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{
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"formula_full": "Li8 C16 S16 N8 O40 F48",
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{
"id": "mp-1214627",
"created_at": "2022-09-04T14:40:37.528085Z",
"structure_string": "Ba2 Sr1 Y2 Cu2 Pt1 O10\n1.0\n2.892689 6.274063 0.000000\n-2.892689 6.274063 0.000000\n0.000000 1.986950 7.200940\nBa Sr Y Cu Pt O\n2 1 2 2 1 10\ndirect\n0.350203 0.350203 0.027765 Ba\n0.649797 0.649797 0.972235 Ba\n0.500000 0.500000 0.500000 Sr\n0.810703 0.810703 0.374606 Y\n0.189297 0.189297 0.625394 Y\n0.914556 0.914556 0.694564 Cu\n0.085444 0.085444 0.305436 Cu\n0.000000 0.000000 0.000000 Pt\n0.755484 0.207044 0.220073 O\n0.244516 0.792956 0.779927 O\n0.792956 0.244516 0.779927 O\n0.207044 0.755484 0.220073 O\n0.832377 0.832377 0.050648 O\n0.167623 0.167623 0.949352 O\n0.412277 0.938191 0.382165 O\n0.587723 0.061809 0.617835 O\n0.061809 0.587723 0.617835 O\n0.938191 0.412277 0.382165 O\n",
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{
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"structure_string": "Li6 V3 Cr3 P6 H6 O30\n1.0\n5.413423 0.000000 0.000000\n-2.069070 7.066395 0.000000\n-1.208232 -1.277995 14.207792\nLi V Cr P H O\n6 3 3 6 6 30\ndirect\n0.684737 0.259710 0.082007 Li\n0.648780 0.073614 0.251149 Li\n0.351220 0.926386 0.748851 Li\n0.315263 0.740290 0.917993 Li\n0.017985 0.592565 0.415584 Li\n0.982015 0.407435 0.584416 Li\n0.833128 0.833163 0.833389 V\n0.500000 0.000000 0.500000 V\n0.166872 0.166837 0.166611 V\n0.833744 0.333460 0.833277 Cr\n0.500000 0.500000 0.500000 Cr\n0.166256 0.666540 0.166723 Cr\n0.635445 0.507928 0.274498 P\n0.696968 0.825232 0.059707 P\n0.303032 0.174768 0.940293 P\n0.364555 0.492072 0.725502 P\n0.967865 0.839365 0.607489 P\n0.032135 0.160635 0.392511 P\n0.771974 0.053994 0.713254 H\n0.562159 0.282798 0.619983 H\n0.228026 0.946006 0.286746 H\n0.437841 0.717202 0.380017 H\n0.104742 0.387185 0.046474 H\n0.895258 0.612815 0.953526 H\n0.702484 0.883102 0.957539 O\n0.788630 0.008998 0.129504 O\n0.796713 0.972645 0.591632 O\n0.742539 0.056499 0.398910 O\n0.732555 0.056787 0.779670 O\n0.592572 0.277237 0.934682 O\n0.544701 0.324294 0.204458 O\n0.628368 0.449287 0.376720 O\n0.603303 0.280499 0.553855 O\n0.211370 0.991002 0.870496 O\n0.297516 0.116898 0.042461 O\n0.267445 0.943213 0.220330 O\n0.538798 0.360566 0.742322 O\n0.461202 0.639434 0.257678 O\n0.257461 0.943501 0.601090 O\n0.407428 0.722763 0.065318 O\n0.203287 0.027355 0.408368 O\n0.128087 0.306071 0.924180 O\n0.396697 0.719501 0.446145 O\n0.371632 0.550713 0.623280 O\n0.455299 0.675706 0.795542 O\n0.065931 0.390069 0.112931 O\n0.036104 0.217885 0.290414 O\n0.123379 0.343131 0.462791 O\n0.074990 0.389941 0.731353 O\n0.934069 0.609931 0.887069 O\n0.925010 0.610059 0.268647 O\n0.871913 0.693929 0.075820 O\n0.876621 0.656869 0.537209 O\n0.963896 0.782115 0.709586 O\n",
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{
