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{
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"structure_string": "Li8 V4 B20 O40\n1.0\n15.402505 0.000000 0.000000\n0.000000 7.262050 0.000000\n0.000000 0.112059 7.289604\nLi V B O\n8 4 20 40\ndirect\n0.831321 0.901185 0.999908 Li\n0.668679 0.901185 0.499908 Li\n0.074005 0.694854 0.590522 Li\n0.425995 0.694854 0.090522 Li\n0.574005 0.305146 0.909478 Li\n0.925995 0.305146 0.409478 Li\n0.331321 0.098815 0.500092 Li\n0.168679 0.098815 0.000092 Li\n0.875905 0.847971 0.535574 V\n0.624095 0.847971 0.035574 V\n0.375905 0.152029 0.964426 V\n0.124095 0.152029 0.464426 V\n0.974001 0.797922 0.908735 B\n0.525999 0.797922 0.408735 B\n0.223372 0.783436 0.521325 B\n0.276628 0.783436 0.021325 B\n0.495757 0.752771 0.733381 B\n0.004243 0.752771 0.233381 B\n0.379552 0.681991 0.505314 B\n0.120448 0.681991 0.005314 B\n0.741906 0.542395 0.501082 B\n0.758094 0.542395 0.001082 B\n0.241906 0.457605 0.998918 B\n0.258094 0.457605 0.498918 B\n0.879552 0.318009 0.994686 B\n0.620448 0.318009 0.494686 B\n0.995757 0.247229 0.766619 B\n0.504243 0.247229 0.266619 B\n0.723372 0.216564 0.978675 B\n0.776628 0.216564 0.478675 B\n0.474001 0.202078 0.591265 B\n0.025999 0.202078 0.091265 B\n0.157623 0.906910 0.538800 O\n0.342377 0.906910 0.038800 O\n0.911339 0.849683 0.787278 O\n0.588661 0.849683 0.287278 O\n0.190978 0.829505 0.993761 O\n0.548545 0.829051 0.593944 O\n0.309022 0.829505 0.493761 O\n0.951455 0.829051 0.093944 O\n0.523707 0.750203 0.912301 O\n0.976293 0.750203 0.412301 O\n0.767224 0.722743 0.509460 O\n0.052741 0.723534 0.862258 O\n0.732776 0.722743 0.009460 O\n0.447259 0.723534 0.362258 O\n0.416997 0.682076 0.690186 O\n0.083003 0.682076 0.190186 O\n0.197376 0.597093 0.537275 O\n0.302624 0.597093 0.037275 O\n0.657372 0.497961 0.530689 O\n0.157372 0.502039 0.969311 O\n0.842628 0.497961 0.030689 O\n0.342628 0.502039 0.469311 O\n0.697376 0.402907 0.962725 O\n0.802624 0.402907 0.462725 O\n0.916997 0.317924 0.809814 O\n0.583003 0.317924 0.309814 O\n0.552741 0.276466 0.637742 O\n0.267224 0.277257 0.990540 O\n0.947259 0.276466 0.137742 O\n0.232776 0.277257 0.490540 O\n0.023707 0.249797 0.587699 O\n0.476293 0.249797 0.087699 O\n0.048545 0.170949 0.906056 O\n0.690978 0.170495 0.506239 O\n0.451455 0.170949 0.406056 O\n0.809022 0.170495 0.006239 O\n0.411339 0.150317 0.712722 O\n0.088661 0.150317 0.212722 O\n0.657623 0.093090 0.961200 O\n0.842377 0.093090 0.461200 O\n",
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{
"id": "mp-541826",
"created_at": "2022-09-04T14:45:54.983583Z",
