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{
"id": "mp-698375",
"created_at": "2022-09-04T14:41:28.724243Z",
"structure_string": "Cu8 H96 C40 S32 N8\n1.0\n14.168328 0.000000 0.000000\n0.000000 14.168328 0.000000\n0.000000 0.000000 11.490212\nCu H C S N\n8 96 40 32 8\ndirect\n0.414970 0.439949 0.416575 Cu\n0.914970 0.060051 0.083425 Cu\n0.585030 0.560051 0.416575 Cu\n0.085030 0.939949 0.083425 Cu\n0.439949 0.585030 0.583425 Cu\n0.060051 0.085030 0.916575 Cu\n0.560051 0.414970 0.583425 Cu\n0.939949 0.914970 0.916575 Cu\n0.038828 0.766100 0.363822 H\n0.538828 0.733900 0.136178 H\n0.961172 0.233900 0.363822 H\n0.461172 0.266100 0.136178 H\n0.766100 0.961172 0.636178 H\n0.733900 0.461172 0.863822 H\n0.233900 0.038828 0.636178 H\n0.266100 0.538828 0.863822 H\n0.943600 0.850551 0.364540 H\n0.443600 0.649449 0.135460 H\n0.056400 0.149449 0.364540 H\n0.556400 0.350551 0.135460 H\n0.850551 0.056400 0.635460 H\n0.649449 0.556400 0.864540 H\n0.149449 0.943600 0.635460 H\n0.350551 0.443600 0.864540 H\n0.003183 0.820484 0.498921 H\n0.503183 0.679516 0.001079 H\n0.996817 0.179516 0.498921 H\n0.496817 0.320484 0.001079 H\n0.820484 0.996817 0.501079 H\n0.679516 0.496817 0.998921 H\n0.179516 0.003183 0.501079 H\n0.320484 0.503183 0.998921 H\n0.978954 0.669469 0.588751 H\n0.478954 0.830531 0.911249 H\n0.021046 0.330531 0.588751 H\n0.521046 0.169469 0.911249 H\n0.669469 0.021046 0.411249 H\n0.830531 0.521046 0.088751 H\n0.330531 0.978954 0.411249 H\n0.169469 0.478954 0.088751 H\n0.910473 0.580402 0.513170 H\n0.410473 0.919598 0.986830 H\n0.089527 0.419598 0.513170 H\n0.589527 0.080402 0.986830 H\n0.580402 0.089527 0.486830 H\n0.919598 0.589527 0.013170 H\n0.419598 0.910473 0.486830 H\n0.080402 0.410473 0.013170 H\n0.023241 0.619024 0.456897 H\n0.523241 0.880976 0.043103 H\n0.976759 0.380976 0.456897 H\n0.476759 0.119024 0.043103 H\n0.619024 0.976759 0.543103 H\n0.880976 0.476759 0.956897 H\n0.380976 0.023241 0.543103 H\n0.119024 0.523241 0.956897 H\n0.793409 0.808125 0.456536 H\n0.293409 0.691875 0.043464 H\n0.206591 0.191875 0.456536 H\n0.706591 0.308125 0.043464 H\n0.808125 0.206591 0.543464 H\n0.691875 0.706591 0.956536 H\n0.191875 0.793409 0.543464 H\n0.308125 0.293409 0.956536 H\n0.778343 0.692077 0.515419 H\n0.278343 0.807923 0.984581 H\n0.221657 0.307923 0.515419 H\n0.721657 0.192077 0.984581 H\n0.692077 0.221657 0.484581 H\n0.807923 0.721657 0.015419 H\n0.307923 0.778343 0.484581 H\n0.192077 0.278343 0.015419 H\n0.853808 0.774841 0.589567 H\n0.353808 0.725159 0.910433 H\n0.146192 0.225159 0.589567 H\n0.646192 0.274841 0.910433 H\n0.774841 0.146192 0.410433 H\n0.725159 0.646192 0.089567 H\n0.225159 0.853808 0.410433 H\n0.274841 0.353808 0.089567 H\n0.934184 0.642231 0.277089 H\n0.434184 0.857769 0.222911 H\n0.065816 0.357769 0.277089 H\n0.565816 0.142231 0.222911 H\n0.642231 0.065816 0.722911 H\n0.857769 0.565816 0.777089 H\n0.357769 0.934184 0.722911 H\n0.142231 0.434184 0.777089 H\n0.818722 0.626682 0.340197 