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{
"id": "mp-1211926",
"created_at": "2022-09-04T14:45:26.341898Z",
"structure_string": "Rb16 Ta16 Si16 O88\n1.0\n7.387730 0.000000 0.000000\n0.000000 7.387730 0.000000\n0.000000 0.000000 39.693103\nRb Ta Si O\n16 16 16 88\ndirect\n0.030145 0.030145 0.375000 Rb\n0.969855 0.969855 0.875000 Rb\n0.969855 0.030145 0.625000 Rb\n0.030145 0.969855 0.125000 Rb\n0.014360 0.473729 0.074094 Rb\n0.985640 0.526271 0.574094 Rb\n0.526271 0.014360 0.324094 Rb\n0.985640 0.473729 0.925906 Rb\n0.473729 0.985640 0.824094 Rb\n0.014360 0.526271 0.425906 Rb\n0.473729 0.014360 0.675906 Rb\n0.526271 0.985640 0.175906 Rb\n0.500000 0.383929 0.000000 Rb\n0.500000 0.616071 0.500000 Rb\n0.616071 0.500000 0.250000 Rb\n0.383929 0.500000 0.750000 Rb\n0.266603 0.497681 0.160235 Ta\n0.733397 0.502319 0.660235 Ta\n0.502319 0.266603 0.410235 Ta\n0.733397 0.497681 0.839765 Ta\n0.497681 0.733397 0.910235 Ta\n0.266603 0.502319 0.339765 Ta\n0.497681 0.266603 0.589765 Ta\n0.502319 0.733397 0.089765 Ta\n0.502745 0.239223 0.092914 Ta\n0.497255 0.760777 0.592914 Ta\n0.760777 0.502745 0.342914 Ta\n0.497255 0.239223 0.907086 Ta\n0.239223 0.497255 0.842914 Ta\n0.502745 0.760777 0.407086 Ta\n0.239223 0.502745 0.657086 Ta\n0.760777 0.497255 0.157086 Ta\n0.005679 0.221053 0.209703 Si\n0.994321 0.778947 0.709703 Si\n0.778947 0.005679 0.459703 Si\n0.994321 0.221053 0.790297 Si\n0.221053 0.994321 0.959703 Si\n0.005679 0.778947 0.290297 Si\n0.221053 0.005679 0.540297 Si\n0.778947 0.994321 0.040297 Si\n0.005691 0.216421 0.291447 Si\n0.994309 0.783579 0.791447 Si\n0.783579 0.005691 0.541447 Si\n0.994309 0.216421 0.708553 Si\n0.216421 0.994309 0.041447 Si\n0.005691 0.783579 0.208553 Si\n0.216421 0.005691 0.458553 Si\n0.783579 0.994309 0.958553 Si\n0.299382 0.176721 0.058686 O\n0.700618 0.823279 0.558686 O\n0.823279 0.299382 0.308686 O\n0.700618 0.176721 0.941314 O\n0.176721 0.700618 0.808686 O\n0.299382 0.823279 0.441314 O\n0.176721 0.299382 0.691314 O\n0.823279 0.700618 0.191314 O\n0.322376 0.304597 0.127041 O\n0.677624 0.695403 0.627041 O\n0.695403 0.322376 0.377041 O\n0.677624 0.304597 0.872959 O\n0.304597 0.677624 0.877041 O\n0.322376 0.695403 0.372959 O\n0.304597 0.322376 0.622959 O\n0.695403 0.677624 0.122959 O\n0.008182 0.003016 0.200612 O\n0.991818 0.996984 0.700612 O\n0.996984 0.008182 0.450612 O\n0.991818 0.003016 0.799388 O\n0.003016 0.991818 0.950612 O\n0.008182 0.996984 0.299388 O\n0.003016 0.008182 0.549388 O\n0.996984 0.991818 0.049388 O\n0.246730 0.005905 0.000709 O\n0.753270 0.994095 0.500709 O\n0.994095 0.246730 0.250709 O\n0.753270 0.005905 0.999291 O\n0.005905 0.753270 0.750709 O\n0.246730 0.994095 0.499291 O\n0.005905 0.246730 0.749291 O\n0.994095 0.753270 0.249291 O\n0.693521 0.177491 0.056709 O\n0.306479 0.822509 0.556709 O\n0.822509 0.693521 0.306709 O\n0.306479 0.177491 0.943291 O\n0.177491 0.306479 0.806709 O\n0.693521 0.822509 0.443291 O\n0.177491 0.693521 0.693291 O\n0.822509 0.306479 0.193291 O\n0.695081 0.695081 0.375000 O\n0.304919 0.304919 0.875000 O\n0.304919 0.695081 0.625000 O\n0.695081 0.304919 0.125000 O\n0.497788 0.487090 0.072762 O\n0.502212 0.512910 0.572762 O\n0.512910 0.497788 0.322762 O\n0.502212 0.487090 0.927238 O\n0.487090 0.502212 0.822762 O\n0.497788 0.512910 0.427238 O\n0.487090 0.497788 0.677238 O\n0.512910 0.502212 0.177238 O\n0.321755 0.321755 0.375000 O\n0.678245 0.678245 0.875000 O\n0.678245 0.321755 0.625000 O\n0.321755 0.678245 0.125000 O\n0.397279 0.083779 0.248678 O\n0.602721 0.916221 0.748678 O\n0.916221 0.397279 0.498678 O\n0.602721 0.083779 0.751322 O\n0.083779 0.602721 0.998678 O\n0.397279 0.916221 0.251322 O\n0.083779 0.397279 0.501322 O\n0.916221 0.602721 0.001322 O\n0.190804 0.309013 0.194721 O\n0.809196 0.690987 0.694721 O\n0.690987 0.190804 0.444721 O\n0.809196 0.309013 0.805279 O\n0.309013 0.809196 0.944721 O\n0.190804 0.690987 0.305279 O\n0.309013 0.190804 0.555279 O\n0.690987 0.809196 0.055279 O\n0.011458 0.496433 0.143537 O\n0.988542 0.503567 0.643537 O\n0.503567 0.011458 0.393537 O\n0.988542 0.496433 0.856463 O\n0.496433 0.988542 0.893537 O\n0.011458 0.503567 0.356463 O\n0.496433 0.011458 0.606463 O\n0.503567 0.988542 0.106463 O\n0.190633 0.299760 0.307564 O\n0.809367 0.700240 0.807564 O\n0.700240 0.190633 0.557564 O\n0.809367 0.299760 0.692436 O\n0.299760 0.809367 0.057564 O\n0.190633 0.700240 0.192436 O\n0.299760 0.190633 0.442436 O\n0.700240 0.809367 0.942436 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-Ta",
