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{
"id": "mp-707710",
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"structure_string": "Sr2 Mg2 U2 H48 C6 O46\n1.0\n14.826180 0.000000 0.000000\n0.000000 6.551277 0.000000\n0.000000 1.937257 11.200661\nSr Mg U H C O\n2 2 2 48 6 46\ndirect\n0.250000 0.211637 0.590213 Sr\n0.750000 0.788363 0.409787 Sr\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.449329 0.217454 U\n0.750000 0.550671 0.782546 U\n0.250000 0.879476 0.398732 H\n0.750000 0.120524 0.601268 H\n0.250000 0.746298 0.526704 H\n0.750000 0.253702 0.473296 H\n0.250000 0.880954 0.816720 H\n0.750000 0.119046 0.183280 H\n0.250000 0.072463 0.880757 H\n0.750000 0.927537 0.119243 H\n0.454023 0.167406 0.553996 H\n0.954023 0.832594 0.446004 H\n0.545977 0.832594 0.446004 H\n0.045977 0.167406 0.553996 H\n0.448395 0.936374 0.619923 H\n0.948395 0.063626 0.380077 H\n0.551605 0.063626 0.380077 H\n0.051605 0.936374 0.619923 H\n0.330886 0.543830 0.730403 H\n0.830886 0.456170 0.269597 H\n0.669114 0.456170 0.269597 H\n0.169114 0.543830 0.730403 H\n0.408500 0.564580 0.633272 H\n0.908500 0.435420 0.366728 H\n0.591500 0.435420 0.366728 H\n0.091500 0.564580 0.633272 H\n0.417840 0.650976 0.948339 H\n0.917840 0.349024 0.051661 H\n0.582160 0.349024 0.051661 H\n0.082160 0.650976 0.948339 H\n0.505518 0.676779 0.866040 H\n0.005518 0.323221 0.133960 H\n0.494482 0.323221 0.133960 H\n0.994482 0.676779 0.866040 H\n0.477573 0.680250 0.191417 H\n0.977573 0.319750 0.808583 H\n0.522427 0.319750 0.808583 H\n0.022427 0.680250 0.191417 H\n0.532603 0.855398 0.241078 H\n0.032603 0.144602 0.758922 H\n0.467397 0.144602 0.758922 H\n0.967397 0.855398 0.241078 H\n0.334694 0.005405 0.101360 H\n0.834694 0.994595 0.898640 H\n0.665306 0.994595 0.898640 H\n0.165306 0.005405 0.101360 H\n0.353029 0.209220 0.012993 H\n0.853029 0.790780 0.987007 H\n0.646971 0.790780 0.987007 H\n0.146971 0.209220 0.012993 H\n0.250000 0.540205 0.955247 C\n0.750000 0.459795 0.044753 C\n0.418656 0.364204 0.349013 C\n0.918656 0.635796 0.650987 C\n0.581344 0.635796 0.650987 C\n0.081344 0.364204 0.349013 C\n0.250000 0.726508 0.223138 O\n0.750000 0.273492 0.776862 O\n0.250000 0.173340 0.208788 O\n0.750000 0.826660 0.791212 O\n0.324497 0.503716 0.018085 O\n0.824497 0.496284 0.981915 O\n0.675503 0.496284 0.981915 O\n0.175503 0.503716 0.018085 O\n0.250000 0.606268 0.843770 O\n0.750000 0.393732 0.156230 O\n0.419253 0.432606 0.233072 O\n0.919253 0.567394 0.766928 O\n0.580747 0.567394 0.766928 O\n0.080747 0.432606 0.233072 O\n0.338997 0.364917 0.397998 O\n0.838997 0.635083 0.602002 O\n0.661003 0.635083 0.602002 O\n0.161003 0.364917 0.397998 O\n0.488814 0.301669 0.408794 O\n0.988814 0.698331 0.591206 O\n0.511186 0.698331 0.591206 O\n0.011186 0.301669 0.408794 O\n0.250000 0.888711 0.483522 O\n0.750000 0.111289 0.516478 O\n0.250000 0.034239 0.801881 O\n0.750000 0.965761 0.198119 O\n0.429089 0.078075 0.626494 O\n0.929089 0.921925 0.373506 O\n0.570911 0.921925 0.373506 O\n0.070911 0.078075 0.626494 O\n0.349343 0.498944 0.655738 O\n0.849343 0.501056 0.344262 O\n0.650657 0.501056 0.344262 O\n0.150657 0.498944 0.655738 O\n0.467932 0.746223 0.919086 O\n0.967932 0.253777 0.080914 O\n0.532068 0.253777 0.080914 O\n0.032068 0.746223 0.919086 O\n0.505443 0.817430 0.167447 O\n0.005443 0.182570 0.832553 O\n0.494557 0.182570 0.832553 O\n0.994557 0.817430 0.167447 O\n0.360126 0.057656 0.022577 O\n0.860126 0.942344 0.977423 O\n0.639874 0.942344 0.977423 O\n0.139874 0.057656 0.022577 O\n",