H\n0.318722 0.873318 0.159803 H\n0.181278 0.373318 0.340197 H\n0.681278 0.126682 0.159803 H\n0.626682 0.181278 0.659803 H\n0.873318 0.681278 0.840197 H\n0.373318 0.818722 0.659803 H\n0.126682 0.318722 0.840197 H\n0.848246 0.735664 0.269322 H\n0.348246 0.764336 0.230678 H\n0.151754 0.264336 0.269322 H\n0.651754 0.235664 0.230678 H\n0.735664 0.151754 0.730678 H\n0.764336 0.651754 0.769322 H\n0.264336 0.848246 0.730678 H\n0.235664 0.348246 0.769322 H\n0.249277 0.569119 0.321973 C\n0.749277 0.930881 0.178027 C\n0.750723 0.430881 0.321973 C\n0.250723 0.069119 0.178027 C\n0.569119 0.750723 0.678027 C\n0.930881 0.250723 0.821973 C\n0.430881 0.249277 0.678027 C\n0.069119 0.749277 0.821973 C\n0.979351 0.794682 0.413818 C\n0.479351 0.705318 0.086182 C\n0.020649 0.205318 0.413818 C\n0.520649 0.294682 0.086182 C\n0.794682 0.020649 0.586182 C\n0.705318 0.520649 0.913818 C\n0.205318 0.979351 0.586182 C\n0.294682 0.479351 0.913818 C\n0.959299 0.639954 0.503697 C\n0.459299 0.860046 0.996303 C\n0.040701 0.360046 0.503697 C\n0.540701 0.139954 0.996303 C\n0.639954 0.040701 0.496303 C\n0.860046 0.540701 0.003697 C\n0.360046 0.959299 0.496303 C\n0.139954 0.459299 0.003697 C\n0.827809 0.751006 0.504770 C\n0.327809 0.748994 0.995230 C\n0.172191 0.248994 0.504770 C\n0.672191 0.251006 0.995230 C\n0.751006 0.172191 0.495230 C\n0.748994 0.672191 0.004770 C\n0.248994 0.827809 0.495230 C\n0.251006 0.327809 0.004770 C\n0.875500 0.676848 0.321474 C\n0.375500 0.823152 0.178526 C\n0.124500 0.323152 0.321474 C\n0.624500 0.176848 0.178526 C\n0.676848 0.124500 0.678526 C\n0.823152 0.624500 0.821474 C\n0.323152 0.875500 0.678526 C\n0.176848 0.375500 0.821474 C\n0.343472 0.508932 0.265891 S\n0.843472 0.991068 0.234109 S\n0.656528 0.491068 0.265891 S\n0.156528 0.008932 0.234109 S\n0.508932 0.656528 0.734109 S\n0.991068 0.156528 0.765891 S\n0.491068 0.343472 0.734109 S\n0.008932 0.843472 0.765891 S\n0.317508 0.487419 0.562749 S\n0.817508 0.012581 0.937251 S\n0.682492 0.512581 0.562749 S\n0.182492 0.987419 0.937251 S\n0.487419 0.682492 0.437251 S\n0.012581 0.182492 0.062749 S\n0.512581 0.317508 0.437251 S\n0.987419 0.817508 0.062749 S\n0.221388 0.569138 0.470194 S\n0.721388 0.930862 0.029806 S\n0.778612 0.430862 0.470194 S\n0.278612 0.069138 0.029806 S\n0.569138 0.778612 0.529806 S\n0.930862 0.278612 0.970194 S\n0.430862 0.221388 0.529806 S\n0.069138 0.721388 0.970194 S\n0.172560 0.636354 0.245540 S\n0.672560 0.863646 0.254460 S\n0.827440 0.363646 0.245540 S\n0.327440 0.136354 0.254460 S\n0.636354 0.827440 0.754460 S\n0.863646 0.327440 0.745540 S\n0.363646 0.172560 0.754460 S\n0.136354 0.672560 0.745540 S\n0.910570 0.715898 0.435479 N\n0.410570 0.784102 0.064521 N\n0.089430 0.284102 0.435479 N\n0.589430 0.215898 0.064521 N\n0.715898 0.089430 0.564521 N\n0.784102 0.589430 0.935479 N\n0.284102 0.910570 0.564521 N\n0.215898 0.410570 0.935479 N\n",
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"elements": [
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"H",