"density": 4.690952460470601,
"density_atomic": 0.06277718355303573,
"volume": 2166.392187459379,
"volume_molar": 9.592881392826975,
"formula_full": "Rb16 Ta16 Si16 O88",
"formula_reduced": "Rb2Ta2Si2O11",
"formula_anonymous": "A2B2C2D11",
"energy": -1093.3574477899997,
"energy_per_atom": -8.039392998455881,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1079.18944779,
"band_gap": 0.5166999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0416156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.290000Z",
"spacegroup": 91
},
{
"id": "mp-1223102",
"created_at": "2022-09-04T14:40:43.120196Z",
"structure_string": "Li7 C120\n1.0\n9.075010 0.000000 0.000000\n0.000000 9.401414 0.000000\n0.000000 0.078687 15.028705\nLi C\n7 120\ndirect\n0.500000 0.915250 0.748545 Li\n0.000000 0.414487 0.249474 Li\n0.000000 0.586183 0.749975 Li\n0.500000 0.085484 0.251218 Li\n0.500000 0.529665 0.127782 Li\n0.500000 0.470616 0.872523 Li\n0.000000 0.970681 0.377044 Li\n0.580349 0.203858 0.634928 C\n0.080436 0.704545 0.134978 C\n0.080215 0.295868 0.865322 C\n0.580446 0.795941 0.364995 C\n0.919785 0.295868 0.865322 C\n0.419554 0.795941 0.364995 C\n0.419651 0.203858 0.634928 C\n0.919564 0.704545 0.134978 C\n0.158463 0.944888 0.787781 C\n0.658925 0.445028 0.287476 C\n0.659128 0.555215 0.712577 C\n0.158888 0.055102 0.212357 C\n0.340872 0.555215 0.712577 C\n0.841112 0.055102 0.212357 C\n0.841537 0.944888 0.787781 C\n0.341075 0.445028 0.287476 C\n0.257500 0.743887 0.917399 C\n0.757343 0.244638 0.417369 C\n0.756120 0.754303 0.582133 C\n0.258027 0.256241 0.082742 C\n0.243880 0.754303 0.582133 C\n0.741973 0.256241 0.082742 C\n0.742500 0.743887 0.917399 C\n0.242657 0.244638 0.417369 C\n0.630655 0.148884 0.552240 C\n0.131077 0.648181 0.052725 C\n0.131070 0.352090 0.947753 C\n0.630835 0.851839 0.447335 C\n0.868930 0.352090 0.947753 C\n0.369165 0.851839 0.447335 C\n0.369345 0.148884 0.552240 C\n0.868923 0.648181 0.052725 C\n0.657106 0.313223 0.678740 C\n0.156908 0.814038 0.178727 C\n0.156410 0.186033 0.821785 C\n0.656923 0.686211 0.321311 C\n0.843590 0.186033 0.821785 C\n0.343077 0.686211 0.321311 C\n0.342894 0.313223 0.678740 C\n0.843092 0.814038 0.178727 C\n0.335036 0.872964 0.904002 C\n0.835346 0.372858 0.403816 C\n0.834849 0.626977 0.596029 C\n0.335360 0.127393 0.096003 C\n0.165151 0.626977 0.596029 C\n0.664640 0.127393 0.096003 C\n0.664964 0.872964 0.904002 C\n0.164654 0.372858 0.403816 C\n0.834237 0.323801 0.556965 C\n0.335660 0.822801 0.057204 C\n0.335528 0.177135 0.942812 C\n0.835380 0.676994 0.442820 C\n0.664472 0.177135 0.942812 C\n0.164620 0.676994 0.442820 C\n0.165763 0.323801 0.556965 C\n0.664340 0.822801 0.057204 C\n0.578876 0.423968 0.725347 C\n0.079167 0.924309 0.226169 C\n0.077906 0.075392 0.775801 C\n0.579253 0.575872 0.274104 C\n0.922094 0.075392 0.775801 C\n0.420747 0.575872 0.274104 C\n0.421124 0.423968 0.725347 C\n0.920833 0.924309 0.226169 C\n0.500000 0.085749 0.499319 C\n0.000000 0.585295 0.999754 C\n0.000000 0.414918 0.000702 C\n0.500000 0.914888 0.500426 C\n0.079327 0.817824 0.801159 C\n0.579497 0.317656 0.301039 C\n0.579368 0.682352 0.698857 C\n0.079491 0.182277 0.198607 C\n0.420632 0.682352 0.698857 C\n0.920509 0.182277 0.198607 C\n0.920673 0.817824 0.801159 C\n0.420503 0.317656 0.301039 C\n0.126508 0.715801 0.868220 C\n0.626614 0.215523 0.367502 C\n0.626409 