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{
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"formula_full": "Fe16 Mo24 O96",
"formula_reduced": "Fe2(MoO4)3",
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"updated_at": "2021-11-28T01:35:06.648000Z",
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{
"id": "mp-1199428",
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{
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"created_at": "2022-09-04T14:41:51.178810Z",
"structure_string": "Sr20 Ca12 Ti4 Mn28 O80\n1.0\n-0.001130 -0.013616 11.058226\n11.204486 0.005837 -0.001099\n-5.592762 15.846415 -5.546970\nSr Ca Ti Mn O\n20 12 4 28 80\ndirect\n0.307906 0.058271 0.607908 Sr\n0.309457 0.559016 0.608389 Sr\n0.807423 0.058832 0.608217 Sr\n0.807634 0.558619 0.609718 Sr\n0.197495 0.438848 0.388456 Sr\n0.199304 0.440219 0.891338 Sr\n0.697847 0.439260 0.388550 Sr\n0.698521 0.940919 0.387622 Sr\n0.699818 0.941230 0.890512 Sr\n0.059180 0.298830 0.608613 Sr\n0.059907 0.800930 0.609538 Sr\n0.559158 0.302267 0.610233 Sr\n0.558927 0.800016 0.609141 Sr\n0.448190 0.199185 0.388561 Sr\n0.448603 0.205081 0.891065 Sr\n0.446837 0.700158 0.388423 Sr\n0.443465 0.695755 0.890309 Sr\n0.947961 0.195828 0.387288 Sr\n0.947733 0.202927 0.890081 Sr\n0.949751 0.699793 0.388038 Sr\n0.305650 0.065832 0.108397 Ca\n0.309661 0.565865 0.107249 Ca\n0.804426 0.067737 0.108961 Ca\n0.801000 0.561280 0.108868 Ca\n0.198384 0.937112 0.393672 Ca\n0.195686 0.937330 0.892346 Ca\n0.697404 0.434630 0.893883 Ca\n0.054921 0.292404 0.109119 Ca\n0.059925 0.795953 0.110073 Ca\n0.554122 0.294698 0.107823 Ca\n0.549496 0.793077 0.109704 Ca\n0.952582 0.706320 0.894822 Ca\n0.009123 0.001386 0.004146 Ti\n0.007622 0.505588 0.006276 Ti\n0.503058 0.000144 0.000500 Ti\n0.756046 0.749192 0.003501 Ti\n0.003682 0.997300 0.496828 Mn\n0.003024 0.499482 0.498875 Mn\n0.502744 0.999743 0.498112 Mn\n0.506572 0.500334 0.003724 Mn\n0.504592 0.501045 0.499980 Mn\n0.255541 0.251549 0.003509 Mn\n0.252598 0.247744 0.496416 Mn\n0.255971 0.753476 0.003961 Mn\n0.254247 0.749753 0.498722 Mn\n0.757589 0.252759 0.004382 Mn\n0.753719 0.249676 0.499111 Mn\n0.754502 0.749202 0.499889 Mn\n0.107106 0.090525 0.246162 Mn\n0.111119 0.094216 0.750824 Mn\n0.109730 0.596963 0.246209 Mn\n0.108569 0.599880 0.751443 Mn\n0.605484 0.091205 0.242781 Mn\n0.610686 0.099814 0.749396 Mn\n0.608170 0.592160 0.246447 Mn\n0.619988 0.597630 0.754877 Mn\n0.356427 0.402195 0.246463 Mn\n0.364128 0.403726 0.749923 Mn\n0.353689 0.905271 0.249261 Mn\n0.362620 0.904078 0.752611 Mn\n0.858907 0.402126 0.247030 Mn\n0.861398 0.409510 0.757553 Mn\n0.860524 0.900812 0.243915 Mn\n0.868176 0.902189 0.752609 Mn\n0.125914 0.118766 0.491785 O\n0.126697 0.119095 0.991123 O\n0.124281 0.621614 0.493007 O\n0.121271 0.626022 0.990244 O\n0.625471 0.124028 0.494816 O\n0.626838 0.121686 0.996437 O\n0.624578 0.622472 0.492820 O\n0.633032 0.623120 0.991868 O\n0.134286 0.383534 0.014945 O\n0.130297 0.375375 0.503819 O\n0.137473 0.882695 0.014392 O\n0.131291 0.877481 0.503849 O\n0.640145 0.376849 0.014228 O\n0.629624 0.376040 0.502472 O\n0.640067 0.880030 0.017150 O\n0.629366 0.876583 0.502991 O\n0.371809 0.116815 0.490032 O\n0.374652 0.115108 0.992839 O\n0.374953 0.620534 0.492290 O\n0.373473 0.627391 0.998301 O\n0.876740 0.121112 0.494935 O\n0.879449 0.120535 0.995103 O\n0.874710 0.621415 0.493344 O\n0.876441 0.618064 0.987125 O\n0.383232 0.378753 0.014915 O\n0.380810 