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"S",
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],
"chemical_system": "C-Cu-H-N-S",
"density": 1.6008788004108798,
"density_atomic": 0.07977238501515947,
"volume": 2306.562602647943,
"volume_molar": 7.549154709183621,
"formula_full": "Cu8 H96 C40 S32 N8",
"formula_reduced": "CuH12C5S4N",
"formula_anonymous": "ABC4D5E12",
"energy": -964.3080814800002,
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"updated_at": "2021-11-28T01:35:22.332000Z",
"spacegroup": 114
},
{
"id": "mp-1235150",
"created_at": "2022-09-04T14:41:28.893188Z",
"structure_string": "Li1 Zn2 Ag1 W1 O6\n1.0\n3.068843 -3.533223 -3.650216\n-0.138786 6.833689 0.039374\n-0.067657 0.066173 7.194914\nLi Zn Ag W O\n1 2 1 1 6\ndirect\n0.530893 0.498281 0.500229 Li\n0.991891 0.529972 0.192535 Zn\n0.991360 0.413129 0.802837 Zn\n0.002561 0.002906 0.501736 Ag\n0.991817 0.975310 0.998542 W\n0.339905 0.125242 0.411568 O\n0.651719 0.839821 0.587334 O\n0.018482 0.279508 0.053497 O\n0.443473 0.670000 0.850268 O\n0.539153 0.283845 0.145072 O\n0.971352 0.678228 0.946306 O\n",
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"elements": [
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],
"chemical_system": "Ag-Li-O-W-Zn",
"density": 5.988389237119795,
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"volume": 145.707435059105,
"volume_molar": 7.977006215495356,
"formula_full": "Li1 Zn2 Ag1 W1 O6",
"formula_reduced": "LiZn2AgWO6",
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"energy": -68.73416982,
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"spacegroup": 1
},
{
"id": "mp-764622",
"created_at": "2022-09-04T14:41:28.497557Z",
"structure_string": "Li3 Mn3 V3 P12 O42\n1.0\n7.151999 0.000000 0.000000\n0.192517 8.160993 0.000000\n1.872908 0.347873 13.530397\nLi Mn V P O\n3 3 3 12 42\ndirect\n0.162266 0.863588 0.165504 Li\n0.828118 0.863459 0.499688 Li\n0.840484 0.357964 0.832209 Li\n0.560265 0.007145 0.171747 Mn\n0.228446 0.007326 0.506548 Mn\n0.884570 0.992503 0.837417 Mn\n0.119560 0.494782 0.163268 V\n0.784260 0.494954 0.495089 V\n0.445376 0.505867 0.829103 V\n0.865615 0.780040 0.043028 P\n0.475334 0.678228 0.039578 P\n0.795261 0.287180 0.290171 P\n0.184629 0.176054 0.295013 P\n0.532632 0.782002 0.375323 P\n0.142811 0.679425 0.373464 P\n0.849505 0.177698 0.627596 P\n0.460852 0.288702 0.625210 P\n0.811708 0.682687 0.704937 P\n0.200140 0.782056 0.709259 P\n0.521430 0.174607 0.960387 P\n0.132900 0.287959 0.957819 P\n0.695104 0.651595 0.052552 O\n0.810167 0.932428 0.103861 O\n0.537988 0.174695 0.070267 O\n0.409243 0.843618 0.079196 O\n0.373847 0.535266 0.098335 O\n0.871043 0.439383 0.228146 O\n0.090451 0.332858 0.067539 O\n0.964753 0.149910 0.284721 O\n0.026036 0.685752 0.085792 O\n0.633134 0.202623 0.257448 O\n0.589391 0.826123 0.266126 O\n0.284415 0.038327 0.232861 O\n0.234215 0.347573 0.250525 O\n0.133789 0.672536 0.260819 O\n0.755280 0.336652 