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"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.573557 0.000000 0.000000\n0.117808 8.681964 0.000000\n0.053452 0.481735 10.208945\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.754122 0.913812 0.120595 Na\n0.766167 0.914380 0.621261 Na\n0.496468 0.745218 0.878238 Na\n0.497477 0.256244 0.624534 Na\n0.971207 0.719862 0.381813 Li\n0.532472 0.720551 0.381384 Li\n0.970720 0.717874 0.889519 Li\n0.477237 0.272320 0.118597 Li\n0.016828 0.270697 0.119579 Li\n0.025872 0.276607 0.619728 Li\n0.239912 0.090891 0.372882 Li\n0.219413 0.097469 0.877488 Li\n0.241088 0.650790 0.117291 Fe\n0.253437 0.654443 0.602265 Fe\n0.760360 0.342783 0.388884 Fe\n0.750418 0.348413 0.894779 Fe\n0.745806 0.581328 0.148744 P\n0.763472 0.581190 0.639446 P\n0.253601 0.410808 0.349365 P\n0.240783 0.416918 0.858713 P\n0.247644 0.963477 0.136771 C\n0.239129 0.957889 0.641260 C\n0.753939 0.043034 0.360926 C\n0.761864 0.050846 0.862187 C\n0.744627 0.893445 0.355457 O\n0.778608 0.901947 0.854581 O\n0.251293 0.928659 0.014481 O\n0.247900 0.925984 0.518466 O\n0.235377 0.853373 0.227738 O\n0.248901 0.845488 0.730671 O\n0.927507 0.675116 0.091728 O\n0.554895 0.676758 0.106826 O\n0.941945 0.681009 0.582954 O\n0.567401 0.669960 0.590978 O\n0.757966 0.571007 0.302455 O\n0.253050 0.577442 0.398642 O\n0.769892 0.572673 0.792288 O\n0.227176 0.577700 0.916812 O\n0.743225 0.415538 0.098679 O\n0.237901 0.421894 0.196174 O\n0.773881 0.417149 0.588672 O\n0.231621 0.433366 0.706219 O\n0.447547 0.317901 0.389632 O\n0.076904 0.310881 0.407785 O\n0.437030 0.326543 0.902423 O\n0.065185 0.310313 0.910921 O\n0.769382 0.131484 0.255191 O\n0.755838 0.141059 0.756998 O\n0.748950 0.107694 0.473010 O\n0.750941 0.112593 0.975427 O\n0.255135 0.106094 0.170674 O\n0.220491 0.099088 0.677867 O\n",
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"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
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{
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"structure_string": "Ti4 H2 C2 Se8 Cl32 O10\n1.0\n8.887280 0.000000 0.000000\n0.000000 13.223764 0.000000\n0.000000 11.565401 14.100117\nTi H C Se Cl O\n4 2 2 8 32 10\ndirect\n0.996932 0.388869 0.724506 Ti\n0.002539 0.610243 0.275333 Ti\n0.997461 0.610243 0.775333 Ti\n0.003068 0.388869 0.224506 Ti\n0.864778 0.923073 0.767094 H\n0.135222 0.923073 0.267094 H\n0.769646 0.984161 0.753589 C\n0.230354 0.984161 0.253589 C\n0.167424 0.330979 0.588677 Se\n0.832214 0.668774 0.411575 Se\n0.167786 0.668774 0.911575 Se\n0.832576 0.330979 0.088677 Se\n0.265684 0.250602 0.888240 Se\n0.734070 0.749485 0.111612 Se\n0.265930 0.749485 0.611612 Se\n0.734316 0.250602 0.388240 Se\n0.676834 0.064131 0.649062 Cl\n0.322047 0.953736 0.347350 Cl\n0.677953 0.953736 0.847350 Cl\n0.323166 0.064131 0.149062 Cl\n0.487943 0.323676 0.888368 Cl\n0.512157 0.675683 0.112244 Cl\n0.487843 0.675683 0.612244 Cl\n0.512057 0.323676 0.388368 Cl\n0.769962 0.411890 0.660067 Cl\n0.229675 0.588575 0.339760 Cl\n0.770325 0.588575 0.839760 Cl\n0.230038 0.411890 0.160067 Cl\n0.948414 0.195324 0.874698 Cl\n0.051646 0.805031 0.125485 Cl\n0.948354 0.805031 0.625485 Cl\n0.051586 0.195324 0.374698 Cl\n0.170010 0.151393 0.604178 Cl\n0.830217 0.848271 0.396417 Cl\n0.169783 0.848271 0.896417 Cl\n0.829990 0.151393 0.104178 Cl\n0.407341 0.328468 0.621211 Cl\n0.592471 0.671960 0.378307 Cl\n0.407529 0.671960 0.878307 Cl\n0.592659 0.328468 0.121211 Cl\n0.111402 0.564837 0.570942 Cl\n0.888008 0.435952 0.428764 Cl\n0.111992 0.435952 0.928764 Cl\n0.888598 0.564837 0.070942 Cl\n0.349079 0.081177 0.902204 Cl\n0.649427 0.918693 0.097892 Cl\n0.350573 0.918693 0.597892 Cl\n0.650921 0.081177 0.402204 Cl\n0.223981 0.362848 0.772815 O\n0.776411 0.637599 0.227098 O\n0.223589 0.637599 0.727098 O\n0.776019 0.362848 0.272815 O\n0.075720 0.271613 0.689235 O\n0.925300 0.729106 0.311181 O\n0.074700 0.729106 0.811181 O\n0.924280 0.271613 0.189235 O\n0.966526 0.499950 0.749896 O\n0.033474 0.499950 0.249896 O\n",
