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{
"id": "mp-721086",
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"structure_string": "Li2 Cu1 P6 H20 C2 N6 O22\n1.0\n7.627932 0.000000 0.000000\n-2.894884 -8.886093 0.000000\n-3.187426 0.202329 -9.025989\nLi Cu P H C N O\n2 1 6 20 2 6 22\ndirect\n0.173786 0.941032 0.848616 Li\n0.826214 0.058968 0.151384 Li\n0.500000 0.500000 0.500000 Cu\n0.326299 0.201621 0.655451 P\n0.673701 0.798379 0.344549 P\n0.569571 0.003197 0.797104 P\n0.430429 0.996803 0.202896 P\n0.723517 0.820114 0.656076 P\n0.276483 0.179886 0.343924 P\n0.859129 0.709206 0.953496 H\n0.140871 0.290794 0.046504 H\n0.190778 0.274087 0.883902 H\n0.809222 0.725913 0.116098 H\n0.678763 0.509545 0.235344 H\n0.321237 0.490455 0.764656 H\n0.633540 0.331563 0.164618 H\n0.366460 0.668437 0.835382 H\n0.721918 0.308449 0.955788 H\n0.278082 0.691551 0.044212 H\n0.795589 0.464916 0.855699 H\n0.204411 0.535084 0.144301 H\n0.795137 0.228568 0.410590 H\n0.204863 0.771432 0.589410 H\n0.078498 0.803321 0.430745 H\n0.921502 0.196679 0.569255 H\n0.163019 0.597182 0.397133 H\n0.836981 0.402818 0.602867 H\n0.100551 0.424987 0.368980 H\n0.899449 0.575013 0.631020 H\n0.757700 0.508505 0.050721 C\n0.242300 0.491495 0.949279 C\n0.812460 0.658614 0.039053 N\n0.187540 0.341386 0.960947 N\n0.302306 0.554857 0.836240 N\n0.697694 0.445143 0.163760 N\n0.765987 0.421756 0.950128 N\n0.234013 0.578244 0.049872 N\n0.805761 0.864235 0.254292 O\n0.194239 0.135765 0.745708 O\n0.383109 0.370913 0.641742 O\n0.616891 0.629087 0.358258 O\n0.526024 0.156291 0.717958 O\n0.473976 0.843709 0.282042 O\n0.779414 0.878406 0.506954 O\n0.220586 0.121594 0.493046 O\n0.379729 0.883820 0.788423 O\n0.620271 0.116180 0.211577 O\n0.271760 0.949754 0.059153 O\n0.728240 0.050246 0.940847 O\n0.658176 0.962410 0.678659 O\n0.341824 0.037590 0.321341 O\n0.095119 0.187557 0.223356 O\n0.904881 0.812443 0.776644 O\n0.453735 0.317644 0.379205 O\n0.546265 0.682356 0.620795 O\n0.105919 0.722090 0.497414 O\n0.894081 0.277910 0.502586 O\n0.186727 0.519049 0.346836 O\n0.813273 0.480951 0.653164 O\n",
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],
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"formula_full": "Li2 Cu1 P6 H20 C2 N6 O22",
"formula_reduced": "Li2CuP6H20C2(N3O11)2",
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"updated_at": "2021-11-28T01:34:54.804000Z",
"spacegroup": 2
},
{
"id": "mp-1200735",
"created_at": "2022-09-04T14:44:21.909577Z",
"structure_string": "K4 Hg2 H8 Pt2 C12 N12 O4\n1.0\n7.793591 0.000000 0.000000\n0.000000 9.717259 0.000000\n0.000000 4.285419 10.701110\nK Hg H Pt C N O\n4 2 8 2 12 12 4\ndirect\n0.787572 0.443730 0.642004 K\n0.287572 0.556270 0.857996 K\n0.212428 0.556270 0.357996 K\n0.712428 0.443730 0.142004 K\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.384175 0.303110 0.633838 H\n0.884175 0.696890 0.866162 H\n0.615825 0.696890 0.366162 H\n0.115825 0.303110 0.133838 H\n0.396129 0.469189 0.619749 H\n0.896129 0.530811 0.880251 H\n0.603871 0.530811 0.380251 H\n0.103871 0.469189 0.119749 H\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.019714 0.215208 0.895455 C\n0.519714 0.784792 0.604545 C\n0.980286 0.784792 0.104545 C\n0.480286 0.215208 0.395455 C\n0.038450 0.935072 0.856655 C\n0.538450 0.064928 