0.377381 0.503607 O\n0.388203 0.885002 0.016191 O\n0.379701 0.878748 0.503413 O\n0.886130 0.388224 0.013825 O\n0.880465 0.377535 0.503485 O\n0.891662 0.885238 0.015793 O\n0.880888 0.877293 0.503089 O\n0.084155 0.090815 0.128492 O\n0.077046 0.078874 0.635228 O\n0.076926 0.596426 0.126099 O\n0.071125 0.581750 0.635976 O\n0.577341 0.092046 0.129707 O\n0.572309 0.082454 0.634088 O\n0.585494 0.598000 0.137443 O\n0.577135 0.580834 0.633806 O\n0.436284 0.420697 0.361882 O\n0.444787 0.416624 0.865222 O\n0.438787 0.921590 0.363584 O\n0.451859 0.915613 0.877520 O\n0.935380 0.420250 0.362575 O\n0.947788 0.416923 0.872848 O\n0.943912 0.919317 0.365768 O\n0.951080 0.910812 0.875157 O\n0.334770 0.286073 0.139341 O\n0.324562 0.301503 0.635360 O\n0.328088 0.790288 0.141024 O\n0.321097 0.800536 0.630930 O\n0.840818 0.288432 0.139675 O\n0.826063 0.312245 0.643412 O\n0.837059 0.778645 0.125870 O\n0.824282 0.802508 0.633681 O\n0.184755 0.195509 0.362899 O\n0.189458 0.203742 0.862025 O\n0.190206 0.705800 0.367049 O\n0.191639 0.712750 0.862957 O\n0.682859 0.187579 0.356888 O\n0.691166 0.208362 0.862765 O\n0.685511 0.691512 0.361100 O\n0.705788 0.713851 0.876197 O\n0.423332 0.063483 0.240144 O\n0.437527 0.071379 0.752239 O\n0.428978 0.563278 0.239697 O\n0.437799 0.564067 0.751571 O\n0.924203 0.069070 0.239032 O\n0.937010 0.070975 0.751413 O\n0.924060 0.559669 0.239864 O\n0.935813 0.576825 0.760181 O\n0.179881 0.422471 0.240066 O\n0.186937 0.439546 0.752386 O\n0.176035 0.919390 0.248593 O\n0.184004 0.934983 0.759935 O\n0.675396 0.422816 0.240021 O\n0.687694 0.426916 0.760569 O\n0.673727 0.927257 0.238759 O\n0.690403 0.942083 0.752375 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.435367955846946,
"density_atomic": 0.07336035603429428,
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"volume_molar": 8.208985187019524,
"formula_full": "Sr20 Ca12 Ti4 Mn28 O80",
"formula_reduced": "Sr5Ca3TiMn7O20",
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"band_gap": 0.0,
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"total_magnetization": 115.5486799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.993000Z",
"spacegroup": 1
},
{
"id": "mp-1204271",
"created_at": "2022-09-04T14:46:19.544207Z",
"structure_string": "Hf28 Tl72 Pb8 S100\n1.0\n17.714951 0.000000 -0.000000\n0.000000 17.714951 0.000000\n-0.000000 -0.000000 17.714951\nHf Tl Pb S\n28 72 8 100\ndirect\n0.149975 0.512075 0.159344 Hf\n0.850025 0.012075 0.340656 Hf\n0.350025 0.487925 0.659344 Hf\n0.649975 0.987925 0.840656 Hf\n0.159344 0.149975 0.512075 Hf\n0.340656 0.850025 0.012075 Hf\n0.659344 0.350025 0.487925 Hf\n0.840656 0.649975 0.987925 Hf\n0.512075 0.159344 0.149975 Hf\n0.012075 0.340656 0.850025 Hf\n0.487925 0.659344 0.350025 Hf\n0.987925 0.840656 0.649975 Hf\n0.850025 0.487925 0.840656 Hf\n0.149975 0.987925 0.659344 Hf\n0.649975 0.512075 0.340656 Hf\n0.350025 0.012075 0.159344 Hf\n0.840656 0.850025 0.487925 Hf\n0.659344 0.149975 0.987925 Hf\n0.340656 0.649975 0.512075 Hf\n0.159344 0.350025 0.012075 Hf\n0.487925 0.840656 0.850025 Hf\n0.987925 0.659344 0.149975 Hf\n0.512075 0.340656 0.649975 Hf\n0.012075 0.159344 0.350025 Hf\n-0.000000 0.000000 0.500000 Hf\n-0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 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0.332554 Tl\n0.676327 0.655480 0.832554 Tl\n0.667446 0.323673 0.155480 Tl\n0.167446 0.176327 0.844520 Tl\n0.332554 0.823673 0.344520 Tl\n0.832554 