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{
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{
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"structure_string": "Na1 H12 Au1 C4 S4 O12\n1.0\n5.631676 0.000000 0.000000\n2.165078 8.862596 0.000000\n2.693789 2.669233 9.442346\nNa H Au C S O\n1 12 1 4 4 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.345836 0.176242 0.883176 H\n0.654164 0.823758 0.116824 H\n0.258644 0.065372 0.790882 H\n0.741356 0.934628 0.209118 H\n0.555119 0.002410 0.847226 H\n0.444881 0.997590 0.152774 H\n0.706053 0.488417 0.143081 H\n0.293947 0.511583 0.856919 H\n0.663436 0.307750 0.125244 H\n0.336564 0.692250 0.874756 H\n0.573329 0.343311 0.297845 H\n0.426671 0.656689 0.702155 H\n0.000000 0.000000 0.500000 Au\n0.414946 0.102768 0.809593 C\n0.585054 0.897232 0.190407 C\n0.704463 0.363422 0.195436 C\n0.295537 0.636578 0.804564 C\n0.010210 0.280680 0.223398 S\n0.989790 0.719320 0.776602 S\n0.554978 0.221738 0.645695 S\n0.445022 0.778262 0.354305 S\n0.000629 0.101283 0.290454 O\n0.999371 0.898717 0.709546 O\n0.642154 0.112006 0.545536 O\n0.357846 0.887994 0.454464 O\n0.764203 0.274272 0.664893 O\n0.235797 0.725728 0.335107 O\n0.180060 0.292544 0.086667 O\n0.819940 0.707456 0.913333 O\n0.062893 0.347573 0.322197 O\n0.937107 0.652427 0.677803 O\n0.358632 0.340420 0.588249 O\n0.641368 0.659580 0.411751 O\n",
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{
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"structure_string": "K12 Cu4 B8 P16 H12 O68\n1.0\n17.840987 0.000000 0.000000\n0.000000 9.490984 0.000000\n0.000000 3.643707 8.991501\nK Cu B P H O\n12 4 8 16 12 68\ndirect\n0.868752 0.055320 0.015774 K\n0.631248 0.555320 0.015774 K\n0.130863 0.463994 0.372060 K\n0.888006 0.098325 0.543301 K\n0.388006 0.401675 0.456699 K\n0.630863 0.036006 0.627940 K\n0.369137 0.963994 0.372060 K\n0.611994 0.598325 0.543301 K\n0.111994 0.901675 0.456699 K\n0.869137 0.536006 0.627940 K\n0.368752 0.444680 0.984226 K\n0.131248 0.944680 0.984226 K\n0.832302 0.436660 0.025918 Cu\n0.667698 0.936660 0.025918 Cu\n0.332302 0.063340 0.974082 Cu\n0.167698 0.563340 0.974082 Cu\n0.586692 0.206993 0.011142 B\n0.913308 0.706993 0.011142 B\n0.908391 0.492615 0.276698 B\n0.591609 0.992615 0.276698 B\n0.408391 0.007385 0.723302 B\n0.091609 0.507385 0.723302 B\n0.086692 0.293007 0.988858 B\n0.413308 0.793007 0.988858 B\n0.219495 0.222962 0.141715 P\n0.977668 0.269910 0.203784 P\n0.518724 0.256499 0.246882 P\n0.280505 0.722962 0.141715 P\n0.522332 0.769910 0.203784 P\n0.759184 0.393498 0.349172 P\n0.981276 0.756499 0.246882 P\n0.740816 0.893498 0.349172 P\n0.259184 0.106502 0.650828 P\n0.018724 0.243501 0.753118 P\n0.240816 0.606502 0.650828 P\n0.477668 0.230090 0.796216 P\n0.719495 0.277038 0.858285 P\n0.481276 0.743501 0.753118 P\n0.022332 0.730090 0.796216 P\n0.780505 0.777038 0.858285 P\n0.759609 0.151995 0.270733 H\n0.222639 0.167262 0.392203 H\n0.534481 0.474681 0.296939 H\n0.740391 0.651995 0.270733 H\n0.277361 0.667262 0.392203 H\n0.965519 0.974681 0.296939 H\n0.034481 0.025319 0.703061 H\n0.722639 0.332738 0.607797 H\n0.259609 0.348005 0.729267 H\n0.465519 0.525319 0.703061 H\n0.777361 0.832738 0.607797 H\n0.240391 0.848005 0.729267 H\n0.148507 0.184944 0.065110 O\n0.618242 0.068157 0.123538 O\n0.291707 0.189126 0.076143 O\n0.537433 0.291086 0.077513 O\n0.906141 0.273523 0.115729 O\n0.046277 0.338718 0.098243 O\n0.217131 0.389004 0.129076 O\n0.351493 0.684944 0.065110 O\n0.881758 0.568157 0.123538 O\n0.208293 0.689126 0.076143 O\n0.782270 0.049227 0.327034 O\n0.747985 0.349016 0.215449 