0.643345 C\n0.961550 0.064928 0.143345 C\n0.461550 0.935072 0.356655 C\n0.530149 0.215876 0.976382 C\n0.030149 0.784124 0.523618 C\n0.469851 0.784124 0.023618 C\n0.969851 0.215876 0.476382 C\n0.026065 0.344313 0.841648 N\n0.526065 0.655687 0.658352 N\n0.973935 0.655687 0.158352 N\n0.473935 0.344313 0.341648 N\n0.057734 0.886034 0.778371 N\n0.557734 0.113966 0.721629 N\n0.942266 0.113966 0.221629 N\n0.442266 0.886034 0.278371 N\n0.548720 0.340758 0.960461 N\n0.048720 0.659242 0.539539 N\n0.451280 0.659242 0.039539 N\n0.951280 0.340758 0.460461 N\n0.334802 0.401321 0.589716 O\n0.834802 0.598679 0.910284 O\n0.665198 0.598679 0.410284 O\n0.165198 0.401321 0.089716 O\n",
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],
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"formula_full": "K4 Hg2 H8 Pt2 C12 N12 O4",
"formula_reduced": "K2HgH4PtC6(N3O)2",
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"energy": -291.4072424,
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"spacegroup": 14
},
{
"id": "mp-744190",
"created_at": "2022-09-04T14:48:15.814801Z",
"structure_string": "K4 Mo4 H24 C8 N2 O6 F18\n1.0\n6.418058 -10.648843 0.000000\n6.418058 10.648843 0.000000\n0.000000 0.000000 6.476062\nK Mo H C N O F\n4 4 24 8 2 6 18\ndirect\n0.282272 0.782272 0.070450 K\n0.782272 0.282272 0.929550 K\n0.997813 0.497813 0.415858 K\n0.497813 0.997813 0.584142 K\n0.148109 0.855007 0.564946 Mo\n0.855007 0.148109 0.435054 Mo\n0.648109 0.355007 0.435054 Mo\n0.355007 0.648109 0.564946 Mo\n0.350286 0.382131 0.232203 H\n0.382131 0.350286 0.767797 H\n0.850286 0.882131 0.767797 H\n0.882131 0.850286 0.232203 H\n0.191427 0.341836 0.214213 H\n0.341836 0.191427 0.785787 H\n0.691427 0.841836 0.785787 H\n0.841836 0.691427 0.214213 H\n0.293952 0.437200 0.022468 H\n0.437200 0.293952 0.977532 H\n0.793952 0.937200 0.977532 H\n0.937200 0.793952 0.022468 H\n0.142811 0.124576 0.234533 H\n0.124576 0.142811 0.765467 H\n0.642811 0.624576 0.765467 H\n0.624576 0.642811 0.234533 H\n0.302090 0.164056 0.235363 H\n0.164056 0.302090 0.764637 H\n0.802090 0.664056 0.764637 H\n0.664056 0.802090 0.235363 H\n0.204692 0.064155 0.042279 H\n0.064155 0.204692 0.957721 H\n0.704692 0.564155 0.957721 H\n0.564155 0.704692 0.042279 H\n0.273911 0.360846 0.127026 C\n0.360846 0.273911 0.872974 C\n0.773911 0.860846 0.872974 C\n0.860846 0.773911 0.127026 C\n0.222325 0.143046 0.138977 C\n0.143046 0.222325 0.861023 C\n0.722325 0.643046 0.861023 C\n0.643046 0.722325 0.138977 C\n0.250182 0.250182 0.000000 N\n0.750182 0.750182 0.000000 N\n0.065069 0.932693 0.553840 O\n0.932693 0.065069 0.446160 O\n0.565069 0.432693 0.446160 O\n0.432693 0.565069 0.553840 O\n0.012692 0.512692 0.968765 O\n0.512692 0.012692 0.031235 O\n0.258570 0.945856 0.797872 F\n0.945856 0.258570 0.202128 F\n0.758570 0.445856 0.202128 F\n0.445856 0.758570 0.797872 F\n0.044196 0.725751 0.758093 F\n0.725751 0.044196 0.241907 F\n0.544196 0.225751 0.241907 F\n0.225751 0.544196 0.758093 F\n0.076021 0.739356 0.331708 F\n0.739356 0.076021 0.668292 F\n0.576021 0.239356 0.668292 F\n0.239356 0.576021 0.331708 F\n0.284127 0.953290 0.374271 F\n0.953290 0.284127 0.625729 F\n0.784127 0.453290 0.625729 F\n0.453290 0.784127 0.374271 F\n0.258457 0.758457 0.592335 F\n0.758457 0.258457 0.407665 F\n",
