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"results": [
{
"id": "mp-541975",
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"structure_string": "Rb12 Ta8 S44\n1.0\n8.149894 0.000000 0.000000\n0.000000 12.013702 0.000000\n0.000000 4.511294 19.152409\nRb Ta S\n12 8 44\ndirect\n0.827011 0.498169 0.659766 Rb\n0.327011 0.501831 0.840234 Rb\n0.172989 0.501831 0.340234 Rb\n0.672989 0.498169 0.159766 Rb\n0.811860 0.731407 0.884955 Rb\n0.311860 0.268593 0.615045 Rb\n0.188140 0.268593 0.115045 Rb\n0.688140 0.731407 0.384955 Rb\n0.843856 0.960291 0.643250 Rb\n0.343856 0.039709 0.856750 Rb\n0.156144 0.039709 0.356750 Rb\n0.656144 0.960291 0.143250 Rb\n0.359100 0.788976 0.662801 Ta\n0.859100 0.211024 0.837199 Ta\n0.640900 0.211024 0.337199 Ta\n0.140900 0.788976 0.162801 Ta\n0.226998 0.696326 0.507964 Ta\n0.726998 0.303674 0.992036 Ta\n0.773002 0.303674 0.492036 Ta\n0.273002 0.696326 0.007964 Ta\n0.570411 0.732588 0.735385 S\n0.070411 0.267412 0.764615 S\n0.429589 0.267412 0.264615 S\n0.929589 0.732588 0.235385 S\n0.278830 0.975129 0.685550 S\n0.778830 0.024871 0.814450 S\n0.721170 0.024871 0.314450 S\n0.221170 0.975129 0.185550 S\n0.428308 0.983847 0.597979 S\n0.928308 0.016153 0.902021 S\n0.571692 0.016153 0.402021 S\n0.071692 0.983847 0.097979 S\n0.109000 0.703730 0.721072 S\n0.609000 0.296270 0.778928 S\n0.891000 0.296270 0.278928 S\n0.391000 0.703730 0.221072 S\n0.226582 0.606412 0.659305 S\n0.726582 0.393588 0.840695 S\n0.773418 0.393588 0.340695 S\n0.273418 0.606412 0.159305 S\n0.495129 0.754369 0.552265 S\n0.995129 0.245631 0.947735 S\n0.504871 0.245631 0.447735 S\n0.004871 0.754369 0.052265 S\n0.479475 0.582422 0.547681 S\n0.979475 0.417578 0.952319 S\n0.520525 0.417578 0.452319 S\n0.020525 0.582422 0.047681 S\n0.130354 0.868240 0.542979 S\n0.630354 0.131760 0.957021 S\n0.869646 0.131760 0.457021 S\n0.369646 0.868240 0.042979 S\n0.946873 0.750464 0.531701 S\n0.446873 0.249536 0.968299 S\n0.053127 0.249536 0.468299 S\n0.553127 0.750464 0.031701 S\n0.263545 0.757772 0.392705 S\n0.763545 0.242228 0.107295 S\n0.736455 0.242228 0.607295 S\n0.236455 0.757772 0.892705 S\n0.124711 0.498393 0.513500 S\n0.624711 0.501607 0.986500 S\n0.875289 0.501607 0.486500 S\n0.375289 0.498393 0.013500 S\n",
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"formula_full": "Rb12 Ta8 S44",
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"updated_at": "2021-11-28T01:38:24.796000Z",
"spacegroup": 14
},
{
"id": "mp-573281",
"created_at": "2022-09-04T14:43:59.243603Z",
"structure_string": "K2 Na6 Al8 Ge8 O32\n1.0\n8.776294 0.000000 0.000000\n0.000000 10.283408 0.000000\n0.000000 5.093549 8.998517\nK Na Al Ge O\n2 6 8 8 32\ndirect\n0.422276 0.017662 0.991387 K\n0.922276 0.982338 0.008613 K\n0.397286 0.416012 0.983806 Na\n0.433281 0.003298 0.548749 Na\n0.933281 0.996702 0.451251 Na\n0.437596 0.575427 0.449483 Na\n0.897286 0.583988 0.016194 Na\n0.937596 0.424573 0.550517 Na\n0.241805 0.236422 0.670744 Al\n0.276236 0.668659 0.096972 Al\n0.741805 0.763578 0.329256 Al\n0.776236 