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{
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"structure_string": "Li3 Y1 Ni2 O6\n1.0\n2.594826 4.572690 0.069474\n-2.594826 4.572690 -0.069474\n-1.647363 0.000000 4.873991\nLi Y Ni O\n3 1 2 6\ndirect\n0.195126 0.195125 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.804875 0.804874 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.334034 0.334034 0.000000 Ni\n0.665966 0.665966 -0.000000 Ni\n0.302106 0.697894 0.766753 O\n0.069473 0.563326 0.230608 O\n0.436674 0.930527 0.230608 O\n0.930528 0.436673 0.769392 O\n0.563326 0.069472 0.769392 O\n0.697894 0.302106 0.233246 O\n",
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{
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{
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"structure_string": "P6 H24 N6 O19\n1.0\n7.642362 4.412319 2.526053\n-7.642362 4.412319 2.526053\n-0.000000 -8.824641 2.526053\nP H N O\n6 24 6 19\ndirect\n0.220224 0.122643 0.866063 P\n0.122643 0.866063 0.220224 P\n0.866063 0.220225 0.122643 P\n0.779774 0.877356 0.133935 P\n0.877355 0.133936 0.779774 P\n0.133936 0.779774 0.877355 P\n0.634719 0.518132 0.217830 H\n0.481867 0.782169 0.365280 H\n0.782169 0.365280 0.481867 H\n0.365280 0.481867 0.782169 H\n0.352507 0.538699 0.153872 H\n0.153872 0.352506 0.538699 H\n0.217830 0.634719 0.518132 H\n0.846127 0.647492 0.461299 H\n0.647492 0.461299 0.846127 H\n0.538699 0.153872 0.352506 H\n0.518132 0.217830 0.634718 H\n0.461299 0.846127 0.647492 H\n0.774870 0.380080 0.801876 H\n0.801876 0.774870 0.380080 H\n0.619919 0.198123 0.225129 H\n0.225129 0.619919 0.198123 H\n0.198123 0.225129 0.619919 H\n0.354224 0.711525 0.125003 H\n0.125003 0.354224 0.711525 H\n0.711525 0.125003 0.354224 H\n0.645775 0.288473 0.874995 H\n0.380080 0.801876 0.774869 H\n0.874996 0.645775 0.288473 H\n0.288473 0.874995 0.645775 H\n0.211782 0.354890 0.663433 N\n0.663433 0.211782 0.354890 N\n0.354890 0.663433 0.211782 N\n0.645108 0.336566 0.788216 N\n0.336566 0.788216 0.645108 N\n0.788217 0.645108 0.336565 N\n0.953914 0.303117 0.768848 O\n0.966326 0.240719 0.014204 O\n0.014204 0.966326 0.240719 O\n0.759279 0.985794 0.033672 O\n0.033673 0.759279 0.985794 O\n0.985794 0.033673 0.759279 O\n0.303117 0.768848 0.953914 O\n0.768848 0.953914 0.303117 O\n0.363727 0.346288 0.038599 O\n0.046085 0.696881 0.231151 O\n0.231151 0.046085 0.696881 O\n0.961400 0.636272 0.653711 O\n0.653711 0.961400 0.636272 O\n0.636272 0.653711 0.961399 O\n0.038599 0.363727 0.346287 O\n0.346288 0.038599 0.363727 O\n0.240719 0.014204 0.966326 O\n0.696881 0.231151 0.046085 O\n0.499999 0.499999 0.499999 O\n",
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{
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"created_at": "2022-09-04T14:35:43.927037Z",
