n0.169247 0.448639 0.054255 Y\n0.477767 0.643136 0.840011 Y\n0.166176 0.043462 0.446554 Cl\n0.000000 0.500000 0.000000 Cl\n0.669128 0.620222 0.890704 Cl\n0.561687 0.837955 0.668837 Cl\n0.712138 0.321719 0.210017 Cl\n0.903000 0.359175 0.320793 Cl\n0.530262 0.296405 0.419488 Cl\n0.348094 0.703972 0.024745 Cl\n0.011100 0.809263 0.915446 Cl\n0.183849 0.201460 0.528132 Cl\n0.698090 0.579376 0.121665 Cl\n0.652949 0.843627 0.795605 Cl\n0.868052 0.078255 0.635366 Cl\n0.198090 0.420624 0.378335 Cl\n0.368052 0.921745 0.864634 Cl\n0.152949 0.156373 0.704395 Cl\n0.848094 0.296028 0.475255 Cl\n0.030262 0.703595 0.080512 Cl\n0.683849 0.798540 0.971868 Cl\n0.511100 0.190737 0.584554 Cl\n0.403000 0.640825 0.179207 Cl\n0.212138 0.678281 0.289983 Cl\n0.061687 0.162045 0.831163 Cl\n0.169128 0.379778 0.609296 Cl\n0.666176 0.956538 0.053446 Cl\n0.333824 0.043462 0.946554 Cl\n0.500000 0.500000 0.500000 Cl\n0.830872 0.620222 0.390704 Cl\n0.938313 0.837955 0.168837 Cl\n0.787862 0.321719 0.710017 Cl\n0.597000 0.359175 0.820793 Cl\n0.488900 0.809263 0.415446 Cl\n0.316151 0.201460 0.028132 Cl\n0.969738 0.296405 0.919488 Cl\n0.151906 0.703972 0.524745 Cl\n0.847051 0.843627 0.295605 Cl\n0.631948 0.078255 0.135366 Cl\n0.801910 0.579376 0.621665 Cl\n0.131948 0.921745 0.364634 Cl\n0.347051 0.156373 0.204395 Cl\n0.301910 0.420624 0.878335 Cl\n0.816151 0.798540 0.471868 Cl\n0.988900 0.190737 0.084554 Cl\n0.651906 0.296028 0.975255 Cl\n0.469738 0.703595 0.580512 Cl\n0.097000 0.640825 0.679207 Cl\n0.287862 0.678281 0.789983 Cl\n0.438313 0.162045 0.331163 Cl\n0.330872 0.379778 0.109296 Cl\n0.833824 0.956538 0.553446 Cl\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Cl"
],
"chemical_system": "Ba-Cl-Y",
"density": 2.150249569368033,
"density_atomic": 0.024688199654330837,
"volume": 2754.35232022159,
"volume_molar": 24.392790257363252,
"formula_full": "Ba4 Y14 Cl50",
"formula_reduced": "Ba2Y7Cl25",
"formula_anonymous": "A2B7C25",
"energy": -373.64463553,
"energy_per_atom": -5.494774051911765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.94463553,
"band_gap": 4.1376,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0477904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.365000Z",
"spacegroup": 14
},
{
"id": "mp-558583",
"created_at": "2022-09-04T14:46:12.816474Z",
"structure_string": "As8 S48 N40 F48\n1.0\n8.915691 9.028235 0.000000\n-8.915691 9.028235 0.000000\n0.000000 2.284701 17.108293\nAs S N F\n8 48 40 48\ndirect\n0.756229 0.080645 0.941258 As\n0.578328 0.763766 0.435266 As\n0.243771 0.919355 0.058742 As\n0.236234 0.421672 0.064734 As\n0.763766 0.578328 0.935266 As\n0.919355 0.243771 0.558742 As\n0.080645 0.756229 0.441258 As\n0.421672 0.236234 0.564734 As\n0.310270 0.468180 0.721075 S\n0.787001 0.462822 0.715042 S\n0.659576 0.943256 0.612268 S\n0.943256 0.659576 0.112268 S\n0.157495 0.193614 0.904658 S\n0.690887 0.152778 0.396729 S\n0.152778 0.690887 0.896729 S\n0.942750 0.157846 0.107863 S\n0.193614 0.157495 0.404658 S\n0.057250 0.842154 