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"elements": [
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],
"chemical_system": "C-F-H-K-Mo-N-O",
"density": 2.1129961252850578,
"density_atomic": 0.07455845162889309,
"volume": 885.2115160399,
"volume_molar": 8.077073260553448,
"formula_full": "K4 Mo4 H24 C8 N2 O6 F18",
"formula_reduced": "K2Mo2H12C4N(OF3)3",
"formula_anonymous": "AB2C2D3E4F9G12",
"energy": -371.22327718,
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"updated_at": "2021-11-28T01:39:59.571000Z",
"spacegroup": 39
},
{
"id": "mp-698381",
"created_at": "2022-09-04T14:39:13.050918Z",
"structure_string": "H48 Ru4 C16 S8 N8 Cl8 O20\n1.0\n13.782772 0.000000 0.000000\n0.000000 9.007865 0.000000\n0.000000 2.734469 11.697517\nH Ru C S N Cl O\n48 4 16 8 8 8 20\ndirect\n0.595644 0.911696 0.672312 H\n0.095644 0.088304 0.827688 H\n0.404356 0.088304 0.327688 H\n0.904356 0.911696 0.172312 H\n0.587750 0.828401 0.550429 H\n0.087750 0.171599 0.949571 H\n0.412250 0.171599 0.449571 H\n0.912250 0.828401 0.050429 H\n0.678783 0.760184 0.659372 H\n0.178783 0.239816 0.840628 H\n0.321217 0.239816 0.340628 H\n0.821217 0.760184 0.159372 H\n0.548561 0.751157 0.888334 H\n0.048561 0.248843 0.611666 H\n0.451439 0.248843 0.111666 H\n0.951439 0.751157 0.388334 H\n0.646921 0.635573 0.855323 H\n0.146921 0.364427 0.644677 H\n0.353079 0.364427 0.144677 H\n0.853079 0.635573 0.355323 H\n0.534181 0.547939 0.912642 H\n0.034181 0.452061 0.587358 H\n0.465819 0.452061 0.087358 H\n0.965819 0.547939 0.412642 H\n0.814892 0.194817 0.799276 H\n0.314892 0.805183 0.700724 H\n0.185108 0.805183 0.200724 H\n0.685108 0.194817 0.299276 H\n0.750982 0.322410 0.870901 H\n0.250982 0.677590 0.629099 H\n0.249018 0.677590 0.129099 H\n0.749018 0.322410 0.370901 H\n0.735269 0.338965 0.719409 H\n0.235269 0.661035 0.780591 H\n0.264731 0.661035 0.280591 H\n0.764731 0.338965 0.219409 H\n0.741476 0.999204 0.987094 H\n0.241476 0.000796 0.512906 H\n0.258524 0.000796 0.012906 H\n0.758524 0.999204 0.487094 H\n0.614795 0.953543 0.004446 H\n0.114795 0.046457 0.495554 H\n0.385205 0.046457 0.995554 H\n0.885205 0.953543 0.504446 H\n0.658193 0.134038 0.025738 H\n0.158193 0.865962 0.474262 H\n0.341807 0.865962 0.974262 H\n0.841807 0.134038 0.525738 H\n0.465496 0.317594 0.699620 Ru\n0.965496 0.682406 0.800380 Ru\n0.534504 0.682406 0.300380 Ru\n0.034504 0.317594 0.199620 Ru\n0.605238 0.806520 0.641688 C\n0.105238 0.193480 0.858312 C\n0.394762 0.193480 0.358312 C\n0.894762 0.806520 0.141688 C\n0.568032 0.648758 0.858313 C\n0.068032 0.351242 0.641687 C\n0.431968 0.351242 0.141687 C\n0.931968 0.648758 0.358313 C\n0.748240 0.260621 0.802255 C\n0.248240 0.739379 0.697745 C\n0.251760 0.739379 0.197745 C\n0.751760 0.260621 0.302255 C\n0.667591 0.045780 0.977100 C\n0.167591 0.954220 0.522900 C\n0.332409 0.954220 0.022900 C\n0.832409 0.045780 0.477100 C\n0.520398 0.667270 0.716086 S\n0.020398 0.332730 0.783914 S\n0.479602 0.332730 0.283914 S\n0.979602 0.667270 0.216086 S\n0.648235 0.129491 0.828021 S\n0.148235 0.870509 0.671979 S\n0.351765 0.870509 0.171979 S\n0.851765 0.129491 0.328021 S\n0.378594 0.392037 0.597140 N\n0.878594 0.607963 0.902860 N\n0.621406 0.607963 0.402860 N\n0.121406 0.392037 0.097140 N\n0.399082 0.108314 0.725437 N\n0.899082 0.891686 0.774563 N\n0.600918 0.891686 0.274563 