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"structure_string": "Sr2 Co1 Mo1 O6\n1.0\n4.776592 -0.029773 2.760744\n1.613708 4.495783 2.760585\n-0.000242 -0.000270 5.521212\nSr Co Mo O\n2 1 1 6\ndirect\n0.750001 0.750001 0.750003 Sr\n0.250000 0.249998 0.249997 Sr\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Mo\n0.748097 0.748098 0.251884 O\n0.747873 0.252102 0.252118 O\n0.252128 0.747898 0.747881 O\n0.251902 0.251903 0.748116 O\n0.747910 0.252115 0.747857 O\n0.252090 0.747885 0.252142 O\n",
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{
"id": "jvasp-98262",
"created_at": "2022-09-04T14:35:52.126431Z",
"updated_at": "2022-09-04T14:35:52.126452Z",
"structure_string": "Ba4 Tl2 Cu2 Hg1 O10\n1.0\n3.877537 -0.000000 -0.353030\n-0.032141 3.877404 -0.353030\n0.026976 0.027200 21.767455\nBa Tl Cu Hg O\n4 2 2 1 10\ndirect\n0.341826 0.341825 0.683650 Ba\n0.568382 0.568380 0.136762 Ba\n0.431621 0.431619 0.863238 Ba\n0.658176 0.658174 0.316350 Ba\n0.223567 0.223566 0.447133 Tl\n0.776435 0.776433 0.552868 Tl\n0.113623 0.113622 0.227245 Cu\n0.886380 0.886377 0.772756 Cu\n0.000000 0.000000 0.000000 Hg\n0.272100 0.272099 0.544199 O\n0.387271 0.887269 0.774540 O\n0.112731 0.612730 0.225460 O\n0.823811 0.823809 0.647619 O\n0.887272 0.387270 0.774540 O\n0.727902 0.727900 0.455801 O\n0.953316 0.953313 0.906628 O\n0.176191 0.176190 0.352381 O\n0.046686 0.046686 0.093372 O\n0.612731 0.112730 0.225460 O\n",
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"structure_string": "Sn4 H32 C16 O16\n1.0\n5.771032 0.000000 0.000000\n0.000000 9.509983 0.000000\n0.000000 0.000000 12.079946\nSn H C O\n4 32 16 16\ndirect\n0.068476 0.250000 0.696864 Sn\n0.568476 0.750000 0.803137 Sn\n0.931524 0.750000 0.303137 Sn\n0.431524 0.250000 0.196863 Sn\n0.657332 0.250000 0.591427 H\n0.772155 0.750000 0.089396 H\n0.370554 0.655478 0.988296 H\n0.342668 0.750000 0.408573 H\n0.870554 0.344522 0.511705 H\n0.272156 0.250000 0.410604 H\n0.227844 0.250000 0.910604 H\n0.034771 0.440379 0.914262 H\n0.870554 0.155478 0.511705 H\n0.370554 0.844522 0.988296 H\n0.034771 0.059620 0.914262 H\n0.921212 0.655607 0.678481 H\n0.629446 0.155478 0.011705 H\n0.157332 0.750000 0.908573 H\n0.965229 0.559620 0.085738 H\n0.727844 0.750000 0.589396 H\n0.465229 0.440379 0.414262 H\n0.578787 0.655607 0.178481 H\n0.534770 0.559620 0.585738 H\n0.129446 0.844522 0.488296 H\n0.078787 0.155607 0.321519 H\n0.965229 0.940379 0.085738 H\n0.465229 0.059620 0.414262 H\n0.129446 0.655478 0.488296 H\n0.421213 0.344393 0.821520 H\n0.842667 0.250000 0.091427 H\n0.629446 0.344522 0.011705 H\n0.578787 0.844392 0.178481 H\n0.921212 0.844392 0.678481 H\n0.421213 0.155607 0.821520 H\n0.534770 0.940379 0.585738 H\n0.078787 0.344393 0.321519 H\n0.105354 0.516099 0.137602 C\n0.685366 0.750000 0.169884 C\n0.185366 0.250000 0.330117 C\n0.814633 0.750000 0.669884 C\n0.394646 0.983901 0.637603 C\n0.164833 0.750000 0.439533 C\n0.394646 0.516099 0.637603 C\n0.664833 0.250000 0.060467 C\n0.894646 0.016099 0.862398 C\n0.605353 0.016099 0.362398 C\n0.105354 0.983901 0.137602 C\n0.335166 0.750000 0.939534 C\n0.605353 0.483901 0.362398 C\n0.314634 0.250000 0.830117 C\n0.835166 0.250000 0.560467 C\n0.894646 0.483901 0.862398 C\n0.844312 0.423098 0.771591 O\n0.292941 0.092336 0.600285 O\n0.655688 0.076902 0.271591 O\n0.292941 0.407664 0.600285 O\n0.707059 0.592335 0.399715 O\n0.792940 0.907664 0.899715 O\n0.792940 0.592335 0.899715 O\n0.344312 0.576902 0.728409 O\n0.844312 0.076902 0.771591 O\n0.207059 0.092336 0.100285 O\n0.155688 0.923098 0.228409 O\n0.207059 0.407664 0.100285 O\n0.344312 0.923098 0.728409 O\n0.655688 0.423098 0.271591 O\n0.707059 0.907664 0.399715 O\n0.155688 0.576902 0.228409 O\n",