0.784232 0.631970 C\n0.126778 0.284415 0.132130 C\n0.373591 0.784232 0.631970 C\n0.873222 0.284415 0.132130 C\n0.873492 0.715801 0.868220 C\n0.373386 0.215523 0.367502 C\n0.000000 0.649481 0.906949 C\n0.500000 0.149732 0.406461 C\n0.500000 0.850700 0.593262 C\n0.000000 0.350250 0.093296 C\n0.786412 0.374713 0.638398 C\n0.286518 0.875076 0.138258 C\n0.286389 0.125146 0.861894 C\n0.786598 0.625100 0.361570 C\n0.713611 0.125146 0.861894 C\n0.213402 0.625100 0.361570 C\n0.213588 0.374713 0.638398 C\n0.713482 0.875076 0.138258 C\n0.412086 0.916930 0.989310 C\n0.911874 0.417073 0.489355 C\n0.912109 0.583079 0.510707 C\n0.412112 0.083153 0.010640 C\n0.087891 0.583079 0.510707 C\n0.587888 0.083153 0.010640 C\n0.587914 0.916930 0.989310 C\n0.088126 0.417073 0.489355 C\n0.753275 0.213903 0.512828 C\n0.254910 0.712079 0.013083 C\n0.254782 0.288213 0.987108 C\n0.754016 0.786899 0.487100 C\n0.745218 0.288213 0.987108 C\n0.245984 0.786899 0.487100 C\n0.246725 0.213903 0.512828 C\n0.745090 0.712079 0.013083 C\n0.290944 0.973218 0.838880 C\n0.791787 0.473517 0.338264 C\n0.791288 0.526481 0.661650 C\n0.291581 0.026673 0.161361 C\n0.208712 0.526481 0.661650 C\n0.708419 0.026673 0.161361 C\n0.709056 0.973218 0.838880 C\n0.208213 0.473517 0.338264 C\n",
"nsites": 127,
"nelements": 2,
"elements": [
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"C"
],
"chemical_system": "C-Li",
"density": 1.9294605999492134,
"density_atomic": 0.09904712439053612,
"volume": 1282.2179420297714,
"volume_molar": 6.080076324331341,
"formula_full": "Li7 C120",
"formula_reduced": "Li7C120",
"formula_anonymous": "A7B120",
"energy": -1079.18772322,
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"updated_at": "2021-11-28T01:35:09.245000Z",
"spacegroup": 6
},
{
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{
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Tl\n0.486279 0.166172 0.480791 Tl\n0.519209 0.986279 0.333828 Tl\n0.980791 0.013721 0.833828 Tl\n0.019209 0.513721 0.666172 Tl\n0.480791 0.486279 0.166172 Tl\n0.333828 0.519209 0.986279 Tl\n0.833828 0.980791 0.013721 Tl\n0.666172 0.019209 0.513721 Tl\n0.166172 0.480791 0.486279 Tl\n0.323364 0.676636 0.176636 Pb\n0.676636 0.176636 0.323364 Pb\n0.176636 0.323364 0.676636 Pb\n0.823364 0.823364 0.823364 Pb\n0.676636 0.323364 0.823364 Pb\n0.323364 0.823364 0.676636 Pb\n0.823364 0.676636 0.323364 Pb\n0.176636 0.176636 0.176636 Pb\n0.145966 0.509118 0.298400 S\n0.854034 0.009118 0.201600 S\n0.354034 0.490882 0.798400 S\n0.645966 0.990882 0.701600 S\n0.298400 0.145966 0.509118 S\n0.201600 0.854034 0.009118 S\n0.798400 0.354034 0.490882 S\n0.701600 0.645966 0.990882 S\n0.509118 0.298400 0.145966 S\n0.009118 0.201600 0.854034 S\n0.490882 0.798400 0.354034 S\n0.990882 0.701600 0.645966 S\n0.854034 0.490882 0.701600 S\n0.145966 0.990882 0.798400 S\n0.645966 0.509118 0.201600 S\n0.354034 0.009118 0.298400 S\n0.701600 0.854034 0.490882 S\n0.798400 0.145966 0.990882 S\n0.201600 0.645966 0.509118 S\n0.298400 0.354034 0.009118 S\n0.490882 0.701600 0.854034 S\n0.990882 0.798400 0.145966 S\n0.509118 0.201600 0.645966 S\n0.009118 0.298400 0.354034 S\n0.001756 0.509514 0.144253 S\n0.998244 0.009514 0.355747 S\n0.498244 0.490486 0.644253 S\n0.501756 0.990486 0.855747 S\n0.144253 0.001756 0.509514 S\n0.355747 0.998244 0.009514 S\n0.644253 0.498244 0.490486 S\n0.855747 0.501756 0.990486 S\n0.509514 0.144253 0.001756 S\n0.009514 0.355747 0.998244 S\n0.490486 0.644253 0.498244 S\n0.990486 0.855747 0.501756 S\n0.998244 0.490486 0.855747 S\n0.001756 0.990486 0.644253 S\n0.501756 0.509514 0.355747 S\n0.498244 0.009514 0.144253 S\n0.855747 0.998244 0.490486 S\n0.644253 0.001756 0.990486 S\n0.355747 0.501756 0.509514 S\n0.144253 0.498244 0.009514 S\n0.490486 0.855747 0.998244 S\n0.990486 0.644253 0.001756 S\n0.509514 0.355747 0.501756 S\n0.009514 0.144253 0.498244 S\n0.291266 0.525206 0.155963 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"elements": [