0.892137 S\n0.531820 0.689730 0.778925 S\n0.340253 0.469567 0.400376 S\n0.340424 0.056744 0.387732 S\n0.469567 0.340253 0.900376 S\n0.468180 0.310270 0.221075 S\n0.472808 0.836247 0.882572 S\n0.836247 0.472808 0.382572 S\n0.527192 0.163753 0.117428 S\n0.280544 0.975270 0.726489 S\n0.212999 0.537178 0.284958 S\n0.163753 0.527192 0.617428 S\n0.626610 0.808863 0.095008 S\n0.530433 0.659747 0.099624 S\n0.970292 0.802399 0.218966 S\n0.056744 0.340424 0.887732 S\n0.842505 0.806386 0.095342 S\n0.630882 0.310109 0.099837 S\n0.806386 0.842505 0.595342 S\n0.462822 0.787001 0.215042 S\n0.024730 0.719456 0.773511 S\n0.191137 0.373390 0.404992 S\n0.197601 0.029708 0.281034 S\n0.689891 0.369118 0.400163 S\n0.373390 0.191137 0.904992 S\n0.689730 0.531820 0.278925 S\n0.802399 0.970292 0.718966 S\n0.537178 0.212999 0.784958 S\n0.029708 0.197601 0.781034 S\n0.719456 0.024730 0.273511 S\n0.975270 0.280544 0.226489 S\n0.369118 0.689891 0.900163 S\n0.808863 0.626610 0.595008 S\n0.842154 0.057250 0.392137 S\n0.310109 0.630882 0.599837 S\n0.659747 0.530433 0.599624 S\n0.157846 0.942750 0.607863 S\n0.847222 0.309113 0.103271 S\n0.309113 0.847222 0.603271 S\n0.234185 0.271250 0.358530 N\n0.732083 0.268295 0.147296 N\n0.689087 0.990077 0.690579 N\n0.097591 0.132135 0.842867 N\n0.267917 0.731705 0.852704 N\n0.642476 0.090880 0.329688 N\n0.678489 0.458366 0.678718 N\n0.139140 0.454851 0.340475 N\n0.731705 0.267917 0.352704 N\n0.009110 0.827359 0.811119 N\n0.909120 0.357524 0.170312 N\n0.728750 0.765815 0.141470 N\n0.447120 0.626597 0.839873 N\n0.009923 0.310913 0.809421 N\n0.090880 0.642476 0.829688 N\n0.902409 0.867865 0.157133 N\n0.867865 0.902409 0.657133 N\n0.541992 0.803772 0.805851 N\n0.357524 0.909120 0.670312 N\n0.458366 0.678489 0.178718 N\n0.990077 0.689087 0.190579 N\n0.373403 0.552880 0.660127 N\n0.827359 0.009110 0.311119 N\n0.860860 0.545149 0.659525 N\n0.458008 0.196228 0.194149 N\n0.626597 0.447120 0.339873 N\n0.990890 0.172641 0.188881 N\n0.552880 0.373403 0.160127 N\n0.541634 0.321511 0.821282 N\n0.803772 0.541992 0.305851 N\n0.545149 0.860860 0.159525 N\n0.172641 0.990890 0.688881 N\n0.454851 0.139140 0.840475 N\n0.321511 0.541634 0.321282 N\n0.765815 0.728750 0.641470 N\n0.196228 0.458008 0.694149 N\n0.271250 0.234185 0.858530 N\n0.132135 0.097591 0.342867 N\n0.310913 0.009923 0.309421 N\n0.268295 0.732083 0.647296 N\n0.015233 0.331853 0.582849 F\n0.744284 0.026234 0.040747 F\n0.131983 0.339818 0.041884 F\n0.002815 0.134232 0.579906 F\n0.255716 0.973766 0.959253 F\n0.844189 0.178675 0.966287 F\n0.352677 0.833407 0.035795 F\n0.365852 0.219766 0.663297 F\n0.856201 0.477578 0.913582 F\n0.178675 0.844189 0.466287 F\n0.668147 0.984767 0.917151 F\n0.328932 0.318983 0.042180 F\n0.747244 0.526108 0.035182 F\n0.477578 0.856201 0.413582 F\n0.647323 0.166593 0.964205 F\n0.331853 0.015233 0.082849 F\n0.522422 0.143799 0.586418 F\n0.500930 0.341423 0.586248 F\n0.861274 0.232359 0.656726 F\n0.660182 0.868017 0.458116 F\n0.219766 0.365852 0.163297 F\n0.138726 