0.331341 0.903028 Al\n0.742842 0.916642 0.763538 Al\n0.689107 0.342268 0.331782 Al\n0.242842 0.083358 0.236462 Al\n0.189107 0.657732 0.668218 Al\n0.601896 0.248110 0.667311 Ge\n0.073603 0.320264 0.912379 Ge\n0.101896 0.751890 0.332689 Ge\n0.681200 0.662478 0.678536 Ge\n0.114203 0.906099 0.764807 Ge\n0.573603 0.679736 0.087621 Ge\n0.181200 0.337522 0.321464 Ge\n0.614203 0.093901 0.235193 Ge\n0.754787 0.955103 0.283716 O\n0.642963 0.231166 0.045560 O\n0.703900 0.643640 0.521072 O\n0.119196 0.629063 0.524512 O\n0.142963 0.768834 0.954440 O\n0.889663 0.302075 0.383073 O\n0.920934 0.717276 0.282410 O\n0.718293 0.845601 0.639369 O\n0.118848 0.828445 0.647034 O\n0.431391 0.015187 0.256869 O\n0.931391 0.984813 0.743131 O\n0.659826 0.496877 0.157084 O\n0.106860 0.940674 0.288422 O\n0.218293 0.154399 0.360631 O\n0.100060 0.263426 0.773198 O\n0.618848 0.171555 0.352966 O\n0.279299 0.474110 0.164403 O\n0.606860 0.059326 0.711578 O\n0.619196 0.370937 0.475488 O\n0.389663 0.697925 0.616927 O\n0.254787 0.044897 0.716284 O\n0.987756 0.389102 0.249141 O\n0.600060 0.736574 0.226802 O\n0.159826 0.503123 0.842916 O\n0.748992 0.281716 0.764125 O\n0.721004 0.785882 0.952163 O\n0.203900 0.356360 0.478928 O\n0.420934 0.282724 0.717590 O\n0.487756 0.610898 0.750859 O\n0.248992 0.718284 0.235875 O\n0.221004 0.214118 0.047837 O\n0.779299 0.525890 0.835597 O\n",
"nsites": 56,
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"formula_full": "K2 Na6 Al8 Ge8 O32",
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"updated_at": "2021-11-28T01:36:07.032000Z",
"spacegroup": 4
},
{
"id": "mp-555534",
"created_at": "2022-09-04T14:39:59.651280Z",
"structure_string": "K8 Mn2 Mo8 O30\n1.0\n5.284295 -9.152668 0.000000\n5.284295 9.152668 0.000000\n0.000000 0.000000 8.356870\nK Mn Mo O\n8 2 8 30\ndirect\n0.911735 0.606907 0.140310 K\n0.393093 0.304828 0.140310 K\n0.088265 0.393093 0.859690 K\n0.606907 0.695172 0.859690 K\n0.000000 0.000000 0.000000 K\n0.304828 0.911735 0.859690 K\n0.695172 0.088265 0.140310 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.466585 Mn\n0.333333 0.666667 0.533415 Mn\n0.017118 0.342016 0.360216 Mo\n0.675102 0.017118 0.639784 Mo\n0.333333 0.666667 0.142209 Mo\n0.657984 0.675102 0.360216 Mo\n0.666667 0.333333 0.857791 Mo\n0.342016 0.324898 0.639784 Mo\n0.324898 0.982882 0.360216 Mo\n0.982882 0.657984 0.639784 Mo\n0.479864 0.822497 0.049631 O\n0.218359 0.211107 0.791271 O\n0.520136 0.177503 0.950369 O\n0.665709 0.186500 0.662268 O\n0.186500 0.520791 0.337732 O\n0.275219 0.258445 0.446378 O\n0.494070 0.857345 0.660430 O\n0.781641 0.788893 0.208729 O\n0.505930 0.142655 0.339570 O\n0.813500 0.479209 0.662268 O\n0.983226 0.724781 0.446378 O\n0.479209 0.665709 0.337732 O\n0.857345 0.363275 0.339570 O\n0.657367 0.479864 0.950369 O\n0.342633 0.520136 0.049631 O\n0.177503 0.657367 0.049631 O\n0.363275 0.505930 0.660430 O\n0.636725 0.494070 0.339570 O\n0.016774 0.275219 0.553622 O\n0.211107 0.992748 0.208729 O\n0.142655 0.636725 0.660430 O\n0.258445 0.983226 0.553622 O\n0.007252 0.218359 0.208729 O\n0.788893 0.007252 0.791271 O\n0.822497 0.342633 0.950369 O\n0.520791 0.334291 0.662268 O\n0.741555 0.016774 0.446378 O\n0.724781 0.741555 0.553622 O\n0.334291 0.813500 0.337732 O\n0.992748 0.781641 0.791271 O\n",