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"elements": [
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"volume": 1087.924817959185,
"volume_molar": 6.180789047214706,
"formula_full": "Sr2 Mg2 U2 H48 C6 O46",
"formula_reduced": "SrMgUH24C3O23",
"formula_anonymous": "ABCD3E23F24",
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"updated_at": "2021-11-28T01:35:11.101000Z",
"spacegroup": 11
},
{
"id": "mp-1027080",
"created_at": "2022-09-04T14:40:43.558602Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.699549 -2.943705 0.000000\n1.699549 2.943705 0.000000\n0.000000 0.000000 38.707978\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333333 0.666667 0.330425 Te\n0.333333 0.666667 0.705896 Te\n0.333333 0.666667 0.233123 Te\n0.333333 0.666667 0.609167 Te\n0.333333 0.666667 0.093935 Mo\n0.333333 0.666667 0.469670 Mo\n0.666667 0.333333 0.657549 Mo\n0.666667 0.333333 0.281792 W\n0.666667 0.333333 0.427064 Se\n0.666667 0.333333 0.512255 Se\n0.666667 0.333333 0.055117 S\n0.666667 0.333333 0.132756 S\n",
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"density": 5.1624612354109045,
"density_atomic": 0.030982951629102008,
"volume": 387.30977421558856,
"volume_molar": 19.436949817084106,
"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
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"updated_at": "2021-11-28T01:35:09.447000Z",
"spacegroup": 156
},
{
"id": "mp-10165",
"created_at": "2022-09-04T14:40:43.586909Z",
"structure_string": "K2 Al2 Te4\n1.0\n-4.376682 4.376682 3.509037\n4.376682 -4.376682 3.509037\n4.376682 4.376682 -3.509037\nK Al Te\n2 2 4\ndirect\n0.750000 0.750000 0.000000 K\n0.250000 0.250000 0.000000 K\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.662828 0.837172 0.500000 Te\n0.162828 0.662828 0.825657 Te\n0.837172 0.337172 0.174343 Te\n0.337172 0.162828 0.500000 Te\n",
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"volume": 268.86726203069315,
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"formula_full": "K2 Al2 Te4",
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"spacegroup": 140
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{
"id": "mp-1040242",
"created_at": "2022-09-04T14:40:43.691285Z",
"structure_string": "K1 Mg30 W1 O32\n1.0\n8.606434 0.000000 0.000000\n0.000000 8.606434 0.000000\n0.000000 0.000000 8.681200\nK Mg W O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.255075 0.245371 Mg\n0.000000 0.255075 0.754629 Mg\n0.000000 0.744925 0.245371 Mg\n0.000000 0.744925 0.754629 Mg\n0.500000 0.250232 0.248812 Mg\n0.500000 0.250232 0.751188 Mg\n0.500000 0.749768 0.248812 Mg\n0.500000 0.749768 0.751188 Mg\n0.255075 0.000000 0.245371 Mg\n0.255075 0.000000 0.754629 Mg\n0.250232 0.500000 0.248812 Mg\n0.250232 0.500000 0.751188 Mg\n0.744925 0.000000 0.245371 Mg\n0.744925 0.000000 0.754629 Mg\n0.749768 0.500000 0.248812 Mg\n0.749768 0.500000 0.751188 Mg\n0.251645 0.251645 0.000000 Mg\n0.253583 0.253583 0.500000 Mg\n0.251645 0.748355 0.000000 Mg\n0.253583 0.746417 0.500000 Mg\n0.748355 0.251645 0.000000 Mg\n0.746417 0.253583 0.500000 Mg\n0.748355 0.748355 0.000000 Mg\n0.746417 0.746417 0.500000 Mg\n0.000000 0.000000 0.500000 W\n0.274408 0.000000 0.000000 O\n0.254817 0.000000 0.500000 O\n0.254388 0.500000 0.000000 O\n0.250643 0.500000 0.500000 O\n0.725592 0.000000 0.000000 O\n0.745183 0.000000 0.500000 O\n0.745612 0.500000 0.000000 O\n0.749357 0.500000 0.500000 O\n0.249234 0.249234 0.250864 O\n0.249234 0.249234 0.749136 O\n0.249234 0.750766 0.250864 O\n0.249234 0.750766 