0.767641 0.343274 F\n0.143799 0.522422 0.086418 F\n0.833407 0.352677 0.535795 F\n0.339818 0.131983 0.541884 F\n0.232359 0.861274 0.156726 F\n0.134232 0.002815 0.079906 F\n0.681017 0.671068 0.457820 F\n0.526108 0.747244 0.535182 F\n0.997185 0.865768 0.420094 F\n0.318983 0.328932 0.542180 F\n0.026234 0.744284 0.540747 F\n0.473892 0.252756 0.464818 F\n0.984767 0.668147 0.417151 F\n0.821325 0.155811 0.533713 F\n0.868017 0.660182 0.958116 F\n0.658577 0.499070 0.913752 F\n0.252756 0.473892 0.964818 F\n0.341423 0.500930 0.086248 F\n0.780234 0.634148 0.836703 F\n0.865768 0.997185 0.920094 F\n0.634148 0.780234 0.336703 F\n0.499070 0.658577 0.413752 F\n0.166593 0.647323 0.464205 F\n0.155811 0.821325 0.033713 F\n0.671068 0.681017 0.957820 F\n0.973766 0.255716 0.459253 F\n0.767641 0.138726 0.843274 F\n",
"nsites": 144,
"nelements": 4,
"elements": [
"As",
"S",
"N",
"F"
],
"chemical_system": "As-F-N-S",
"density": 2.1769279681353364,
"density_atomic": 0.052283897392492305,
"volume": 2754.194067037505,
"volume_molar": 11.518155800039398,
"formula_full": "As8 S48 N40 F48",
"formula_reduced": "AsS6N5F6",
"formula_anonymous": "AB5C6D6",
"energy": -763.06754545,
"energy_per_atom": -5.299080176736111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -740.89154545,
"band_gap": 1.7912,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.087665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.905000Z",
"spacegroup": 15
},
{
"id": "mp-1213588",
"created_at": "2022-09-04T14:47:57.489808Z",
"structure_string": "Cs4 Rb4 Zr24 B4 Cl60\n1.0\n10.011486 0.000000 0.000000\n0.000000 14.348282 0.000000\n0.000000 0.000000 19.169391\nCs Rb Zr B Cl\n4 4 24 4 60\ndirect\n0.406891 0.500000 0.750000 Cs\n0.593109 0.500000 0.250000 Cs\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.842262 0.251317 0.750000 Rb\n0.157738 0.748683 0.250000 Rb\n0.842262 0.748683 0.750000 Rb\n0.157738 0.251317 0.250000 Rb\n0.582414 0.000000 0.750000 Zr\n0.417586 0.000000 0.250000 Zr\n0.078463 0.500000 0.112866 Zr\n0.921537 0.500000 0.887134 Zr\n0.078463 0.500000 0.387134 Zr\n0.921537 0.500000 0.612866 Zr\n0.155941 0.385103 0.528935 Zr\n0.844059 0.614897 0.471065 Zr\n0.155941 0.614897 0.971065 Zr\n0.844059 0.385103 0.471065 Zr\n0.844059 0.385103 0.028935 Zr\n0.155941 0.614897 0.528935 Zr\n0.844059 0.614897 0.028935 Zr\n0.155941 0.385103 0.971065 Zr\n0.352178 0.115211 0.663685 Zr\n0.647822 0.884789 0.336315 Zr\n0.352178 0.884789 0.836315 Zr\n0.647822 0.115211 0.336315 Zr\n0.647822 0.115211 0.163685 Zr\n0.352178 0.884789 0.663685 Zr\n0.647822 0.884789 0.163685 Zr\n0.352178 0.115211 0.836315 Zr\n0.124139 0.000000 0.750000 Zr\n0.875861 0.000000 0.250000 Zr\n0.353996 0.000000 0.750000 B\n0.646004 0.000000 0.250000 B\n0.000000 0.500000 0.500000 B\n0.000000 0.500000 0.000000 B\n0.000000 0.248602 0.500000 Cl\n0.000000 0.751398 0.500000 Cl\n0.000000 0.751398 0.000000 Cl\n0.000000 0.248602 0.000000 Cl\n0.085274 0.376383 0.657857 Cl\n0.914726 0.623617 0.342143 Cl\n0.085274 0.623617 0.842143 