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{
"id": "jvasp-98267",
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"structure_string": "Ti4 Fe2 P4 O20\n1.0\n6.404351 0.000000 -3.746255\n0.000000 7.385530 0.000000\n-0.062486 0.000000 7.470781\nTi Fe P O\n4 2 4 20\ndirect\n0.977573 0.273298 0.717060 Ti\n0.022426 0.726701 0.282940 Ti\n0.477574 0.226701 0.217060 Ti\n0.522425 0.773298 0.782940 Ti\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.748156 0.373425 -0.000840 P\n0.248156 0.126575 0.499159 P\n0.251844 0.626575 0.000841 P\n0.751844 0.873425 0.500841 P\n0.909324 -0.001564 0.680927 O\n0.845834 0.244763 0.908673 O\n0.920415 0.488551 0.175586 O\n0.590675 0.498436 0.819073 O\n0.272144 0.661831 0.496731 O\n0.579585 0.988551 0.324415 O\n0.864829 0.757373 0.418448 O\n0.227856 0.161831 0.003269 O\n0.345834 0.255237 0.408673 O\n0.409324 0.501564 0.180927 O\n0.079584 0.511449 0.824415 O\n0.772144 0.838169 0.996731 O\n0.654165 0.744763 0.591327 O\n0.090676 0.001564 0.319073 O\n0.135171 0.242627 0.581552 O\n0.727855 0.338169 0.503269 O\n0.635171 0.257373 0.081553 O\n0.364828 0.742627 0.918448 O\n0.154166 0.755237 0.091327 O\n0.420415 0.011449 0.675585 O\n",
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"structure_string": "Sc6 Rh2 C8\n1.0\n5.105895 -0.011405 2.333267\n1.404256 5.397149 0.641710\n-0.003706 -0.005703 6.761367\nSc Rh C\n6 2 8\ndirect\n0.759561 0.759865 -0.000000 Sc\n0.188251 0.000000 0.623497 Sc\n0.689477 0.500000 0.621047 Sc\n0.240441 0.240134 -0.000000 Sc\n0.310524 0.500000 0.378954 Sc\n0.811749 -0.000001 0.376504 Sc\n0.269705 0.730148 -0.000000 Rh\n0.730297 0.269851 -0.000000 Rh\n0.949001 0.582067 0.258183 C\n0.711252 0.078054 0.740796 C\n0.792818 0.417932 0.258183 C\n0.051000 0.417933 0.741818 C\n0.288749 0.921946 0.259204 C\n0.547954 0.921946 0.740796 C\n0.452047 0.078054 0.259205 C\n0.207183 0.582068 0.741818 C\n",
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"structure_string": "Ca2 Mo4 O8\n1.0\n5.228810 -0.000000 -2.745193\n-1.441260 5.026256 -2.745193\n0.134031 0.177864 6.607584\nCa Mo O\n2 4 8\ndirect\n0.375000 0.625000 0.750000 Ca\n0.625000 0.375000 0.250000 Ca\n-0.000000 -0.000000 0.499999 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 -0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.791567 0.791951 0.583136 O\n0.708816 0.208432 0.916864 O\n0.208049 0.208432 0.916864 O\n0.208433 0.208049 0.416864 O\n0.208433 0.708816 0.416865 O\n0.291184 0.791568 0.083136 O\n0.791567 0.291184 0.583136 O\n0.791951 0.791568 0.083137 O\n",
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"structure_string": "Lu4 Si10 Ir6\n1.0\n5.417308 -0.000000 2.063340\n2.370209 7.510427 1.920259\n0.014101 -0.025067 8.106230\nLu Si Ir\n4 10 6\ndirect\n0.631513 0.096046 0.640929 Lu\n0.368487 0.903954 0.359071 Lu\n0.868487 0.359071 0.903954 Lu\n0.131513 0.640929 0.096046 Lu\n0.750000 -0.000000 -0.000000 Si\n0.024222 0.725778 0.725778 Si\n0.394865 0.448776 0.761494 Si\n0.105135 0.238506 0.551224 Si\n0.605135 0.551224 0.238506 Si\n0.250000 -0.000000 -0.000000 Si\n0.475778 0.274222 0.274222 Si\n0.894865 0.761494 0.448776 Si\n0.975778 0.274222 0.274222 Si\n0.524222 0.725778 0.725778 Si\n0.250000 0.500000 0.500000 Ir\n0.140283 0.976003 0.743431 Ir\n0.359717 0.256569 0.023997 Ir\n0.640283 0.743431 0.976003 Ir\n0.859717 0.023997 0.256569 Ir\n0.750000 0.500000 0.500000 Ir\n",
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{