"structure_string": "Ti2 Al4 Br16\n1.0\n4.344208 9.531381 0.000000\n-4.344208 9.531381 0.000000\n0.000000 7.826585 9.846375\nTi Al Br\n2 4 16\ndirect\n0.997348 0.002652 0.250000 Ti\n0.002652 0.997348 0.750000 Ti\n0.325676 0.841433 0.471522 Al\n0.158567 0.674324 0.028478 Al\n0.674324 0.158567 0.528478 Al\n0.841433 0.325676 0.971522 Al\n0.618277 0.693971 0.449354 Br\n0.306029 0.381723 0.050646 Br\n0.381723 0.306029 0.550646 Br\n0.693971 0.618277 0.949354 Br\n0.164873 0.130079 0.485025 Br\n0.869921 0.835127 0.014975 Br\n0.835127 0.869921 0.514975 Br\n0.130079 0.164873 0.985025 Br\n0.308267 0.856866 0.283975 Br\n0.143134 0.691733 0.216025 Br\n0.691733 0.143134 0.716025 Br\n0.856866 0.308267 0.783975 Br\n0.164759 0.709375 0.679375 Br\n0.290625 0.835241 0.820625 Br\n0.835241 0.290625 0.320625 Br\n0.709375 0.164759 0.179375 Br\n",
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{
"id": "mp-1210586",
"created_at": "2022-09-04T14:46:19.422691Z",
"structure_string": "Na4 Ca8 Zr4 Si8 O36\n1.0\n10.507416 0.000000 0.000000\n0.000000 7.499316 0.000000\n0.000000 3.804119 10.348065\nNa Ca Zr Si O\n4 8 4 8 36\ndirect\n0.327382 0.808311 0.629039 Na\n0.827382 0.191689 0.370961 Na\n0.170345 0.433898 0.870913 Na\n0.670345 0.566102 0.129087 Na\n0.054685 0.542418 0.151417 Ca\n0.554685 0.457582 0.848583 Ca\n0.448256 0.199122 0.353121 Ca\n0.948256 0.800878 0.646879 Ca\n0.679643 0.047783 0.125900 Ca\n0.179643 0.952217 0.874100 Ca\n0.443598 0.698095 0.347948 Ca\n0.943598 0.301905 0.652052 Ca\n0.046770 0.041916 0.154472 Zr\n0.546770 0.958084 0.845528 Zr\n0.810794 0.689422 0.375532 Zr\n0.310794 0.310578 0.624468 Zr\n0.374059 0.560685 0.062696 Si\n0.874059 0.439315 0.937304 Si\n0.127270 0.115793 0.433303 Si\n0.627270 0.884207 0.566697 Si\n0.373588 0.126416 0.071306 Si\n0.873588 0.873584 0.928694 Si\n0.127897 0.697587 0.425686 Si\n0.627897 0.302413 0.574314 Si\n0.390025 0.362032 0.026296 O\n0.890025 0.637968 0.973704 O\n0.987636 0.312279 0.032833 O\n0.487636 0.687721 0.967167 O\n0.410788 0.020971 0.220899 O\n0.910788 0.979029 0.779101 O\n0.253023 0.567787 0.474973 O\n0.753023 0.432213 0.525027 O\n0.406712 0.515943 0.213258 O\n0.906712 0.484057 0.786742 O\n0.372928 0.475443 0.729557 O\n0.872928 0.524557 0.270443 O\n0.488125 0.083355 0.981560 O\n0.988125 0.916645 0.018440 O\n0.145403 0.879304 0.478330 O\n0.645403 0.120696 0.521670 O\n0.230974 0.643338 0.018608 O\n0.730974 0.356662 0.981392 O\n0.121824 0.770998 0.267678 O\n0.621824 0.229002 0.732322 O\n0.652260 0.740359 0.271246 O\n0.152260 0.259641 0.728754 O\n0.881620 0.961574 0.254665 O\n0.381620 0.038426 0.745335 O\n0.992224 0.605889 0.490592 O\n0.492224 0.394111 0.509408 O\n0.112519 0.200473 0.273866 O\n0.612519 0.799527 0.726134 O\n0.500430 0.856167 0.492345 O\n0.000430 0.143833 0.507655 O\n0.261467 0.181981 0.479981 O\n0.761467 0.818019 0.520019 O\n0.227826 0.087144 0.034966 O\n0.727826 0.912856 0.965034 O\n0.643929 0.242871 0.247256 O\n0.143929 0.757129 0.752744 O\n",
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{