O\n0.995840 0.109986 0.314418 O\n0.215594 0.115067 0.310655 O\n0.435942 0.255935 0.272245 O\n0.962567 0.791086 0.077513 O\n0.560346 0.103442 0.337066 O\n0.593859 0.773523 0.115729 O\n0.453723 0.838718 0.098243 O\n0.561272 0.377400 0.292084 O\n0.969578 0.378852 0.292855 O\n0.282869 0.889004 0.129076 O\n0.717730 0.549227 0.327034 O\n0.752015 0.849016 0.215449 O\n0.845827 0.414500 0.376859 O\n0.504160 0.609986 0.314418 O\n0.284406 0.615067 0.310655 O\n0.064058 0.755935 0.272245 O\n0.939654 0.603442 0.337066 O\n0.229755 0.222687 0.504783 O\n0.729755 0.277313 0.495217 O\n0.938728 0.877400 0.292084 O\n0.530422 0.878852 0.292855 O\n0.345827 0.085500 0.623141 O\n0.654173 0.914500 0.376859 O\n0.469578 0.121148 0.707145 O\n0.061272 0.122600 0.707916 O\n0.270245 0.722687 0.504783 O\n0.770245 0.777313 0.495217 O\n0.060346 0.396558 0.662934 O\n0.935942 0.244065 0.727755 O\n0.715594 0.384933 0.689345 O\n0.495840 0.390014 0.685582 O\n0.154173 0.585500 0.623141 O\n0.247985 0.150984 0.784551 O\n0.282270 0.450773 0.672966 O\n0.717131 0.110996 0.870924 O\n0.030422 0.621148 0.707145 O\n0.438728 0.622600 0.707916 O\n0.546277 0.161282 0.901757 O\n0.406141 0.226477 0.884271 O\n0.439654 0.896558 0.662934 O\n0.037433 0.208914 0.922487 O\n0.564058 0.744065 0.727755 O\n0.784406 0.884933 0.689345 O\n0.004160 0.890014 0.685582 O\n0.252015 0.650984 0.784551 O\n0.217730 0.950773 0.672966 O\n0.791707 0.310874 0.923857 O\n0.118242 0.431843 0.876462 O\n0.648507 0.315056 0.934890 O\n0.782869 0.610996 0.870924 O\n0.953723 0.661282 0.901757 O\n0.093859 0.726477 0.884271 O\n0.462567 0.708914 0.922487 O\n0.708293 0.810874 0.923857 O\n0.381758 0.931843 0.876462 O\n0.851493 0.815056 0.934890 O\n",
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{
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"structure_string": "Na4 Li8 Ni4 C8 S2 O32\n1.0\n0.000000 6.881215 6.920033\n6.595784 0.000000 6.920033\n6.595784 6.881215 0.000000\nNa Li Ni C S O\n4 8 4 8 2 32\ndirect\n0.525842 0.525842 0.974158 Na\n0.275842 0.275842 0.724158 Na\n0.974158 0.974158 0.525842 Na\n0.724158 0.724158 0.275842 Na\n0.453461 0.810852 0.136475 Li\n0.650789 0.113525 0.439148 Li\n0.136475 0.599211 0.453461 Li\n0.439148 0.796539 0.650789 Li\n0.810852 0.453461 0.599211 Li\n0.113525 0.650789 0.796539 Li\n0.599211 0.136475 0.810852 Li\n0.796539 0.439148 0.113525 Li\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.284191 0.898854 0.904491 C\n0.337536 0.345509 0.351146 C\n0.898854 0.284191 0.912464 C\n0.904491 0.912464 0.284191 C\n0.345509 0.337536 0.965809 C\n0.351146 0.965809 0.337536 C\n0.912464 0.904491 0.898854 C\n0.965809 0.351146 0.345509 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.282067 0.920015 0.029194 O\n0.481277 0.220806 0.329985 O\n0.314382 0.487733 0.231265 O\n0.283380 0.018735 0.762267 O\n0.296901 0.752046 0.915190 O\n0.560726 0.565895 0.564264 O\n0.487733 0.314382 0.966620 O\n0.214137 0.334810 0.497954 O\n0.940885 0.685736 0.684105 O\n0.018735 0.283380 0.935618 O\n0.915190 0.035863 0.296901 O\n0.497954 0.953099 0.214137 O\n0.029194 0.768723 0.282067 O\n0.329985 0.967933 0.481277 O\n0.565895 0.560726 0.309115 O\n0.564264 0.309115 0.560726 O\n0.685736 0.940885 0.689274 O\n0.684105 0.689274 0.940885 O\n0.920015 0.282067 0.768723 O\n0.220806 0.481277 0.967933 O\n0.752046 0.296901 0.035863 O\n0.334810 0.214137 0.953099 O\n0.231265 0.966620 0.314382 O\n0.309115 0.564264 0.565895 O\n0.035863 0.915190 0.752046 O\n0.762267 0.935618 0.283380 O\n0.689274 0.684105 0.685736 O\n0.953099 0.497954 0.334810 O\n0.966620 0.231265 0.487733 O\n0.935618 0.762267 0.018735 O\n0.768723 0.029194 0.920015 O\n0.967933 0.329985 0.220806 O\n",