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"structure_string": "K2 W6 Cl18\n1.0\n9.298122 0.000000 0.000000\n-4.649061 8.052410 0.000000\n-0.000000 -0.000000 8.297051\nK W Cl\n2 6 18\ndirect\n0.333333 0.666667 0.500000 K\n0.666667 0.333333 0.500000 K\n0.815212 0.815212 0.873103 W\n0.184788 0.000000 0.873103 W\n0.815211 0.000000 0.126897 W\n0.184788 0.184788 0.126897 W\n0.000000 0.184788 0.873103 W\n0.000000 0.815212 0.126897 W\n0.205427 0.205427 0.676614 Cl\n0.784596 0.215404 0.000000 Cl\n0.215404 0.430808 0.000000 Cl\n0.000000 0.794573 0.676614 Cl\n0.402345 0.402345 0.307851 Cl\n0.000000 0.402345 0.692149 Cl\n0.597655 0.000000 0.307851 Cl\n0.000000 0.597655 0.307851 Cl\n0.215404 0.784596 0.000000 Cl\n0.794573 0.000000 0.676614 Cl\n0.569192 0.784596 0.000000 Cl\n0.000000 0.205427 0.323385 Cl\n0.784596 0.569192 0.000000 Cl\n0.430808 0.215404 0.000000 Cl\n0.597655 0.597655 0.692149 Cl\n0.402345 0.000000 0.692149 Cl\n0.205427 0.000000 0.323385 Cl\n0.794573 0.794573 0.323385 Cl\n",
"nsites": 26,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-K-W",
"density": 4.863289968559575,
"density_atomic": 0.041853180713067,
"volume": 621.2192133794632,
"volume_molar": 14.38872902226001,
"formula_full": "K2 W6 Cl18",
"formula_reduced": "K(WCl3)3",
"formula_anonymous": "AB3C9",
"energy_above_hull": 2.1643857390384618,
"spacegroup": 162
},
{
"id": "jvasp-98281",
"created_at": "2022-09-04T14:36:12.132389Z",
"updated_at": "2022-09-04T14:36:12.132408Z",
"structure_string": "Sr2 Cd22\n1.0\n7.125361 -0.000000 3.223396\n3.562680 8.555003 1.611698\n0.036566 -0.000000 9.406221\nSr Cd\n2 22\ndirect\n0.375000 0.250000 0.750000 Sr\n0.625000 0.750000 0.250000 Sr\n0.449238 0.831428 0.927996 Cd\n0.791339 0.927996 0.831428 Cd\n0.280666 0.927996 0.668572 Cd\n0.550762 0.168572 0.072004 Cd\n0.449238 0.427996 0.331428 Cd\n0.719334 0.072004 0.331428 Cd\n0.791338 0.331428 0.427996 Cd\n0.280666 0.168572 0.427996 Cd\n0.500000 0.500000 0.000000 Cd\n0.550763 0.572004 0.668572 Cd\n0.875000 0.250000 0.750000 Cd\n0.877234 0.331428 0.072004 Cd\n0.125000 0.750000 0.250000 Cd\n0.122767 0.668572 0.927996 Cd\n0.877234 0.572004 0.831428 Cd\n0.208662 0.668572 0.572004 Cd\n0.122766 0.427996 0.168572 Cd\n0.208662 0.072004 0.168572 Cd\n0.000000 0.000000 0.000000 Cd\n0.719335 0.831428 0.572004 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n",
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"elements": [
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"chemical_system": "Cd-Sr",
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"formula_full": "Sr2 Cd22",
"formula_reduced": "SrCd11",
"formula_anonymous": "AB11",
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{
"id": "jvasp-98282",
"created_at": "2022-09-04T14:36:15.180552Z",
"updated_at": "2022-09-04T14:36:15.180578Z",
"structure_string": "Ni8 Pd4 Se8\n1.0\n5.249131 0.000000 2.043494\n2.624566 7.516784 1.021747\n-0.102374 -0.000000 8.026449\nNi Pd Se\n8 4 8\ndirect\n0.096701 0.500000 0.806601 Ni\n0.403301 0.193399 0.500000 Ni\n0.596701 0.806600 0.500000 Ni\n0.903301 0.500000 0.193399 Ni\n0.903301 0.193399 0.500000 Ni\n0.096701 0.806600 0.500000 Ni\n0.403301 0.500000 0.193399 Ni\n0.596701 0.500000 0.806601 Ni\n0.000001 0.500000 0.500000 Pd\n0.500001 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 -0.000000 -0.000000 Pd\n0.500001 0.755693 0.244307 Se\n0.500001 0.244306 0.755693 Se\n0.831045 0.000000 0.337909 Se\n0.168955 0.000000 0.662090 Se\n0.255694 0.244306 0.244307 Se\n0.168955 0.662090 0.000000 Se\n0.831045 0.337909 -0.000000 Se\n0.744308 0.755693 0.755693 Se\n",
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"chemical_system": "Ni-Pd-Se",
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"volume": 318.26877464005145,
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"formula_full": "Ni8 Pd4 Se8",
"formula_reduced": "Ni2PdSe2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
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}