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"Tl",
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],
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"density": 7.3411733606896785,
"density_atomic": 0.037414803506768686,
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"formula_reduced": "Hf7Tl18Pb2S25",
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"energy": -1127.67504012,
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"updated_at": "2021-11-28T01:37:25.123000Z",
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},
{
"id": "mp-1197129",
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0.800711 Se\n0.500992 0.866871 0.199289 Se\n0.501139 0.354351 0.186228 Se\n0.001139 0.145649 0.813772 Se\n0.498861 0.645649 0.813772 Se\n0.998861 0.854351 0.186228 Se\n0.793843 0.240856 0.074162 Se\n0.293843 0.259144 0.925838 Se\n0.206157 0.759144 0.925838 Se\n0.706157 0.740856 0.074162 Se\n0.257654 0.847948 0.324827 Se\n0.757654 0.652052 0.675173 Se\n0.742346 0.152052 0.675173 Se\n0.242346 0.347948 0.324827 Se\n0.452843 0.846346 0.452685 Se\n0.952843 0.653654 0.547315 Se\n0.547157 0.153654 0.547315 Se\n0.047157 0.346346 0.452685 Se\n0.956476 0.857674 0.440608 Se\n0.456476 0.642326 0.559392 Se\n0.043524 0.142326 0.559392 Se\n0.543524 0.357674 0.440608 Se\n0.443268 0.662629 0.306852 Se\n0.943268 0.837371 0.693148 Se\n0.556732 0.337371 0.693148 Se\n0.056732 0.162629 0.306852 Se\n0.176273 0.666961 0.425870 Se\n0.676273 0.833039 0.574130 Se\n0.823727 0.333039 0.574130 Se\n0.323727 0.166961 0.425870 Se\n0.943412 0.675166 0.307803 Se\n0.443412 0.824834 0.692197 Se\n0.056588 0.324834 0.692197 Se\n0.556588 0.175166 0.307803 Se\n0.745413 0.274228 0.909430 O\n0.245413 0.225772 0.090570 O\n0.254587 0.725772 0.090570 O\n0.754587 0.774228 0.909430 O\n0.473247 0.698822 0.191754 O\n0.973247 0.801178 0.808246 O\n0.526753 0.301178 0.808246 O\n0.026753 0.198822 0.191754 O\n0.188971 0.563462 0.187759 O\n0.688971 0.936538 0.812241 O\n0.811029 0.436538 0.812241 O\n0.311029 0.063462 0.187759 O\n0.459760 0.572167 0.070584 O\n0.959760 0.927833 0.929416 O\n0.540240 0.427833 0.929416 O\n0.040240 0.072167 0.070584 O\n0.966404 0.579642 0.068775 O\n0.466404 0.920358 0.931225 O\n0.033596 0.420358 0.931225 O\n0.533596 0.079642 0.068775 O\n0.963070 0.697892 0.189218 O\n0.463070 0.802108 0.810782 O\n0.036930 0.302108 0.810782 O\n0.536930 0.197892 0.189218 O\n0.722112 0.636670 0.409802 O\n0.222112 0.863330 0.590198 O\n0.277888 0.363330 0.590198 O\n0.777888 0.136670 0.409802 O\n0.786263 0.874743 0.312158 O\n0.286263 0.625257 0.687842 O\n0.213737 0.125257 0.687842 O\n0.713737 0.374743 0.312158 O\n0.042402 0.002543 0.306939 O\n0.542402 0.497457 0.693061 O\n0.957598 0.997457 0.693061 O\n0.457598 0.502543 0.306939 O\n0.038549 0.012098 0.430823 O\n0.538549 0.487902 0.569177 O\n0.961451 0.987902 0.569177 O\n0.461451 0.512098 0.430823 O\n0.536555 0.013983 0.311100 O\n0.036555 0.486017 0.688900 O\n0.463445 0.986017 0.688900 O\n0.963445 0.513983 0.311100 O\n0.541073 0.000068 0.428931 O\n0.041073 0.499932 0.571069 O\n0.458927 -0.000068 0.571069 O\n0.958927 0.500068 0.428931 O\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:35:20.253000Z",
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},
{
"id": "mp-1199124",
"created_at": "2022-09-04T14:44:03.935977Z",