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"structure_string": "Li2 V3 Sn1 O8\n1.0\n6.010721 0.132187 0.093470\n3.119837 5.139344 0.093470\n3.119837 1.801239 4.814263\nLi V Sn O\n2 3 1 8\ndirect\n0.119714 0.119714 0.119714 Li\n0.506901 0.506901 0.506900 Li\n0.048332 0.478772 0.478772 V\n0.478772 0.048331 0.478772 V\n0.478773 0.478772 0.048331 V\n0.870941 0.870940 0.870939 Sn\n0.246442 0.246442 0.246441 O\n0.252540 0.252540 0.724253 O\n0.252540 0.724254 0.252539 O\n0.724254 0.252540 0.252539 O\n0.287241 0.748144 0.748143 O\n0.748144 0.287241 0.748143 O\n0.748144 0.748144 0.287240 O\n0.737266 0.737266 0.737265 O\n",
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{
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"structure_string": "Sr10 P6 Cl2 O24\n1.0\n4.961990 -8.594418 0.000000\n4.961990 8.594418 0.000000\n-0.000000 -0.000000 7.215029\nSr P Cl O\n10 6 2 24\ndirect\n0.990853 0.743252 0.750000 Sr\n0.333333 0.666667 0.498889 Sr\n0.333333 0.666667 0.001111 Sr\n0.256748 0.247599 0.750000 Sr\n0.247599 0.990853 0.250000 Sr\n0.752401 0.009147 0.750000 Sr\n0.743252 0.752401 0.250000 Sr\n0.666667 0.333333 0.998889 Sr\n0.666667 0.333333 0.501111 Sr\n0.009147 0.256748 0.250000 Sr\n0.372131 0.965593 0.750000 P\n0.965593 0.593461 0.250000 P\n0.406539 0.372131 0.250000 P\n0.593461 0.627869 0.750000 P\n0.627869 0.034407 0.250000 P\n0.034407 0.406539 0.750000 P\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.910436 0.644269 0.424100 O\n0.119715 0.587774 0.750000 O\n0.145112 0.664464 0.250000 O\n0.266167 0.910436 0.575900 O\n0.266167 0.910436 0.924100 O\n0.355731 0.266167 0.075900 O\n0.355731 0.266167 0.424100 O\n0.412226 0.531942 0.750000 O\n0.335537 0.480649 0.250000 O\n0.910436 0.644269 0.075900 O\n0.089564 0.355731 0.575900 O\n0.880285 0.412226 0.250000 O\n0.664464 0.519352 0.750000 O\n0.587774 0.468059 0.250000 O\n0.644269 0.733833 0.575900 O\n0.644269 0.733833 0.924100 O\n0.733833 0.089564 0.075900 O\n0.733833 0.089564 0.424100 O\n0.854888 0.335537 0.750000 O\n0.480649 0.145112 0.750000 O\n0.519352 0.854888 0.250000 O\n0.468059 0.880285 0.750000 O\n0.089564 0.355731 0.924100 O\n0.531942 0.119715 0.250000 O\n",
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{
"id": "jvasp-98206",
"created_at": "2022-09-04T14:35:46.264361Z",
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"structure_string": "Ca4 Mn2 Al2 O10\n1.0\n5.042428 0.000000 -1.655469\n-0.597441 5.254425 -1.819758\n-0.083073 -0.127085 8.254118\nCa Mn Al O\n4 2 2 10\ndirect\n0.618398 0.079671 0.219831 Ca\n0.898567 0.359841 0.780172 Ca\n0.398567 0.920329 0.780169 Ca\n0.118394 0.640159 0.219828 Ca\n0.997975 -0.000000 -0.000000 Mn\n0.497973 0.500000 -0.000000 Mn\n0.788715 0.675946 0.499998 Al\n0.288717 0.324054 0.500002 Al\n0.735718 0.731709 0.971866 O\n0.623024 0.393424 0.500003 O\n0.235718 0.740154 0.971867 O\n0.820101 0.924759 0.706344 O\n0.113757 0.075241 0.293656 O\n0.320111 0.281600 0.706357 O\n0.613753 0.718400 0.293643 O\n0.123021 0.606576 0.499997 O\n0.263851 0.259846 0.028133 O\n0.763851 0.268291 0.028134 O\n",
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{