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{
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{
"id": "mp-1202945",
"created_at": "2022-09-04T14:40:37.518662Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 O40\n1.0\n0.010598 0.004138 7.162541\n10.361721 -0.054346 -1.689017\n-0.645461 12.322318 -0.209530\nK Na Ca Ti Si O\n4 2 4 2 14 40\ndirect\n0.929464 0.651367 0.994099 K\n0.380512 0.538437 0.755897 K\n0.365254 0.324241 0.197123 K\n0.841167 0.422720 0.445868 K\n0.501115 0.997386 0.989492 Na\n0.726818 0.965372 0.213203 Na\n0.025539 0.102536 0.692384 Ca\n0.522010 0.105473 0.681001 Ca\n0.203637 0.859880 0.510261 Ca\n0.706336 0.855982 0.521598 Ca\n0.018082 0.993815 0.000555 Ti\n0.210809 0.971352 0.204717 Ti\n0.542721 0.291507 0.911614 Si\n0.116386 0.297863 0.921099 Si\n0.984132 0.111741 0.409981 Si\n0.537555 0.108403 0.402577 Si\n0.242149 0.851765 0.794030 Si\n0.690077 0.855930 0.799702 Si\n0.113459 0.667188 0.284115 Si\n0.683427 0.671161 0.289064 Si\n0.310121 0.296757 0.515947 Si\n0.835318 0.261708 0.092600 Si\n0.397573 0.703548 0.111602 Si\n0.382322 0.583941 0.450951 Si\n0.916917 0.666294 0.686485 Si\n0.844343 0.378378 0.751096 Si\n0.829731 0.309694 0.220561 O\n0.108275 0.255907 0.446014 O\n0.479040 0.252577 0.438392 O\n0.352900 0.456264 0.524867 O\n0.058725 0.061629 0.294221 O\n0.703087 0.814203 0.340531 O\n0.385276 0.660449 0.981990 O\n0.824761 0.106056 0.076976 O\n0.030798 0.337468 0.039629 O\n0.651369 0.309296 0.032760 O\n0.583168 0.653135 0.165491 O\n0.205779 0.627014 0.167957 O\n0.884720 0.615860 0.272444 O\n0.554866 0.564044 0.365452 O\n0.184869 0.575764 0.376859 O\n0.768179 0.140390 0.387703 O\n0.037643 0.388811 0.829925 O\n0.056135 0.146336 0.887794 O\n0.345071 0.351257 0.931289 O\n0.169142 0.900985 0.910580 O\n0.787754 0.905131 0.917410 O\n0.745568 0.711425 0.761370 O\n0.233601 0.948054 0.696571 O\n0.737762 0.953755 0.702984 O\n0.808751 0.248617 0.674821 O\n0.302828 0.239111 0.633557 O\n0.927802 0.723676 0.568946 O\n0.421318 0.713755 0.527475 O\n0.489198 0.010944 0.499246 O\n0.116129 0.706912 0.759771 O\n0.459542 0.825682 0.814821 O\n0.875458 0.506671 0.677686 O\n0.443051 0.059264 0.284069 O\n0.989836 0.013426 0.506133 O\n0.514288 0.147426 0.861963 O\n0.995902 0.883622 0.114281 O\n0.233783 0.080105 0.089875 O\n0.667112 0.396568 0.832861 O\n0.175848 0.818775 0.316883 O\n0.407692 0.859195 0.127784 O\n",
"nsites": 66,
"nelements": 6,
"elements": [
"K",
"Na",
"Ca",
"Ti",
"Si",
"O"
],
"chemical_system": "Ca-K-Na-O-Si-Ti",
"density": 2.7084183119269634,
"density_atomic": 0.07217064891782854,
"volume": 914.4991903169075,
"volume_molar": 8.344307346961282,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 O40",
"formula_reduced": "K2NaCa2TiSi7O20",
"formula_anonymous": "ABC2D2E7F20",
"energy": -512.4258713,