N\n0.100918 0.108314 0.225437 N\n0.578181 0.240558 0.571986 Cl\n0.078181 0.759442 0.928014 Cl\n0.421819 0.759442 0.428014 Cl\n0.921819 0.240558 0.071986 Cl\n0.367863 0.385387 0.845669 Cl\n0.867863 0.614613 0.654331 Cl\n0.632137 0.614613 0.154331 Cl\n0.132137 0.385387 0.345669 Cl\n0.553753 0.520545 0.678989 O\n0.053753 0.479455 0.821011 O\n0.446247 0.479455 0.321011 O\n0.946247 0.520545 0.178989 O\n0.558129 0.233617 0.834967 O\n0.058129 0.766383 0.665033 O\n0.441871 0.766383 0.165033 O\n0.941871 0.233617 0.334967 O\n0.314715 0.433104 0.534357 O\n0.814715 0.566896 0.965643 O\n0.685285 0.566896 0.465643 O\n0.185285 0.433104 0.034357 O\n0.444527 0.992788 0.775568 O\n0.944527 0.007212 0.724432 O\n0.555473 0.007212 0.224432 O\n0.055473 0.992788 0.275568 O\n0.314217 0.098970 0.689825 O\n0.814217 0.901030 0.810175 O\n0.685783 0.901030 0.310175 O\n0.185783 0.098970 0.189825 O\n",
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],
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"density": 1.8488931120401337,
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"formula_full": "H48 Ru4 C16 S8 N8 Cl8 O20",
"formula_reduced": "H12RuC4S2N2Cl2O5",
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"spacegroup": 14
},
{
"id": "mp-711343",
"created_at": "2022-09-04T14:39:23.468327Z",
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},
{
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{
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{
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"structure_string": "K1 Rb1 Mn2 Ga4 P6 H8 O28\n1.0\n6.530511 5.177933 -2.167640\n6.530511 -5.177933 -2.167640\n-0.004582 0.000000 -8.980993\nK Rb Mn Ga P H O\n1 1 2 4 6 8 28\ndirect\n0.360376 0.639624 0.250000 K\n0.639363 0.360637 0.750000 Rb\n0.717448 0.282552 0.250000 Mn\n0.282451 0.717549 0.750000 Mn\n0.754911 0.904034 0.071531 Ga\n0.095966 0.245089 0.428469 Ga\n0.245181 0.095799 0.928705 Ga\n0.904201 0.754819 0.571295 Ga\n0.000400 0.999600 0.750000 P\n0.000556 0.999444 0.250000 P\n0.836493 0.583249 0.324588 P\n0.416751 0.163507 0.175412 P\n0.162588 0.417045 0.675194 P\n0.582955 0.837412 0.824806 P\n0.466535 0.219535 0.503549 H\n0.780465 0.533465 0.996451 H\n0.533205 0.780155 0.495894 H\n0.219845 0.466795 0.004106 H\n0.620589 0.077979 0.548575 H\n0.922021 0.379411 0.951425 H\n0.379224 0.921557 0.451108 H\n0.078443 0.620776 0.048892 H\n0.774269 0.680206 0.460961 O\n0.319794 0.225731 0.039039 O\n0.225444 0.320385 0.538609 O\n0.679615 0.774556 0.961391 O\n0.700035 0.502139 0.323150 O\n0.497861 0.299965 0.176850 O\n0.298062 0.499376 0.676273 O\n0.500624 0.701938 0.823727 O\n0.587447 0.192667 0.492014 O\n0.807333 0.412553 0.007986 O\n0.412387 0.806364 0.506549 O\n0.193636 0.587613 0.993451 O\n0.005486 0.461591 0.338860 O\n0.538409 0.994514 0.161140 O\n0.993164 0.538001 0.661361 O\n0.461999 0.006836 0.838639 O\n0.849778 0.031504 0.884069 O\n0.968496 0.150222 0.615931 O\n0.151643 0.967026 0.116230 O\n0.032974 0.848357 0.383770 O\n0.881076 0.702880 0.163982 O\n0.297120 0.118924 0.336018 O\n0.118962 0.296970 0.835809 O\n0.703030 0.881038 0.664191 O\n0.024801 0.834173 0.696847 O\n0.165827 0.975199 0.803153 O\n0.975737 0.164978 0.303191 O\n0.835022 0.024263 0.196809 O\n",
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}