Cl\n0.914726 0.376383 0.342143 Cl\n0.914726 0.376383 0.157857 Cl\n0.085274 0.623617 0.657857 Cl\n0.914726 0.623617 0.157857 Cl\n0.085274 0.376383 0.842143 Cl\n0.342043 0.500000 0.562901 Cl\n0.657957 0.500000 0.437099 Cl\n0.342043 0.500000 0.937099 Cl\n0.657957 0.500000 0.062901 Cl\n0.358428 0.252266 0.750000 Cl\n0.641572 0.747734 0.250000 Cl\n0.358428 0.747734 0.750000 Cl\n0.641572 0.252266 0.250000 Cl\n0.336413 0.250992 0.565316 Cl\n0.663587 0.749008 0.434684 Cl\n0.336413 0.749008 0.934684 Cl\n0.663587 0.250992 0.434684 Cl\n0.663587 0.250992 0.065316 Cl\n0.336413 0.749008 0.565316 Cl\n0.663587 0.749008 0.065316 Cl\n0.336413 0.250992 0.934684 Cl\n0.094746 0.125577 0.656361 Cl\n0.905254 0.874423 0.343639 Cl\n0.094746 0.874423 0.843639 Cl\n0.905254 0.125577 0.343639 Cl\n0.905254 0.125577 0.156361 Cl\n0.094746 0.874423 0.656361 Cl\n0.905254 0.874423 0.156361 Cl\n0.094746 0.125577 0.843639 Cl\n0.256416 0.373224 0.094888 Cl\n0.743584 0.626776 0.905112 Cl\n0.256416 0.626776 0.405112 Cl\n0.743584 0.373224 0.905112 Cl\n0.743584 0.373224 0.594888 Cl\n0.256416 0.626776 0.094888 Cl\n0.743584 0.626776 0.594888 Cl\n0.256416 0.373224 0.405112 Cl\n0.853404 0.000000 0.750000 Cl\n0.146596 0.000000 0.250000 Cl\n0.349360 0.000000 0.561150 Cl\n0.650640 0.000000 0.438850 Cl\n0.349360 0.000000 0.938850 Cl\n0.650640 0.000000 0.061150 Cl\n0.608612 0.125529 0.654745 Cl\n0.391388 0.874471 0.345255 Cl\n0.608612 0.874471 0.845255 Cl\n0.391388 0.125529 0.345255 Cl\n0.391388 0.125529 0.154745 Cl\n0.608612 0.874471 0.654745 Cl\n0.391388 0.874471 0.154745 Cl\n0.608612 0.125529 0.845255 Cl\n0.817801 0.500000 0.750000 Cl\n0.182199 0.500000 0.250000 Cl\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Cs",
"Rb",
"Zr",
"B",
"Cl"
],
"chemical_system": "B-Cl-Cs-Rb-Zr",
"density": 3.155857499913676,
"density_atomic": 0.03486297698116984,
"volume": 2753.637477713147,
"volume_molar": 17.27374217999993,
"formula_full": "Cs4 Rb4 Zr24 B4 Cl60",
"formula_reduced": "CsRbZr6BCl15",
"formula_anonymous": "ABCD6E15",
"energy": -561.59760994,
"energy_per_atom": -5.8499751035416665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.75760994,
"band_gap": 1.0453,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.409000Z",
"spacegroup": 51
},
{
"id": "mp-570193",
"created_at": "2022-09-04T14:46:35.948175Z",
"structure_string": "Na16 Au16 Cl64\n1.0\n11.584881 0.000000 0.000000\n0.000000 11.608067 0.000000\n0.000000 6.254430 20.471363\nNa Au Cl\n16 16 64\ndirect\n0.381946 0.614334 0.305069 Na\n0.384767 0.300019 0.944328 Na\n0.115233 0.300019 0.444328 Na\n0.871397 0.262305 0.945912 Na\n0.118054 0.614334 0.805069 Na\n0.881946 0.385666 0.194931 Na\n0.371397 0.737695 0.554088 Na\n0.884767 0.699981 0.555672 Na\n0.128603 0.737695 0.054088 Na\n0.618054 0.385666 0.694931 Na\n0.168866 0.100607 0.803615 Na\n0.331134 0.100607 0.303615 Na\n0.615233 0.699981 0.055672 Na\n0.668866 0.899393 0.696385 Na\n0.628603 0.262305 0.445912 Na\n0.831134 0.899393 0.196385 Na\n0.710687 0.091552 0.311500 