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{
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{
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"id": "mp-1173088",
"created_at": "2022-09-04T14:40:53.096820Z",
"structure_string": "Ca10 Ta1 Ti8 Al1 Si10 O50\n1.0\n6.683737 0.000000 0.000000\n2.921053 6.506084 0.000000\n3.306891 0.004244 21.915708\nCa Ta Ti Al Si O\n10 1 8 1 10 50\ndirect\n0.165551 0.250317 0.668897 Ca\n0.634362 0.749130 0.731121 Ca\n0.765542 0.250138 0.468892 Ca\n0.234458 0.749862 0.531108 Ca\n0.365638 0.250870 0.268879 Ca\n0.834449 0.749683 0.331103 Ca\n0.978775 0.240644 0.068947 Ca\n0.435355 0.758604 0.130903 Ca\n0.564645 0.241396 0.869097 Ca\n0.021225 0.759356 0.931053 Ca\n0.500000 0.500000 0.000000 Ta\n0.099890 0.499941 0.800327 Ti\n0.099788 0.000369 0.799819 Ti\n0.699923 0.500021 0.599990 Ti\n0.699980 0.000010 0.600040 Ti\n0.300077 0.499979 0.400010 Ti\n0.300020 0.999990 0.399960 Ti\n0.900110 0.500059 0.199673 Ti\n0.900212 0.999631 0.200181 Ti\n0.500000 0.000000 0.000000 Al\n0.163757 0.749935 0.671887 Si\n0.635600 0.250075 0.728254 Si\n0.764032 0.750118 0.471819 Si\n0.235968 0.249882 0.528181 Si\n0.364400 0.749925 0.271746 Si\n0.836243 0.250065 0.328113 Si\n0.954847 0.756774 0.071465 Si\n0.434655 0.245888 0.128149 Si\n0.565345 0.754112 0.871851 Si\n0.045153 0.243226 0.928535 Si\n0.425661 0.405271 0.775323 O\n0.239718 0.885996 0.714203 O\n0.113633 0.250203 0.772508 O\n0.045671 0.614466 0.714276 O\n0.799235 0.093487 0.775067 O\n0.000756 0.905932 0.624821 O\n0.753957 0.385723 0.685862 O\n0.686243 0.749939 0.627479 O\n0.025674 0.405940 0.575112 O\n0.560082 0.114116 0.685758 O\n0.839787 0.885947 0.514228 O\n0.374265 0.594006 0.624920 O\n0.713739 0.250048 0.572520 O\n0.645822 0.614375 0.514227 O\n0.399206 0.094143 0.575164 O\n0.600794 0.905857 0.424836 O\n0.354178 0.385625 0.485773 O\n0.286261 0.749952 0.427480 O\n0.625735 0.405994 0.375080 O\n0.160213 0.114053 0.485772 O\n0.439918 0.885884 0.314242 O\n0.974326 0.594060 0.424888 O\n0.313757 0.250061 0.372521 O\n0.246043 0.614277 0.314138 O\n0.999244 0.094068 0.375179 O\n0.200765 0.906513 0.224933 O\n0.954329 0.385534 0.285724 O\n0.886367 0.749797 0.227492 O\n0.226548 0.404268 0.174888 O\n0.760282 0.114004 0.285797 O\n0.039593 0.885451 0.114199 O\n0.574339 0.594729 0.224677 O\n0.914195 0.249408 0.172513 O\n0.846352 0.613877 0.114205 O\n0.599337 0.092837 0.175007 O\n0.795459 0.907754 0.024323 O\n0.553294 0.385687 0.086137 O\n0.487177 0.755276 0.026959 O\n0.829968 0.403643 0.974705 O\n0.362286 0.113377 0.084309 O\n0.637714 0.886623 0.915691 O\n0.170032 0.596357 0.025295 O\n0.512823 0.244724 0.973041 O\n0.446706 0.614313 0.913863 O\n0.204541 0.092246 0.975677 O\n0.400663 0.907163 0.824993 O\n0.153648 0.386123 0.885795 O\n0.085805 0.750592 0.827487 O\n0.960407 0.114549 0.885801 O\n0.773452 0.595732 0.825112 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Ta",
"Ti",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Ta-Ti",
"density": 3.6111282596138374,
"density_atomic": 0.08394512170268352,
"volume": 953.0035620574077,
"volume_molar": 7.17390199436388,
"formula_full": "Ca10 Ta1 Ti8 Al1 Si10 O50",
"formula_reduced": "Ca10TaTi8Al(SiO5)10",
"formula_anonymous": "ABC8D10E10F50",
"energy": -677.9454236500001,
"energy_per_atom": -8.474317795625002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.5954236500002,
"band_gap": 2.7784,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0400912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.018000Z",
"spacegroup": 2
}
]
}