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"structure_string": "Na4 B8 O34\n1.0\n6.303228 5.156318 0.000000\n-6.303228 5.156318 0.000000\n0.000000 3.158841 12.544305\nNa B O\n4 8 34\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500045 0.499955 0.750000 Na\n0.499955 0.500045 0.250000 Na\n0.960951 0.234583 0.722237 B\n0.765417 0.039049 0.777763 B\n0.039049 0.765417 0.277763 B\n0.234583 0.960951 0.222237 B\n0.821248 0.221982 0.899055 B\n0.778018 0.178752 0.600945 B\n0.178752 0.778018 0.100945 B\n0.221982 0.821248 0.399055 B\n0.944311 0.055689 0.750000 O\n0.055689 0.944311 0.250000 O\n0.955601 0.318946 0.807495 O\n0.681054 0.044399 0.692505 O\n0.044399 0.681054 0.192505 O\n0.318946 0.955601 0.307495 O\n0.921060 0.292712 0.625495 O\n0.707288 0.078940 0.874505 O\n0.078940 0.707288 0.374505 O\n0.292712 0.921060 0.125495 O\n0.309254 0.242412 0.695460 O\n0.757588 0.690746 0.804540 O\n0.690746 0.757588 0.304540 O\n0.242412 0.309254 0.195460 O\n0.802638 0.276753 0.989174 O\n0.723247 0.197362 0.510826 O\n0.197362 0.723247 0.010826 O\n0.276753 0.802638 0.489174 O\n0.460658 0.535502 0.968931 O\n0.464498 0.539342 0.531069 O\n0.539342 0.464498 0.031069 O\n0.535502 0.460658 0.468931 O\n0.341355 0.103252 0.683287 O\n0.896748 0.658645 0.816713 O\n0.658645 0.896748 0.316713 O\n0.103252 0.341355 0.183287 O\n0.840844 0.800408 0.016002 O\n0.199592 0.159156 0.483998 O\n0.159156 0.199592 0.983998 O\n0.800408 0.840844 0.516002 O\n0.774450 0.709974 0.584069 O\n0.290026 0.225550 0.915931 O\n0.225550 0.290026 0.415931 O\n0.709974 0.774450 0.084069 O\n",
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{
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"structure_string": "K6 Fe2 Mo8 O30\n1.0\n0.000000 5.848976 0.000000\n-0.111560 0.000000 8.182519\n17.045650 2.924488 -0.562268\nK Fe Mo O\n6 2 8 30\ndirect\n0.603189 0.766080 0.793622 K\n0.396811 0.233920 0.206378 K\n0.515943 0.224358 0.968114 K\n0.484057 0.775642 0.031886 K\n0.185465 0.526313 0.629070 K\n0.814535 0.473687 0.370930 K\n0.181439 0.020205 0.637121 Fe\n0.818561 0.979795 0.362879 Fe\n0.059504 0.511447 0.880991 Mo\n0.940496 0.488553 0.119009 Mo\n0.719995 0.815476 0.560011 Mo\n0.280005 0.184524 0.439989 Mo\n0.649545 0.266483 0.700910 Mo\n0.350455 0.733517 0.299090 Mo\n0.070635 0.046109 0.858729 Mo\n0.929365 0.953891 0.141271 Mo\n0.601304 0.197440 0.797392 O\n0.398696 0.802560 0.202608 O\n0.934112 0.194060 0.650289 O\n0.415598 0.194060 0.650289 O\n0.065888 0.805940 0.349711 O\n0.584402 0.805940 0.349711 O\n0.289228 0.960350 0.902258 O\n0.808514 0.960350 0.902258 O\n0.710772 0.039650 0.097742 O\n0.191486 0.039650 0.097742 O\n0.122428 0.989587 0.755144 O\n0.877572 0.010413 0.244856 O\n0.107747 0.579295 0.784506 O\n0.892253 0.420705 0.215494 O\n0.057119 0.273529 0.885763 O\n0.942881 0.726471 0.114237 O\n0.434776 0.843329 0.621746 O\n0.943478 0.843329 0.621746 O\n0.565224 0.156671 0.378254 O\n0.056522 0.156671 0.378254 O\n0.759343 0.953077 0.481314 O\n0.240657 0.046923 0.518686 O\n0.739424 0.614253 0.521151 O\n0.260576 0.385747 0.478849 O\n0.647941 0.482437 0.704117 O\n0.352059 0.517563 0.295883 O\n0.791407 0.592631 0.927773 O\n0.280820 0.592631 0.927773 O\n0.208593 0.407369 0.072227 O\n0.719180 0.407369 0.072227 O\n",