"structure_string": "Na4 Al8 H72 S16 N16 Cl4 O72\n1.0\n-0.000000 0.000000 11.409242\n-9.192133 9.192133 5.704621\n-9.192133 -9.192133 5.704621\nNa Al H S N Cl O\n4 8 72 16 16 4 72\ndirect\n0.125000 0.750000 0.250000 Na\n0.625000 0.750000 0.250000 Na\n0.375000 0.250000 0.750000 Na\n0.875000 0.250000 0.750000 Na\n0.427682 0.250000 0.144636 Al\n0.322318 0.855364 0.750000 Al\n0.177682 0.750000 0.644636 Al\n0.072318 0.355364 0.250000 Al\n0.572318 0.750000 0.855364 Al\n0.677682 0.144636 0.250000 Al\n0.822318 0.250000 0.355364 Al\n0.927682 0.644636 0.750000 Al\n0.894493 0.516857 0.413572 H\n0.324922 0.586428 0.483143 H\n0.911350 0.483143 0.913572 H\n0.808065 0.086428 0.516857 H\n0.105507 0.483143 0.586428 H\n0.675078 0.413572 0.516857 H\n0.088650 0.516857 0.086428 H\n0.191935 0.913572 0.483143 H\n0.394493 0.913572 0.016857 H\n0.824922 0.983143 0.086428 H\n0.411350 0.413572 0.983143 H\n0.308065 0.016857 0.586428 H\n0.605507 0.086428 0.983143 H\n0.175078 0.016857 0.913572 H\n0.588650 0.586428 0.016857 H\n0.691935 0.983143 0.413572 H\n0.906441 0.632953 0.394043 H\n0.433437 0.605957 0.367047 H\n0.039394 0.367047 0.894043 H\n0.800484 0.105957 0.632953 H\n0.093559 0.367047 0.605957 H\n0.566563 0.394043 0.632953 H\n0.960606 0.632953 0.105957 H\n0.199516 0.894043 0.367047 H\n0.406441 0.894043 0.132953 H\n0.933437 0.867047 0.105957 H\n0.539394 0.394043 0.867047 H\n0.300484 0.132953 0.605957 H\n0.593559 0.105957 0.867047 H\n0.066563 0.132953 0.894043 H\n0.460606 0.605957 0.132953 H\n0.699516 0.867047 0.394043 H\n0.750008 0.624310 0.463562 H\n0.337881 0.536438 0.375690 H\n0.874318 0.375690 0.963562 H\n0.713571 0.036438 0.624310 H\n0.249992 0.375690 0.536438 H\n0.662119 0.463562 0.624310 H\n0.125682 0.624310 0.036438 H\n0.286429 0.963562 0.375690 H\n0.250008 0.963562 0.124310 H\n0.837881 0.875690 0.036438 H\n0.374318 0.463562 0.875690 H\n0.213571 0.124310 0.536438 H\n0.749992 0.036438 0.875690 H\n0.162119 0.124310 0.963562 H\n0.625682 0.536438 0.124310 H\n0.786429 0.875690 0.463562 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S\n0.961919 0.024540 0.276219 S\n0.738138 0.223781 0.024540 S\n0.486459 0.975460 0.776219 S\n0.237322 0.276219 0.024540 S\n0.038081 0.975460 0.723781 S\n0.261862 0.776219 0.975460 S\n0.513541 0.024540 0.223781 S\n0.855871 0.588509 0.446082 N\n0.390462 0.553918 0.411491 N\n0.944380 0.411491 0.946082 N\n0.801953 0.053918 0.588509 N\n0.144129 0.411491 0.553918 N\n0.609538 0.446082 0.588509 N\n0.055620 0.588509 0.053918 N\n0.198047 0.946082 0.411491 N\n0.355871 0.946082 0.088509 N\n0.890462 0.911491 0.053918 N\n0.444380 0.446082 0.911491 N\n0.301953 0.088509 0.553918 N\n0.644129 0.053918 0.911491 N\n0.109538 0.088509 0.946082 N\n0.555620 0.553918 0.088509 N\n0.698047 0.911491 0.446082 N\n0.875000 0.750000 0.250000 Cl\n0.375000 0.750000 0.250000 Cl\n0.125000 0.250000 0.750000 Cl\n0.625000 0.250000 0.750000 Cl\n0.372798 0.397910 0.138772 O\n0.409480 0.861228 0.602090 O\n0.270708 0.602090 0.638772 O\n0.011570 0.361228 0.397910 O\n0.627202 0.602090 0.861228 O\n0.590520 0.138772 0.397910 O\n0.729292 0.397910 0.361228 O\n0.988430 0.638772 0.602090 O\n0.872798 0.638772 0.897910 O\n0.909480 0.102090 0.361228 O\n0.770708 0.138772 0.102090 O\n0.511570 0.897910 0.861228 O\n0.127202 0.361228 0.102090 O\n0.090520 0.897910 0.638772 O\n0.229292 0.861228 0.897910 O\n0.488430 0.102090 0.138772 O\n0.294397 0.448374 0.317779 O\n0.560550 0.682221 0.551626 O\n0.242771 0.551626 0.817779 O\n0.112176 0.182221 0.448374 O\n0.705603 0.551626 0.682221 O\n0.439450 0.317779 0.448374 O\n0.757229 0.448374 0.182221 O\n0.887824 0.817779 0.551626 O\n0.794397 0.817779 0.948374 O\n0.060550 0.051626 0.182221 O\n0.742771 0.317779 0.051626 O\n0.612176 0.948374 0.682221 O\n0.205603 0.182221 0.051626 O\n0.939450 0.948374 0.817779 O\n0.257229 0.682221 0.948374 O\n0.387824 0.051626 0.317779 O\n0.125832 0.469714 0.243229 O\n0.338775 0.756771 0.530286 O\n0.095546 0.530286 0.743229 O\n0.869061 0.256771 0.469714 O\n0.874168 0.530286 0.756771 O\n0.661225 0.243229 0.469714 O\n0.904454 0.469714 0.256771 O\n0.130939 0.743229 0.530286 O\n0.625832 0.743229 0.969714 O\n0.838775 0.030286 0.256771 O\n0.595546 0.243229 0.030286 O\n0.369061 0.969714 0.756771 O\n0.374168 0.256771 0.030286 O\n0.161225 0.969714 0.743229 O\n0.404454 0.756771 0.969714 O\n0.630939 0.030286 0.243229 O\n0.259855 0.577279 0.183290 O\n0.520424 0.816710 0.422721 O\n0.337134 0.422721 0.683290 O\n0.943145 0.316710 0.577279 O\n0.740145 