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"formula_full": "K8 Mn2 Mo8 O30",
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},
{
"id": "mp-768722",
"created_at": "2022-09-04T14:47:12.674323Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n7.930769 0.000000 0.000000\n-1.913065 8.251965 0.000000\n-2.075849 -4.106013 8.441038\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.957552 0.938550 0.777757 Li\n0.265210 0.718453 0.757730 Li\n0.238959 0.786130 0.260174 Li\n0.535749 0.550794 0.245502 Li\n0.165854 0.390046 0.889505 Li\n0.042448 0.061450 0.222243 Li\n0.834146 0.609954 0.110495 Li\n0.464251 0.449206 0.754498 Li\n0.761041 0.213870 0.739826 Li\n0.734790 0.281547 0.242270 Li\n0.801682 0.548801 0.657241 Fe\n0.304469 0.046052 0.653549 Fe\n0.695531 0.953948 0.346451 Fe\n0.198318 0.451199 0.342759 Fe\n0.939222 0.697668 0.422817 P\n0.562205 0.805146 0.582623 P\n0.060778 0.302332 0.577183 P\n0.437795 0.194854 0.417377 P\n0.987566 0.732713 0.955149 C\n0.503248 0.254835 0.939721 C\n0.496752 0.745165 0.060279 C\n0.012434 0.267287 0.044851 C\n0.052425 0.767930 0.851662 O\n0.395467 0.631925 0.918084 O\n0.063999 0.640989 0.324327 O\n0.053396 0.862280 0.586632 O\n0.837066 0.596431 0.901989 O\n0.455237 0.640160 0.422794 O\n0.424386 0.866268 0.667477 O\n0.346298 0.135896 0.902214 O\n0.946604 0.137720 0.413368 O\n0.936001 0.359011 0.675673 O\n0.704073 0.767717 0.690918 O\n0.202636 0.251302 0.679382 O\n0.065388 0.826184 0.106203 O\n0.827599 0.534923 0.439489 O\n0.449120 0.741781 0.182859 O\n0.334482 0.034065 0.448750 O\n0.947575 0.232070 0.148338 O\n0.665518 0.965935 0.551250 O\n0.550880 0.258219 0.817141 O\n0.172401 0.465077 0.560511 O\n0.934612 0.173816 0.893797 O\n0.797364 0.748698 0.320618 O\n0.295927 0.232283 0.309082 O\n0.653702 0.864104 0.097786 O\n0.575614 0.133732 0.332523 O\n0.544763 0.359840 0.577206 O\n0.162934 0.403569 0.098011 O\n0.604533 0.368075 0.081916 O\n",
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"formula_full": "Li10 Fe4 P4 C4 O28",
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},
{
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"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n8.250974 0.000000 0.000000\n-2.073411 7.997953 0.000000\n-2.753939 -3.297080 8.372017\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.689454 0.947732 0.904190 Li\n0.183584 0.437670 0.896200 Li\n0.464702 0.509595 0.719230 Li\n0.745224 0.233956 0.730736 Li\n0.973870 0.988392 0.733265 Li\n0.535298 0.490405 0.280770 Li\n0.026130 0.011608 0.266735 Li\n0.254776 0.766044 0.269264 Li\n0.816416 0.562330 0.103800 Li\n0.310546 0.052268 0.095810 Li\n0.819409 0.568104 0.667971 Fe\n0.308189 0.053770 0.668603 Fe\n0.691811 0.946230 0.331397 Fe\n0.180591 0.431896 0.332029 Fe\n0.058015 0.295807 0.586288 