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{
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"structure_string": "P8 W8 O44\n1.0\n12.742687 0.000000 0.000000\n0.000000 7.998388 0.000000\n0.000000 0.333462 8.003270\nP W O\n8 8 44\ndirect\n0.750000 0.747795 0.106155 P\n0.004134 0.749776 0.615664 P\n0.495866 0.749776 0.615664 P\n0.250000 0.927755 0.344243 P\n0.995866 0.250224 0.384336 P\n0.504134 0.250224 0.384336 P\n0.250000 0.252205 0.893845 P\n0.750000 0.072245 0.655757 P\n0.997932 0.149276 0.807632 W\n0.002068 0.850724 0.192368 W\n0.250000 0.637540 0.690229 W\n0.750000 0.638697 0.694078 W\n0.250000 0.361303 0.305922 W\n0.502068 0.149276 0.807632 W\n0.497932 0.850724 0.192368 W\n0.750000 0.362460 0.309771 W\n0.505665 0.743735 0.421474 O\n0.250000 0.103900 0.408006 O\n0.250000 0.443174 0.515714 O\n0.500000 0.000000 0.000000 O\n0.346867 0.169043 0.815813 O\n0.994335 0.743735 0.421474 O\n0.096546 0.629069 0.664720 O\n0.095162 0.331106 0.305698 O\n0.000000 0.000000 0.000000 O\n0.475135 0.923818 0.671543 O\n0.904838 0.668894 0.694302 O\n0.250000 0.787982 0.839472 O\n0.750000 0.203705 0.508300 O\n0.903454 0.370931 0.335280 O\n0.474678 0.669330 0.088651 O\n0.250000 0.226550 0.083069 O\n0.974678 0.330670 0.911349 O\n0.750000 0.556826 0.484286 O\n0.347971 0.897057 0.234413 O\n0.750000 0.896100 0.591994 O\n0.750000 0.556589 0.152493 O\n0.750000 0.773450 0.916931 O\n0.524865 0.076182 0.328457 O\n0.494335 0.256265 0.578526 O\n0.403454 0.629069 0.664720 O\n0.250000 0.443411 0.847507 O\n0.750000 0.212018 0.160528 O\n0.025322 0.669330 0.088651 O\n0.153133 0.169043 0.815813 O\n0.250000 0.796295 0.491700 O\n0.652029 0.102943 0.765587 O\n0.596546 0.370931 0.335280 O\n0.250000 0.547468 0.187561 O\n0.847971 0.102943 0.765587 O\n0.404838 0.331106 0.305698 O\n0.846867 0.830957 0.184187 O\n0.653133 0.830957 0.184187 O\n0.005665 0.256265 0.578526 O\n0.595162 0.668894 0.694302 O\n0.024865 0.923818 0.671543 O\n0.152029 0.897057 0.234413 O\n0.975135 0.076182 0.328457 O\n0.525322 0.330670 0.911349 O\n0.750000 0.452532 0.812439 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 4.931499668095166,
"density_atomic": 0.07355637163246054,
"volume": 815.7009198306066,
"volume_molar": 8.18710959546898,
"formula_full": "P8 W8 O44",
"formula_reduced": "P2W2O11",
"formula_anonymous": "A2B2C11",
"energy": -507.32802453,
"energy_per_atom": -8.4554670755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -441.59602453,
"band_gap": 2.8508,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.321000Z",
"spacegroup": 11
}
]
}