0.422721 0.816710 O\n0.479576 0.183290 0.577279 O\n0.662866 0.577279 0.316710 O\n0.056855 0.683290 0.422721 O\n0.759855 0.683290 0.077279 O\n0.020424 0.922721 0.316710 O\n0.837134 0.183290 0.922721 O\n0.443145 0.077279 0.816710 O\n0.240145 0.316710 0.922721 O\n0.979576 0.077279 0.683290 O\n0.162866 0.816710 0.077279 O\n0.556855 0.922721 0.183290 O\n0.250000 0.261863 0.238137 O\n0.250000 0.761863 0.738137 O\n0.011863 0.738137 0.738137 O\n0.988137 0.261863 0.261863 O\n0.750000 0.738137 0.761863 O\n0.750000 0.238137 0.261863 O\n0.511863 0.238137 0.238137 O\n0.488137 0.761863 0.761863 O\n",
"nsites": 192,
"nelements": 7,
"elements": [
"Na",
"Al",
"H",
"S",
"N",
"Cl",
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],
"chemical_system": "Al-Cl-H-N-Na-O-S",
"density": 2.0767335962899813,
"density_atomic": 0.09958222876789767,
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"volume_molar": 6.047405078707535,
"formula_full": "Na4 Al8 H72 S16 N16 Cl4 O72",
"formula_reduced": "NaAl2H18S4N4ClO18",
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"energy": -1135.0134415599998,
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"updated_at": "2021-11-28T01:36:28.495000Z",
"spacegroup": 142
},
{
"id": "mp-1247570",
"created_at": "2022-09-04T14:46:06.327389Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O84\n1.0\n11.101411 -0.049670 -0.112334\n-0.067697 15.635276 -0.034148\n-0.109354 -0.022672 11.088522\nSr Ca Ti Mn O\n4 28 8 24 84\ndirect\n0.979106 0.120867 0.529038 Sr\n0.510441 0.385106 0.988317 Sr\n0.241199 0.387827 0.225311 Sr\n0.228908 0.124142 0.218700 Sr\n0.979330 0.115925 0.015651 Ca\n0.993593 0.622549 0.510872 Ca\n0.014716 0.619380 0.003029 Ca\n0.536561 0.117008 0.480475 Ca\n0.540759 0.119497 0.985725 Ca\n0.533487 0.629471 0.512451 Ca\n0.533156 0.623682 0.971762 Ca\n0.495500 0.380673 0.523409 Ca\n0.521677 0.854336 0.976577 Ca\n0.498902 0.861085 0.496380 Ca\n0.968090 0.394702 0.006355 Ca\n0.954556 0.388537 0.508695 Ca\n0.956601 0.870416 0.994791 Ca\n0.965156 0.865245 0.511607 Ca\n0.239237 0.406651 0.754976 Ca\n0.236594 0.879276 0.276874 Ca\n0.228798 0.856213 0.732214 Ca\n0.761297 0.394647 0.257319 Ca\n0.733716 0.388219 0.761684 Ca\n0.743911 0.858296 0.247324 Ca\n0.721591 0.864842 0.738571 Ca\n0.227659 0.113816 0.735122 Ca\n0.234093 0.621723 0.266583 Ca\n0.268094 0.627397 0.735335 Ca\n0.761165 0.114202 0.242754 Ca\n0.769548 0.126502 0.755395 Ca\n0.780502 0.622493 0.260264 Ca\n0.772854 0.624507 0.758534 Ca\n0.987479 0.992674 0.258750 Ti\n0.988791 0.990924 0.759624 Ti\n0.248788 0.979738 0.013289 Ti\n0.239990 0.997557 0.512684 Ti\n0.264383 0.239268 0.931936 Ti\n0.255983 0.244597 0.447757 Ti\n0.972574 0.253211 0.273505 Ti\n0.998033 0.260324 0.784741 Ti\n0.005453 0.501207 0.251894 Mn\n0.998097 0.501993 0.756410 Mn\n0.499811 0.986873 0.215798 Mn\n0.501310 0.996364 0.722212 Mn\n0.508775 0.492404 0.247196 Mn\n0.497281 0.503232 0.748623 Mn\n0.255079 0.521558 0.004104 Mn\n0.230623 0.495715 0.509588 Mn\n0.744478 0.994952 0.986681 Mn\n0.740973 0.994798 0.487699 Mn\n0.753425 0.505200 0.004986 Mn\n0.742545 0.501281 0.508495 Mn\n0.261256 0.748089 0.981756 Mn\n0.248949 0.742999 0.496063 Mn\n0.749881 0.250628 0.009367 Mn\n0.736910 0.248154 0.503314 Mn\n0.756406 0.744801 0.999124 Mn\n0.751999 0.746438 0.504297 Mn\n0.001719 0.751422 0.265004 Mn\n0.001442 0.747050 0.750094 Mn\n0.514170 0.258862 0.264111 Mn\n0.512908 0.248456 0.752297 Mn\n0.505019 0.752365 0.264022 Mn\n0.500262 0.745396 0.745518 Mn\n0.105508 0.772023 0.597347 O\n0.562781 0.248017 0.104304 O\n0.577766 0.248851 0.586747 O\n0.592767 0.760450 0.117228 O\n0.606073 0.763629 0.601695 O\n0.388043 0.197844 0.367485 O\n0.393526 0.182885 0.859569 O\n0.397453 0.706470 0.380815 O\n0.407170 0.730236 0.891362 O\n0.902515 0.244894 0.417831 O\n0.932945 0.245395 0.930520 O\n0.892540 0.732097 0.407042 O\n0.904316 0.731321 0.898597 O\n0.152989 0.252490 0.315496 O\n0.179601 0.258614 