Au\n0.373730 0.374590 0.552813 Au\n0.610861 0.070589 0.057613 Au\n0.986172 0.392538 0.701631 Au\n0.126270 0.374590 0.052813 Au\n0.513828 0.392538 0.201631 Au\n0.013828 0.607462 0.298369 Au\n0.789313 0.091552 0.811500 Au\n0.289313 0.908448 0.688500 Au\n0.389139 0.929411 0.942387 Au\n0.486172 0.607462 0.798369 Au\n0.110861 0.929411 0.442387 Au\n0.626270 0.625410 0.447187 Au\n0.873730 0.625410 0.947187 Au\n0.889139 0.070589 0.557613 Au\n0.210687 0.908448 0.188500 Au\n0.427544 0.656797 0.437886 Cl\n0.502879 0.806791 0.797305 Cl\n0.876359 0.262169 0.483698 Cl\n0.603956 0.879549 0.132680 Cl\n0.623641 0.262169 0.983698 Cl\n0.158920 0.576422 0.376406 Cl\n0.823831 0.594818 0.453578 Cl\n0.629756 0.635155 0.718941 Cl\n0.761763 0.287534 0.816492 Cl\n0.589065 0.916512 0.944813 Cl\n0.471028 0.405086 0.803821 Cl\n0.885025 0.527780 0.866852 Cl\n0.067599 0.933800 0.109334 Cl\n0.385025 0.472220 0.633148 Cl\n0.410935 0.083488 0.055187 Cl\n0.567599 0.066200 0.390666 Cl\n0.323831 0.405182 0.046422 Cl\n0.572456 0.343203 0.562114 Cl\n0.528972 0.594914 0.196179 Cl\n0.432401 0.933800 0.609334 Cl\n0.396044 0.120451 0.867320 Cl\n0.318876 0.102839 0.693898 Cl\n0.089065 0.083488 0.555187 Cl\n0.818876 0.897161 0.806102 Cl\n0.614975 0.527780 0.366852 Cl\n0.676169 0.594818 0.953578 Cl\n0.114975 0.472220 0.133148 Cl\n0.238237 0.712466 0.183508 Cl\n0.376359 0.737831 0.016302 Cl\n0.633499 0.718507 0.530046 Cl\n0.810950 0.056081 0.060741 Cl\n0.146344 0.878490 0.768150 Cl\n0.927544 0.343203 0.062114 Cl\n0.123641 0.737831 0.516302 Cl\n0.189050 0.943919 0.939259 Cl\n0.866501 0.718507 0.030046 Cl\n0.870244 0.635155 0.218941 Cl\n0.129756 0.364845 0.781059 Cl\n0.853656 0.121510 0.231850 Cl\n0.497121 0.193209 0.202695 Cl\n0.971028 0.594914 0.696179 Cl\n0.370244 0.364845 0.281059 Cl\n0.181124 0.102839 0.193898 Cl\n0.896044 0.879549 0.632680 Cl\n0.658920 0.423578 0.123594 Cl\n0.646344 0.121510 0.731850 Cl\n0.261763 0.712466 0.683508 Cl\n0.028972 0.405086 0.303821 Cl\n0.932401 0.066200 0.890666 Cl\n0.310950 0.943919 0.439259 Cl\n0.738237 0.287534 0.316492 Cl\n0.176169 0.405182 0.546422 Cl\n0.910935 0.916512 0.444813 Cl\n0.353656 0.878490 0.268150 Cl\n0.366501 0.281493 0.469954 Cl\n0.072456 0.656797 0.937886 Cl\n0.341080 0.576422 0.876406 Cl\n0.841080 0.423578 0.623594 Cl\n0.689050 0.056081 0.560741 Cl\n0.103956 0.120451 0.367320 Cl\n0.997121 0.806791 0.297305 Cl\n0.133499 0.281493 0.969954 Cl\n0.002879 0.193209 0.702695 Cl\n0.681124 0.897161 0.306102 Cl\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Na",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-Na",
"density": 3.491414350692001,
"density_atomic": 0.03487168962090405,
"volume": 2752.949485489003,
"volume_molar": 17.269426361233705,
"formula_full": "Na16 Au16 Cl64",
"formula_reduced": "NaAuCl4",
"formula_anonymous": "ABC4",
"energy": -310.0871675,
"energy_per_atom": -3.2300746614583336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.7911675,