P\n0.555709 0.805705 0.580978 P\n0.444291 0.194295 0.419022 P\n0.941985 0.704193 0.413712 P\n0.501706 0.265977 0.955861 C\n0.005856 0.763711 0.969007 C\n0.498294 0.734023 0.044139 C\n0.994144 0.236289 0.030993 C\n0.877186 0.614416 0.932988 O\n0.368133 0.118567 0.923882 O\n0.406262 0.615957 0.906235 O\n0.532703 0.282614 0.829315 O\n0.883546 0.139171 0.883377 O\n0.027494 0.815407 0.854411 O\n0.641648 0.716114 0.691997 O\n0.484279 0.928835 0.683361 O\n0.968500 0.394279 0.686165 O\n0.150084 0.204955 0.697807 O\n0.590722 0.330525 0.580241 O\n0.706157 0.932668 0.547372 O\n0.204958 0.422086 0.556356 O\n0.080662 0.846890 0.578625 O\n0.409278 0.669475 0.419759 O\n0.293843 0.067332 0.452628 O\n0.795042 0.577914 0.443644 O\n0.919338 0.153110 0.421375 O\n0.358352 0.283886 0.308003 O\n0.515721 0.071165 0.316639 O\n0.031500 0.605721 0.313835 O\n0.849916 0.795045 0.302193 O\n0.467297 0.717386 0.170685 O\n0.593738 0.384043 0.093765 O\n0.972506 0.184593 0.145589 O\n0.116454 0.860829 0.116623 O\n0.122814 0.385584 0.067012 O\n0.631867 0.881433 0.076118 O\n",
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{
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"structure_string": "Mg6 Cr4 Si8 O28\n1.0\n3.793047 8.362777 0.000000\n-3.793047 8.362777 0.000000\n0.000000 5.454488 8.128154\nMg Cr Si O\n6 4 8 28\ndirect\n0.098635 0.265400 0.084983 Mg\n0.734600 0.901365 0.415017 Mg\n0.265400 0.098635 0.584983 Mg\n0.379079 0.620921 0.750000 Mg\n0.901365 0.734600 0.915017 Mg\n0.620921 0.379079 0.250000 Mg\n0.788941 0.211059 0.750000 Cr\n0.211059 0.788941 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.532539 0.106903 0.707654 Si\n0.106903 0.532539 0.207654 Si\n0.525531 0.229102 0.102359 Si\n0.229102 0.525531 0.602359 Si\n0.893097 0.467461 0.792346 Si\n0.474469 0.770898 0.897641 Si\n0.770898 0.474469 0.397641 Si\n0.467461 0.893097 0.292346 Si\n0.857769 0.289531 0.329250 O\n0.960927 0.875087 0.422788 O\n0.472840 0.629835 0.084530 O\n0.875087 0.960927 0.922788 O\n0.255647 0.931138 0.320265 O\n0.066330 0.486181 0.622309 O\n0.629835 0.472840 0.584530 O\n0.068862 0.744353 0.179735 O\n0.933670 0.513819 0.377691 O\n0.649664 0.671703 0.255604 O\n0.039073 0.124913 0.577212 O\n0.744353 0.068862 0.679735 O\n0.513819 0.933670 0.877691 O\n0.289531 0.857769 0.829250 O\n0.671703 0.649664 0.755604 O\n0.931138 0.255647 0.820265 O\n0.907378 0.491547 0.937585 O\n0.350336 0.328297 0.744396 O\n0.508453 0.092622 0.562415 O\n0.328297 0.350336 0.244396 O\n0.486181 0.066330 0.122309 O\n0.124913 0.039073 0.077212 O\n0.491547 0.907378 0.437585 O\n0.527160 0.370165 0.915470 O\n0.092622 0.508453 0.062415 O\n0.370165 0.527160 0.415470 O\n0.710469 0.142231 0.170750 O\n0.142231 0.710469 0.670750 O\n",
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"created_at": "2022-09-04T14:42:24.633728Z",