0.749136 O\n0.750766 0.249234 0.250864 O\n0.750766 0.249234 0.749136 O\n0.750766 0.750766 0.250864 O\n0.750766 0.750766 0.749136 O\n0.000000 0.000000 0.262145 O\n0.000000 0.000000 0.737855 O\n0.000000 0.500000 0.255852 O\n0.000000 0.500000 0.744148 O\n0.500000 0.000000 0.255852 O\n0.500000 0.000000 0.744148 O\n0.500000 0.500000 0.252060 O\n0.500000 0.500000 0.747940 O\n0.000000 0.274408 0.000000 O\n0.000000 0.254817 0.500000 O\n0.000000 0.725592 0.000000 O\n0.000000 0.745183 0.500000 O\n0.500000 0.254388 0.000000 O\n0.500000 0.250643 0.500000 O\n0.500000 0.745612 0.000000 O\n0.500000 0.749357 0.500000 O\n",
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"formula_full": "K1 Mg30 W1 O32",
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"spacegroup": 123
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{
"id": "mp-756782",
"created_at": "2022-09-04T14:40:43.779164Z",
"structure_string": "Li3 Fe3 Te1 O8\n1.0\n5.276853 -3.070517 0.000000\n5.276853 3.070517 0.000000\n3.490168 0.000000 5.009190\nLi Fe Te O\n3 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Te\n0.738092 0.738092 0.738092 O\n0.227985 0.227985 0.770104 O\n0.770104 0.227985 0.227985 O\n0.261908 0.261908 0.261908 O\n0.227985 0.770104 0.227985 O\n0.772015 0.772015 0.229896 O\n0.229896 0.772015 0.772015 O\n0.772015 0.229896 0.772015 O\n",
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"elements": [
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"formula_full": "Li3 Fe3 Te1 O8",
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"energy": -100.85005375,
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{
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"structure_string": "Ho8 Sc12 Si16\n1.0\n7.087443 0.000000 0.000000\n0.000000 7.380161 0.000000\n0.000000 0.000000 13.989656\nHo Sc Si\n8 12 16\ndirect\n0.012002 0.174891 0.097119 Ho\n0.987998 0.825109 0.902881 Ho\n0.487998 0.674891 0.902881 Ho\n0.987998 0.825109 0.597119 Ho\n0.512002 0.325109 0.097119 Ho\n0.012002 0.174891 0.402881 Ho\n0.512002 0.325109 0.402881 Ho\n0.487998 0.674891 0.597119 Ho\n0.160715 0.502875 0.750000 Sc\n0.839285 0.497125 0.250000 Sc\n0.339285 0.002875 0.250000 Sc\n0.660715 0.997125 0.750000 Sc\n0.330239 0.176716 0.624855 Sc\n0.669761 0.823284 0.375145 Sc\n0.169761 0.676716 0.375145 Sc\n0.669761 0.823284 0.124855 Sc\n0.830239 0.323284 0.624855 Sc\n0.330239 0.176716 0.875145 Sc\n0.830239 0.323284 0.875145 Sc\n0.169761 0.676716 0.124855 Sc\n0.033001 0.118016 0.750000 Si\n0.966999 0.881984 0.250000 Si\n0.466999 0.618016 0.250000 Si\n0.533001 0.381984 0.750000 Si\n0.285495 0.873651 0.750000 Si\n0.714505 0.126349 0.250000 Si\n0.214505 0.373651 0.250000 Si\n0.785495 0.626349 0.750000 Si\n0.157812 0.464727 0.539447 Si\n0.842188 0.535273 0.460553 Si\n0.342188 0.964727 0.460553 Si\n0.842188 0.535273 0.039447 Si\n0.657812 0.035273 0.539447 Si\n0.157812 0.464727 0.960553 Si\n0.657812 0.035273 0.960553 Si\n0.342188 0.964727 0.039447 Si\n",
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{
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{
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"structure_string": "Tl2 Pd6\n1.0\n-2.083603 2.083603 7.884590\n2.083603 -2.083603 7.884590\n2.083603 2.083603 -7.884590\nTl Pd\n2 6\ndirect\n0.875090 0.875090 0.000000 Tl\n0.124910 0.124910 0.000000 Tl\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n0.626370 0.626370 0.000000 Pd\n0.373630 0.373630 0.000000 Pd\n",
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