"energy_per_atom": -7.764028353030303,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.9458713,
"band_gap": 0.328,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9872315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.954000Z",
"spacegroup": 1
},
{
"id": "mp-766411",
"created_at": "2022-09-04T14:40:37.064840Z",
"structure_string": "H32 Pd2 C8 S8 N16 Cl4\n1.0\n5.686014 8.569181 0.000000\n-5.686014 8.569181 0.000000\n0.000000 0.367144 8.960510\nH Pd C S N Cl\n32 2 8 8 16 4\ndirect\n0.938607 0.670591 0.634883 H\n0.670591 0.938607 0.134883 H\n0.613696 0.868649 0.829941 H\n0.793242 0.658270 0.731166 H\n0.868649 0.613696 0.329941 H\n0.658270 0.793242 0.231166 H\n0.976471 0.351966 0.679652 H\n0.351966 0.976471 0.179652 H\n0.600657 0.591817 0.550831 H\n0.518809 0.668945 0.720453 H\n0.591817 0.600657 0.050831 H\n0.668945 0.518809 0.220453 H\n0.296894 0.844032 0.724814 H\n0.211564 0.913495 0.555083 H\n0.844032 0.296894 0.224814 H\n0.913495 0.211564 0.055083 H\n0.086505 0.788436 0.944917 H\n0.155968 0.703106 0.775186 H\n0.788436 0.086505 0.444917 H\n0.703106 0.155968 0.275186 H\n0.331055 0.481191 0.779547 H\n0.408183 0.399343 0.949169 H\n0.481191 0.331055 0.279547 H\n0.399343 0.408183 0.449169 H\n0.648034 0.023529 0.820348 H\n0.023529 0.648034 0.320348 H\n0.341730 0.206758 0.768834 H\n0.131351 0.386304 0.670059 H\n0.206758 0.341730 0.268834 H\n0.386304 0.131351 0.170059 H\n0.329409 0.061393 0.865117 H\n0.061393 0.329409 0.365117 H\n0.823086 0.176914 0.750000 Pd\n0.176914 0.823086 0.250000 Pd\n0.797790 0.857472 0.717452 C\n0.857472 0.797790 0.217452 C\n0.405039 0.754096 0.533613 C\n0.754096 0.405039 0.033613 C\n0.245904 0.594961 0.966387 C\n0.594961 0.245904 0.466387 C\n0.142528 0.202210 0.782548 C\n0.202210 0.142528 0.282548 C\n0.904322 0.945908 0.655819 S\n0.945908 0.904322 0.155819 S\n0.746042 0.410428 0.840337 S\n0.410428 0.746042 0.340337 S\n0.589572 0.253958 0.659663 S\n0.253958 0.589572 0.159663 S\n0.054093 0.095678 0.844181 S\n0.095678 0.054092 0.344181 S\n0.677747 0.920401 0.793406 N\n0.920401 0.677747 0.293406 N\n0.842479 0.720311 0.687102 N\n0.720311 0.842479 0.187102 N\n0.517296 0.665629 0.606546 N\n0.665629 0.517296 0.106546 N\n0.295698 0.843119 0.610717 N\n0.843119 0.295698 0.110717 N\n0.156881 0.704302 0.889283 N\n0.704302 0.156881 0.389283 N\n0.334371 0.482704 0.893454 N\n0.482704 0.334371 0.393454 N\n0.279689 0.157521 0.812898 N\n0.157521 0.279689 0.312898 N\n0.079599 0.322253 0.706594 N\n0.322253 0.079599 0.206594 N\n0.449189 0.815895 0.942073 Cl\n0.815895 0.449189 0.442073 Cl\n0.184105 0.550811 0.557927 Cl\n0.550811 0.184105 0.057927 Cl\n",
"nsites": 70,
"nelements": 6,
"elements": [
"H",
"Pd",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pd-S",
"density": 1.832501895596589,
"density_atomic": 0.08016560503094546,
"volume": 873.1924367436466,
"volume_molar": 7.512125378053766,
"formula_full": "H32 Pd2 C8 S8 N16 Cl4",
"formula_reduced": "H16PdC4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -399.83235693,
"energy_per_atom": -5.711890813285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.57635693,
"band_gap": 2.0412,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012503,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.130000Z",
"spacegroup": 15
}
]
}