0.788222 O\n0.162932 0.749846 0.337361 O\n0.150332 0.737312 0.844463 O\n0.645260 0.212175 0.344753 O\n0.661776 0.234175 0.856875 O\n0.652234 0.725917 0.355924 O\n0.644810 0.731547 0.855152 O\n0.351768 0.754206 0.637726 O\n0.840319 0.261989 0.167652 O\n0.878653 0.263351 0.666976 O\n0.875134 0.772575 0.143671 O\n0.853972 0.774206 0.646976 O\n0.366196 0.517216 0.157954 O\n0.354595 0.495113 0.630873 O\n0.372137 0.041189 0.095664 O\n0.369716 0.045231 0.605421 O\n0.866799 0.491204 0.146148 O\n0.853074 0.477252 0.648151 O\n0.863769 0.975938 0.152819 O\n0.864370 0.982549 0.654185 O\n0.176890 0.015066 0.359176 O\n0.212005 0.993563 0.854603 O\n0.152453 0.498297 0.352685 O\n0.153941 0.527076 0.857868 O\n0.623341 0.021641 0.336378 O\n0.629724 0.034598 0.835490 O\n0.622807 0.526744 0.367495 O\n0.642682 0.513279 0.862990 O\n0.394200 0.516828 0.896375 O\n0.894164 0.011331 0.393943 O\n0.902107 0.005006 0.903174 O\n0.881069 0.510501 0.397203 O\n0.893470 0.518621 0.898549 O\n0.114925 0.483105 0.098250 O\n0.095205 0.471132 0.617993 O\n0.115497 0.984945 0.110539 O\n0.114567 0.987253 0.615918 O\n0.621878 0.486698 0.119683 O\n0.605813 0.485370 0.613343 O\n0.602649 0.980137 0.075839 O\n0.600580 0.979683 0.578776 O\n0.993787 0.372184 0.271232 O\n0.016397 0.378487 0.803850 O\n0.018350 0.877528 0.293670 O\n0.019063 0.875876 0.789924 O\n0.463143 0.377571 0.302187 O\n0.484900 0.376005 0.762386 O\n0.449999 0.871468 0.279132 O\n0.495593 0.871742 0.768651 O\n0.494413 0.623789 0.718160 O\n0.993960 0.127633 0.230438 O\n0.012176 0.120921 0.757433 O\n0.007425 0.629624 0.228794 O\n0.986357 0.625125 0.715384 O\n0.177837 0.163645 0.014397 O\n0.193216 0.163875 0.542612 O\n0.219687 0.648073 0.065548 O\n0.214450 0.617167 0.517549 O\n0.756882 0.122566 0.031450 O\n0.747277 0.123674 0.540201 O\n0.742873 0.625936 0.042101 O\n0.750267 0.625289 0.546012 O\n0.276562 0.352427 0.508115 O\n0.293002 0.338595 0.010165 O\n0.288751 0.888906 0.489218 O\n0.298818 0.869725 0.032787 O\n0.736651 0.371903 0.470068 O\n0.754438 0.376616 0.977782 O\n0.751467 0.870825 0.458014 O\n0.748569 0.870576 0.956052 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.898501707868287,
"density_atomic": 0.07690562307133553,
"volume": 1924.4366548167654,
"volume_molar": 7.830559742574388,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O84",
"formula_reduced": "SrCa7Ti2Mn6O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1174.63792823,
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"energy_uncorrected": -1076.89792823,
"band_gap": 0.0780999999999996,
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"total_magnetization": 96.0000009,
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"updated_at": "2021-11-28T01:37:19.481000Z",
"spacegroup": 1
},
{
"id": "mp-557362",
"created_at": "2022-09-04T14:46:21.968458Z",
"structure_string": "Al24 P24 O96\n1.0\n8.615347 0.000000 0.000000\n0.000000 14.086668 0.000000\n0.000000 0.000000 24.278019\nAl P O\n24 24 96\ndirect\n0.425992 0.212246 0.334052 Al\n0.925527 0.389422 0.056755 Al\n0.927623 0.217217 0.665260 Al\n0.427380 0.893044 0.229673 Al\n0.424724 0.405421 0.936751 Al\n0.927380 0.393044 0.270327 Al\n0.925992 0.712246 0.165948 Al\n0.925257 0.105454 0.230668 Al\n0.424724 0.594579 0.063249 Al\n0.927623 0.782783 0.334740 Al\n0.427623 0.717217 0.834740 Al\n0.425992 0.787754 0.665948 Al\n0.924724 0.094579 0.436751 Al\n0.927380 0.606956 0.729673 Al\n0.427380 0.106956 0.770327 Al\n0.924724 0.905421 0.563249 Al\n0.425257 0.605454 0.269332 Al\n0.427623 0.282783 0.165260 Al\n0.925992 0.287754 0.834052 Al\n0.425257 0.394546 0.730668 Al\n0.925527 0.610578 0.943245 Al\n0.425527 0.889422 0.443245 Al\n0.425527 0.110578 0.556755 Al\n0.925257 0.894546 0.769332 Al\n0.049210 0.105308 0.771444 P\n0.549210 0.605308 0.728556 P\n0.050494 0.213608 0.336728 P\n0.050494 0.786392 0.663272 P\n0.549670 0.103439 0.228442 P\n0.054614 0.596878 0.064012 P\n0.554614 