"structure_string": "K4 Na36 In8 O32\n1.0\n7.365903 0.000000 0.000000\n0.000000 9.200035 0.000000\n0.000000 0.000000 18.223823\nK Na In O\n4 36 8 32\ndirect\n0.750000 0.858870 0.032344 K\n0.250000 0.358870 0.467656 K\n0.250000 0.141130 0.967656 K\n0.750000 0.641130 0.532344 K\n0.250000 0.153286 0.613834 Na\n0.750000 0.177281 0.803085 Na\n0.750000 0.653286 0.886166 Na\n0.750000 0.176457 0.646553 Na\n0.250000 0.346714 0.113834 Na\n0.995659 0.900744 0.881530 Na\n0.750000 0.846714 0.386166 Na\n0.750000 0.322719 0.303085 Na\n0.250000 0.676457 0.853447 Na\n0.495659 0.400744 0.618470 Na\n0.036871 0.044703 0.429098 Na\n0.750000 0.323543 0.146553 Na\n0.504341 0.900744 0.881530 Na\n0.495659 0.099256 0.118470 Na\n0.457702 0.950762 0.725060 Na\n0.250000 0.823543 0.353447 Na\n0.542298 0.049238 0.274940 Na\n0.963129 0.544703 0.070902 Na\n0.957702 0.049238 0.274940 Na\n0.536871 0.955297 0.570902 Na\n0.542298 0.450762 0.774940 Na\n0.036871 0.455297 0.929098 Na\n0.463129 0.044703 0.429098 Na\n0.250000 0.677281 0.696915 Na\n0.963129 0.955297 0.570902 Na\n0.042298 0.950762 0.725060 Na\n0.995659 0.599256 0.381530 Na\n0.504341 0.599256 0.381530 Na\n0.463129 0.455297 0.929098 Na\n0.536871 0.544703 0.070902 Na\n0.250000 0.822719 0.196915 Na\n0.457702 0.549238 0.225060 Na\n0.004341 0.400744 0.618470 Na\n0.042298 0.549238 0.225060 Na\n0.004341 0.099256 0.118470 Na\n0.957702 0.450762 0.774940 Na\n0.750000 0.783780 0.215692 In\n0.250000 0.216220 0.784308 In\n0.750000 0.257326 0.467096 In\n0.750000 0.716220 0.715692 In\n0.250000 0.757326 0.032904 In\n0.750000 0.242674 0.967096 In\n0.250000 0.283780 0.284308 In\n0.250000 0.742674 0.532904 In\n0.516707 0.783358 0.283085 O\n0.250000 0.412699 0.842234 O\n0.016707 0.216642 0.716915 O\n0.750000 0.510499 0.666762 O\n0.750000 0.989501 0.166762 O\n0.022679 0.701213 0.967686 O\n0.250000 0.896187 0.622509 O\n0.477321 0.701213 0.967686 O\n0.483293 0.216642 0.716915 O\n0.750000 0.040863 0.915027 O\n0.983293 0.716642 0.783085 O\n0.022679 0.798787 0.467686 O\n0.250000 0.489501 0.333238 O\n0.522679 0.201213 0.532314 O\n0.250000 0.010499 0.833238 O\n0.750000 0.587301 0.157766 O\n0.483293 0.283358 0.216915 O\n0.750000 0.396187 0.877491 O\n0.522679 0.298787 0.032314 O\n0.977321 0.201213 0.532314 O\n0.250000 0.959137 0.084973 O\n0.750000 0.103813 0.377491 O\n0.250000 0.087301 0.342234 O\n0.750000 0.912699 0.657766 O\n0.983293 0.783358 0.283085 O\n0.750000 0.459137 0.415027 O\n0.250000 0.603813 0.122509 O\n0.250000 0.540863 0.584973 O\n0.016707 0.283358 0.216915 O\n0.977321 0.298787 0.032314 O\n0.477321 0.798787 0.467686 O\n0.516707 0.716642 0.783085 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"K",
"Na",
"In",
"O"
],
"chemical_system": "In-K-Na-O",
"density": 3.246611195546793,
"density_atomic": 0.06477911692525631,
"volume": 1234.9658932878924,
"volume_molar": 9.296423053973534,
"formula_full": "K4 Na36 In8 O32",
"formula_reduced": "KNa9In2O8",
"formula_anonymous": "AB2C8D9",
"energy": -365.65462154,
"energy_per_atom": -4.57068276925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.67062154,
"band_gap": 1.9078,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0959626,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.987000Z",
"spacegroup": 62
}
]
}