0.676327 0.655480 Tl\n0.844520 0.332554 0.676327 Tl\n0.155480 0.832554 0.823673 Tl\n0.655480 0.667446 0.176327 Tl\n0.344520 0.167446 0.323673 Tl\n0.676327 0.844520 0.332554 Tl\n0.823673 0.155480 0.832554 Tl\n0.176327 0.655480 0.667446 Tl\n0.323673 0.344520 0.167446 Tl\n0.332554 0.676327 0.844520 Tl\n0.832554 0.823673 0.155480 Tl\n0.667446 0.176327 0.655480 Tl\n0.167446 0.323673 0.344520 Tl\n0.013721 0.666172 0.480791 Tl\n0.986279 0.166172 0.019209 Tl\n0.486279 0.333828 0.980791 Tl\n0.513721 0.833828 0.519209 Tl\n0.480791 0.013721 0.666172 Tl\n0.019209 0.986279 0.166172 Tl\n0.980791 0.486279 0.333828 Tl\n0.519209 0.513721 0.833828 Tl\n0.666172 0.480791 0.013721 Tl\n0.166172 0.019209 0.986279 Tl\n0.333828 0.980791 0.486279 Tl\n0.833828 0.519209 0.513721 Tl\n0.986279 0.333828 0.519209 Tl\n0.013721 0.833828 0.980791 Tl\n0.513721 0.666172 0.019209 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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 S\n0.708734 0.025206 0.344037 S\n0.208734 0.474794 0.655963 S\n0.791266 0.974794 0.844037 S\n0.155963 0.291266 0.525206 S\n0.344037 0.708734 0.025206 S\n0.655963 0.208734 0.474794 S\n0.844037 0.791266 0.974794 S\n0.525206 0.155963 0.291266 S\n0.025206 0.344037 0.708734 S\n0.474794 0.655963 0.208734 S\n0.974794 0.844037 0.791266 S\n0.708734 0.474794 0.844037 S\n0.291266 0.974794 0.655963 S\n0.791266 0.525206 0.344037 S\n0.208734 0.025206 0.155963 S\n0.844037 0.708734 0.474794 S\n0.655963 0.291266 0.974794 S\n0.344037 0.791266 0.525206 S\n0.155963 0.208734 0.025206 S\n0.474794 0.844037 0.708734 S\n0.974794 0.655963 0.291266 S\n0.525206 0.344037 0.791266 S\n0.025206 0.155963 0.208734 S\n0.344794 0.648630 0.365088 S\n0.655206 0.148630 0.134912 S\n0.155206 0.351370 0.865088 S\n0.844794 0.851370 0.634912 S\n0.365088 0.344794 0.648630 S\n0.134912 0.655206 0.148630 S\n0.865088 0.155206 0.351370 S\n0.634912 0.844794 0.851370 S\n0.648630 0.365088 0.344794 S\n0.148630 0.134912 0.655206 S\n0.351370 0.865088 0.155206 S\n0.851370 0.634912 0.844794 S\n0.655206 0.351370 0.634912 S\n0.344794 0.851370 0.865088 S\n0.844794 0.648630 0.134912 S\n0.155206 0.148630 0.365088 S\n0.634912 0.655206 0.351370 S\n0.865088 0.344794 0.851370 S\n0.134912 0.844794 0.648630 S\n0.365088 0.155206 0.148630 S\n0.351370 0.634912 0.655206 S\n0.851370 0.865088 0.344794 S\n0.648630 0.134912 0.844794 S\n0.148630 0.365088 0.155206 S\n0.500000 0.500000 -0.000000 S\n0.500000 -0.000000 0.500000 S\n-0.000000 0.500000 0.500000 S\n-0.000000 0.000000 -0.000000 S\n",
"nsites": 208,
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"elements": [
"Hf",
"Tl",
"Pb",
"S"
],
"chemical_system": "Hf-Pb-S-Tl",
"density": 7.3411733606896785,
"density_atomic": 0.037414803506768686,
"volume": 5559.296869282525,
"volume_molar": 16.095609746849366,
"formula_full": "Hf28 Tl72 Pb8 S100",
"formula_reduced": "Hf7Tl18Pb2S25",
"formula_anonymous": "A2B7C18D25",
"energy": -1127.67504012,
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"updated_at": "2021-11-28T01:37:25.123000Z",
"spacegroup": 205
},
{
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"elements": [
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"updated_at": "2021-11-28T01:34:51.464000Z",
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},
{
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},
{
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}
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}