"band_gap": 1.4733999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007616,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.526000Z",
"spacegroup": 14
},
{
"id": "mp-1229321",
"created_at": "2022-09-04T14:45:19.988261Z",
"structure_string": "Cs12 Mg12 P36 O108\n1.0\n-0.020107 0.000000 -12.205859\n0.000000 -12.258575 0.000000\n-18.389860 0.000000 2.182228\nCs Mg P O\n12 12 36 108\ndirect\n0.004073 0.133025 0.419176 Cs\n0.504073 0.866975 0.419176 Cs\n0.896585 0.735792 0.501326 Cs\n0.396585 0.264208 0.501326 Cs\n0.198261 0.110509 0.082570 Cs\n0.698261 0.889491 0.082570 Cs\n0.159394 0.621066 0.907883 Cs\n0.659394 0.378934 0.907883 Cs\n0.319717 0.700071 0.188385 Cs\n0.819717 0.299929 0.188385 Cs\n0.272729 0.233381 0.807431 Cs\n0.772729 0.766619 0.807431 Cs\n0.091139 0.963045 0.625315 Mg\n0.591139 0.036955 0.625315 Mg\n0.648599 0.562773 0.369378 Mg\n0.148599 0.437227 0.369378 Mg\n0.000529 0.923753 0.960813 Mg\n0.500529 0.076247 0.960813 Mg\n0.067790 0.462588 0.704794 Mg\n0.567790 0.537412 0.704794 Mg\n0.184467 0.934973 0.299476 Mg\n0.684467 0.065027 0.299476 Mg\n0.493943 0.579248 0.032061 Mg\n0.993943 0.420752 0.032061 Mg\n0.063805 0.416477 0.532120 P\n0.563805 0.583523 0.532120 P\n0.646028 0.605852 0.191848 P\n0.146028 0.394148 0.191848 P\n0.711105 0.795822 0.288636 P\n0.211105 0.204178 0.288636 P\n0.307339 0.578659 0.722930 P\n0.807339 0.421341 0.722930 P\n0.462480 0.810388 0.943529 P\n0.962480 0.189612 0.943529 P\n0.112435 0.722564 0.702179 P\n0.612435 0.277436 0.702179 P\n0.911998 0.924961 0.274918 P\n0.411998 0.075039 0.274918 P\n0.697074 0.300783 0.386088 P\n0.197074 0.699217 0.386088 P\n0.259523 0.942209 0.925715 P\n0.759523 0.057791 0.925715 P\n0.893273 0.440461 0.406634 P\n0.393273 0.559539 0.406634 P\n0.851989 0.077487 0.608277 P\n0.351989 0.922513 0.608277 P\n0.973455 0.689430 0.050668 P\n0.473455 0.310570 0.050668 P\n0.697167 0.102364 0.474510 P\n0.197167 0.897636 0.474510 P\n0.045102 0.223801 0.627611 P\n0.545102 0.776199 0.627611 P\n0.467257 0.613881 0.854980 P\n0.967257 0.386119 0.854980 P\n0.092708 0.913705 0.798667 P\n0.592708 0.086295 0.798667 P\n0.767594 0.563519 0.064200 P\n0.267594 0.436481 0.064200 P\n0.028060 0.882802 0.143298 P\n0.528060 0.117198 0.143298 P\n0.235154 0.484689 0.738750 O\n0.735154 0.515311 0.738750 O\n0.016386 0.298015 0.554591 O\n0.516386 0.701985 0.554591 O\n0.335544 0.837010 0.912616 O\n0.835544 0.162990 0.912616 O\n0.844605 0.027393 0.275885 O\n0.344605 0.972607 0.275885 O\n0.924381 0.982879 0.593952 O\n0.424381 0.017121 0.593952 O\n0.147784 0.396782 0.480246 O\n0.647784 0.603218 0.480246 O\n0.330533 0.039388 0.948112 O\n0.830533 0.960612 0.948112 O\n0.642399 0.537789 0.257699 O\n0.142399 0.462211 0.257699 O\n0.022525 0.753495 0.123904 O\n0.522525 0.246505 0.123904 O\n0.001371 0.948742 0.075479 O\n0.501371 0.051258 0.075479 O\n0.557121 0.570885 0.814677 O\n0.057121 0.429115 0.814677 O\n0.952321 0.467823 0.487646 O\n0.452321 0.532177 0.487646 O\n0.033984 0.583434 0.051300 O\n0.533984 0.416566 0.051300 O\n0.531399 0.911672 0.947500 O\n0.031399 