0.399776 O\n0.694592 0.687342 0.416628 O\n0.362999 0.652916 0.385849 O\n0.477632 0.932890 0.437570 O\n0.207949 0.172170 0.403835 O\n0.950805 0.038981 0.567656 O\n0.900838 0.348259 0.582442 O\n0.076849 0.844572 0.414431 O\n0.041537 0.535451 0.430270 O\n0.799177 0.670107 0.592913 O\n0.536300 0.439375 0.561745 O\n0.630409 0.150978 0.618625 O\n0.298300 0.203466 0.593113 O\n0.872993 0.177308 0.737308 O\n0.257409 0.828534 0.600222 O\n0.749703 0.848383 0.742350 O\n0.715553 0.537488 0.765434 O\n0.423557 0.341814 0.734367 O\n0.360907 0.682561 0.746544 O\n0.967710 0.210587 0.920934 O\n0.031767 0.649899 0.717176 O\n0.925989 0.819588 0.933881 O\n0.134011 0.931003 0.770926 O\n0.627844 0.037601 0.902378 O\n0.574052 0.344447 0.912068 O\n0.466146 0.662149 0.927890 O\n0.197590 0.441942 0.894497 O\n0.300865 0.151456 0.949193 O\n",
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"updated_at": "2021-11-28T01:35:22.393000Z",
"spacegroup": 1
},
{
"id": "mp-1215791",
"created_at": "2022-09-04T14:41:28.499078Z",
"structure_string": "Yb2 W1 N2 O3\n1.0\n-1.742610 1.742610 8.582415\n1.742610 -1.742610 8.582415\n1.742610 1.742610 -8.582415\nYb W N O\n2 1 2 3\ndirect\n0.665206 0.665206 0.000000 Yb\n0.334794 0.334794 0.000000 Yb\n0.000000 0.000000 0.000000 W\n0.066865 0.566865 0.500000 N\n0.433135 0.933135 0.500000 N\n0.750000 0.250000 0.500000 O\n0.924593 0.424593 0.500000 O\n0.575407 0.075407 0.500000 O\n",
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],
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"density_atomic": 0.07673969715358725,
"volume": 104.24852190892487,
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"formula_full": "Yb2 W1 N2 O3",
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"formula_anonymous": "AB2C2D3",
"energy": -59.31756243,
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"updated_at": "2021-11-28T01:35:22.304000Z",
"spacegroup": 119
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{
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"created_at": "2022-09-04T14:41:28.504770Z",
"structure_string": "K4 Ni2 C8 N8\n1.0\n7.681190 0.000000 0.000000\n0.000000 4.395154 0.000000\n0.000000 0.192278 13.383195\nK Ni C N\n4 2 8 8\ndirect\n0.042267 0.715019 0.655450 K\n0.542267 0.284981 0.844550 K\n0.457733 0.715019 0.155450 K\n0.957733 0.284981 0.344550 K\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.882384 0.850075 0.891512 C\n0.117616 0.149925 0.108488 C\n0.617616 0.850075 0.391512 C\n0.382384 0.149925 0.608488 C\n0.292457 0.855040 0.450915 C\n0.792457 0.144960 0.049085 C\n0.207543 0.855040 0.950915 C\n0.707543 0.144960 0.549085 C\n0.657540 0.234858 0.078017 N\n0.157540 0.765142 0.421983 N\n0.303363 0.241090 0.677286 N\n0.196637 0.241090 0.177286 N\n0.803363 0.758910 0.822714 N\n0.696637 0.758910 0.322714 N\n0.342460 0.765142 0.921983 N\n0.842460 0.234858 0.578017 N\n",
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{
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