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"structure_string": "Ag4 Sb4 Pb4 S12\n1.0\n5.999341 0.043592 0.000000\n-0.243523 7.685208 0.000000\n0.000000 0.000000 12.795199\nAg Sb Pb S\n4 4 4 12\ndirect\n0.224889 0.883921 0.741598 Ag\n0.775111 0.116079 0.258402 Ag\n0.775111 0.616079 0.241598 Ag\n0.224889 0.383921 0.758402 Ag\n0.735219 0.635373 0.911481 Sb\n0.264781 0.864627 0.411480 Sb\n0.264781 0.364627 0.088520 Sb\n0.735219 0.135373 0.588520 Sb\n0.251802 0.853710 0.082847 Pb\n0.251802 0.353709 0.417153 Pb\n0.748199 0.646291 0.582847 Pb\n0.748198 0.146290 0.917153 Pb\n0.856741 0.360313 0.125339 S\n0.260605 0.648755 0.560354 S\n0.143259 0.139687 0.625339 S\n0.260604 0.148755 0.939646 S\n0.739396 0.351245 0.439646 S\n0.143259 0.639687 0.874661 S\n0.856741 0.860313 0.374661 S\n0.739396 0.851245 0.060354 S\n0.340210 0.637245 0.277251 S\n0.340210 0.137245 0.222749 S\n0.659790 0.862755 0.777251 S\n0.659790 0.362755 0.722749 S\n",
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{
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"created_at": "2022-09-04T14:35:43.442768Z",
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"structure_string": "Rb4 V2 Ag2 S8\n1.0\n5.627716 -0.000000 1.412755\n2.813858 6.658142 0.706378\n0.014091 -0.000000 11.859265\nRb V Ag S\n4 2 2 8\ndirect\n0.444134 0.750000 0.111734 Rb\n0.194133 0.250000 0.611734 Rb\n0.805868 0.750000 0.388265 Rb\n0.555868 0.250000 0.888265 Rb\n0.625001 0.750000 0.750000 V\n0.375000 0.250000 0.250000 V\n0.125000 0.750000 0.750000 Ag\n0.875001 0.250000 0.250000 Ag\n0.871765 0.553365 0.862299 S\n0.265937 0.946634 0.862299 S\n0.574872 0.553365 0.637700 S\n0.787429 0.946634 0.637700 S\n0.425130 0.446635 0.362299 S\n0.212572 0.053365 0.362299 S\n0.734064 0.053365 0.137700 S\n0.128237 0.446635 0.137701 S\n",
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"Ag",
"S"
],
"chemical_system": "Ag-Rb-S-V",
"density": 3.4240189225770594,
"density_atomic": 0.036016917575038374,
"volume": 444.23568359688966,
"volume_molar": 16.72031135772058,
"formula_full": "Rb4 V2 Ag2 S8",
"formula_reduced": "Rb2VAgS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.2931026825,
"spacegroup": 70
},
{
"id": "jvasp-90821",
"created_at": "2022-09-04T14:35:44.130032Z",
"updated_at": "2022-09-04T14:35:44.130057Z",
"structure_string": "Th2 Ag2 P2 O2\n1.0\n3.993617 -0.000000 -0.000000\n-0.000000 3.993617 0.000000\n-0.000000 0.000000 8.802638\nTh Ag P O\n2 2 2 2\ndirect\n0.750001 0.750001 0.845157 Th\n0.250000 0.250000 0.154843 Th\n0.750001 0.250000 0.500000 Ag\n0.250000 0.750001 0.500000 Ag\n0.750001 0.750001 0.297159 P\n0.250000 0.250000 0.702841 P\n0.750001 0.250000 0.000000 O\n0.250000 0.750001 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Th",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-O-P-Th",
"density": 9.15185343660023,
"density_atomic": 0.056982870108963773,
"volume": 140.39306873631043,
"volume_molar": 10.56833527073021,
"formula_full": "Th2 Ag2 P2 O2",
"formula_reduced": "ThAgPO",
"formula_anonymous": "ABCD",
"energy_above_hull": 1.6165254649999998,
"spacegroup": 129
}
]
}