0.903122 0.564012 P\n0.549407 0.782739 0.335941 P\n0.054011 0.888614 0.441816 P\n0.049670 0.603439 0.271558 P\n0.554614 0.096878 0.435988 P\n0.049407 0.717261 0.835941 P\n0.049210 0.894692 0.228556 P\n0.049407 0.282739 0.164059 P\n0.554011 0.611386 0.941816 P\n0.550494 0.286392 0.836728 P\n0.549210 0.394692 0.271444 P\n0.054614 0.403122 0.935988 P\n0.549670 0.896561 0.771558 P\n0.550494 0.713608 0.163272 P\n0.054011 0.111386 0.558184 P\n0.554011 0.388614 0.058184 P\n0.049670 0.396561 0.728442 P\n0.549407 0.217261 0.664059 P\n0.524259 0.132603 0.494918 O\n0.486560 0.492254 0.288570 O\n0.480272 0.314423 0.892431 O\n0.476861 0.686460 0.320905 O\n0.224518 0.391453 0.740071 O\n0.960896 0.127800 0.505041 O\n0.727008 0.626913 0.953673 O\n0.478522 0.633349 0.784504 O\n0.024259 0.367397 0.994918 O\n0.978522 0.133349 0.715496 O\n0.499419 0.316690 0.101272 O\n0.986560 0.007746 0.788570 O\n0.008043 0.671984 0.318552 O\n0.504665 0.677503 0.683868 O\n0.512810 0.823824 0.604570 O\n0.226370 0.273418 0.163722 O\n0.993047 0.310588 0.106475 O\n0.993047 0.689412 0.893525 O\n0.524259 0.867397 0.505082 O\n0.000801 0.359592 0.205776 O\n0.726097 0.399175 0.266167 O\n0.976861 0.186460 0.179095 O\n0.504665 0.322497 0.316132 O\n0.724518 0.891453 0.759929 O\n0.008043 0.328016 0.681448 O\n0.224518 0.608547 0.259929 O\n0.508043 0.828016 0.818552 O\n0.976861 0.813540 0.820905 O\n0.012810 0.676176 0.104570 O\n0.013304 0.862817 0.706785 O\n0.727008 0.373087 0.046327 O\n0.724518 0.108547 0.240071 O\n0.028221 0.990674 0.420355 O\n0.726561 0.276946 0.842964 O\n0.226097 0.100825 0.766167 O\n0.004665 0.177503 0.816132 O\n0.999419 0.816690 0.398728 O\n0.960250 0.370448 0.781305 O\n0.460250 0.870448 0.718695 O\n0.726766 0.070623 0.429676 O\n0.726097 0.600825 0.733833 O\n0.493047 0.189412 0.606475 O\n0.226561 0.223054 0.342964 O\n0.960250 0.629552 0.218695 O\n0.455589 0.991757 0.576636 O\n0.493047 0.810588 0.393525 O\n0.478522 0.366651 0.215496 O\n0.981127 0.690233 0.679899 O\n0.999419 0.183310 0.601272 O\n0.012810 0.323824 0.895430 O\n0.004665 0.822497 0.183868 O\n0.955589 0.508243 0.076636 O\n0.500801 0.859592 0.294224 O\n0.226097 0.899175 0.233833 O\n0.460250 0.129552 0.281305 O\n0.726370 0.226582 0.663722 O\n0.005021 0.497360 0.710734 O\n0.528221 0.509326 0.920355 O\n0.512810 0.176176 0.395430 O\n0.505021 0.997360 0.789266 O\n0.455589 0.008243 0.423364 O\n0.500801 0.140408 0.705776 O\n0.226370 0.726582 0.836278 O\n0.499419 0.683310 0.898728 O\n0.528221 0.490674 0.079645 O\n0.981127 0.309767 0.320101 O\n0.005021 0.502640 0.289266 O\n0.480272 0.685577 0.107569 O\n0.226766 0.570623 0.070324 O\n0.486560 0.507746 0.711430 O\n0.978522 0.866651 0.284504 O\n0.986560 0.992254 0.211430 O\n0.513304 0.362817 0.793215 O\n0.481127 0.809767 0.179899 O\n0.980272 0.814423 0.607569 O\n0.505021 0.002640 0.210734 O\n0.460896 0.372200 0.005041 O\n0.024259 0.632603 0.005082 O\n0.227008 0.873087 0.453673 O\n0.726370 0.773418 0.336278 O\n0.513304 0.637183 0.206785 O\n0.460896 0.627800 0.994959 O\n0.481127 0.190233 0.820101 O\n0.226766 0.429377 0.929676 O\n0.000801 0.640408 0.794224 O\n0.028221 0.009326 0.579645 O\n0.226561 0.776946 0.657036 O\n0.476861 0.313540 0.679095 O\n0.960896 0.872200 0.494959 O\n0.013304 0.137183 0.293215 O\n0.508043 0.171984 0.181448 O\n0.980272 0.185577 0.392431 O\n0.955589 0.491757 0.923364 O\n0.726766 0.929377 0.570324 O\n0.726561 0.723054 0.157036 O\n0.227008 0.126913 0.546327 O\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.649522231722895,
"density_atomic": 0.04887290923337399,
"volume": 2946.417601464704,
"volume_molar": 12.32204273177919,
"formula_full": "Al24 P24 O96",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1142.77835138,
"energy_per_atom": -7.935960773472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.82635138,
"band_gap": 5.5478000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.415000Z",
"spacegroup": 34
}
]
}