0.088328 0.947500 O\n0.021373 0.919854 0.320030 O\n0.521373 0.080146 0.320030 O\n0.977106 0.401847 0.358916 O\n0.477106 0.598153 0.358916 O\n0.442709 0.552776 0.921837 O\n0.942709 0.447224 0.921837 O\n0.729796 0.038817 0.410609 O\n0.229796 0.961183 0.410609 O\n0.923588 0.180976 0.641611 O\n0.423588 0.819024 0.641611 O\n0.819470 0.534728 0.384095 O\n0.319470 0.465272 0.384095 O\n0.142149 0.797824 0.774993 O\n0.642149 0.202176 0.774993 O\n0.113744 0.129239 0.608070 O\n0.613744 0.870761 0.608070 O\n0.234661 0.680829 0.689201 O\n0.734661 0.319171 0.689201 O\n0.842846 0.820029 0.297569 O\n0.342846 0.179971 0.297569 O\n0.758463 0.060535 0.652010 O\n0.258463 0.939465 0.652010 O\n0.608178 0.057229 0.514965 O\n0.108178 0.942771 0.514965 O\n0.656699 0.224039 0.448976 O\n0.156699 0.775961 0.448976 O\n0.830808 0.461920 0.050845 O\n0.330808 0.538080 0.050845 O\n0.400618 0.561098 0.679303 O\n0.900618 0.438902 0.679303 O\n0.008853 0.889966 0.850213 O\n0.508853 0.110034 0.850213 O\n0.202990 0.966285 0.844291 O\n0.702990 0.033715 0.844291 O\n0.044834 0.628743 0.724236 O\n0.544834 0.371257 0.724236 O\n0.743715 0.556658 0.148394 O\n0.243715 0.443342 0.148394 O\n0.543733 0.623550 0.139769 O\n0.043733 0.376450 0.139769 O\n0.463174 0.742932 0.011307 O\n0.963174 0.257068 0.011307 O\n0.924361 0.896941 0.190044 O\n0.424361 0.103059 0.190044 O\n0.092084 0.486590 0.597338 O\n0.592084 0.513410 0.597338 O\n0.499951 0.739488 0.877217 O\n-0.000049 0.260512 0.877217 O\n0.972817 0.761173 0.985024 O\n0.472817 0.238827 0.985024 O\n0.648262 0.900109 0.274110 O\n0.148262 0.099891 0.274110 O\n0.846458 0.670917 0.065865 O\n0.346458 0.329083 0.065865 O\n0.664895 0.591971 0.015380 O\n0.164895 0.408029 0.015380 O\n0.687093 0.727282 0.351590 O\n0.187093 0.272718 0.351590 O\n0.064555 0.985799 0.734393 O\n0.564555 0.014201 0.734393 O\n0.806806 0.129526 0.528262 O\n0.306806 0.870474 0.528262 O\n0.712045 0.232307 0.320181 O\n0.212045 0.767693 0.320181 O\n0.089708 0.295233 0.689662 O\n0.589708 0.704767 0.689662 O\n0.354159 0.631584 0.802834 O\n0.854159 0.368416 0.802834 O\n0.135834 0.900981 0.189329 O\n0.635834 0.099019 0.189329 O\n0.068295 0.792935 0.639349 O\n0.568295 0.207065 0.639349 O\n0.175437 0.905286 0.973771 O\n0.675437 0.094714 0.973771 O\n0.697176 0.726383 0.213311 O\n0.197176 0.273617 0.213311 O\n0.622403 0.397307 0.380143 O\n0.122403 0.602693 0.380143 O\n0.819627 0.334376 0.423598 O\n0.319627 0.665624 0.423598 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"P",
"O"
],
"chemical_system": "Cs-Mg-O-P",
"density": 2.853606949697539,
"density_atomic": 0.061043248089470384,
"volume": 2752.147129421494,
"volume_molar": 9.865367503337009,
"formula_full": "Cs12 Mg12 P36 O108",
"formula_reduced": "CsMg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1231.23654059,
"energy_per_atom": -7.3287889320833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1157.04054059,
"band_gap": 4.8517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.148000Z",
"spacegroup": 7
}
]
}