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{
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"structure_string": "Li12 Mn3 Ni1 P4 C4 O28\n1.0\n6.581806 0.000000 0.000000\n0.000000 8.515234 0.000000\n0.000000 0.781857 9.960436\nLi Mn Ni P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.907765 0.619438 Li\n0.000000 0.903972 0.118860 Li\n0.224165 0.726933 0.876896 Li\n0.775835 0.726933 0.876896 Li\n0.224171 0.725637 0.376250 Li\n0.775829 0.725637 0.376250 Li\n0.724742 0.272901 0.621881 Li\n0.275258 0.272901 0.621881 Li\n0.725138 0.273752 0.124619 Li\n0.274862 0.273752 0.124619 Li\n0.500000 0.093393 0.880376 Li\n0.500000 0.093015 0.379884 Li\n0.500000 0.659704 0.611228 Mn\n0.500000 0.659508 0.111572 Mn\n0.000000 0.339819 0.888868 Mn\n0.000000 0.333164 0.396574 Ni\n0.000000 0.590107 0.636275 P\n0.000000 0.586377 0.141863 P\n0.500000 0.409093 0.860552 P\n0.500000 0.409678 0.359914 P\n0.500000 0.967359 0.648700 C\n0.500000 0.967163 0.148719 C\n0.000000 0.032695 0.851621 C\n0.000000 0.039386 0.351577 C\n0.500000 0.930024 0.525780 O\n0.000000 0.886207 0.821967 O\n0.500000 0.929476 0.025814 O\n0.500000 0.855790 0.746155 O\n0.000000 0.893354 0.321576 O\n0.500000 0.855805 0.246282 O\n0.184015 0.691026 0.583687 O\n0.815985 0.691026 0.583687 O\n0.183213 0.689084 0.088869 O\n0.816787 0.689084 0.088869 O\n0.500000 0.579696 0.905309 O\n0.000000 0.574795 0.793324 O\n0.500000 0.580117 0.404861 O\n0.000000 0.566500 0.299304 O\n0.500000 0.422617 0.703350 O\n0.000000 0.420676 0.588630 O\n0.500000 0.422570 0.202859 O\n0.000000 0.419677 0.091172 O\n0.316085 0.309494 0.914789 O\n0.683915 0.309494 0.914789 O\n0.686446 0.310969 0.413690 O\n0.313554 0.310969 0.413690 O\n0.000000 0.143945 0.754071 O\n0.500000 0.113390 0.678011 O\n0.000000 0.153733 0.256890 O\n0.000000 0.069486 0.974475 O\n0.500000 0.113188 0.177944 O\n0.000000 0.077163 0.474842 O\n",
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"formula_full": "Li12 Mn3 Ni1 P4 C4 O28",
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{
"id": "mp-1198250",
"created_at": "2022-09-04T14:43:39.045741Z",
"structure_string": "Zn8 As6 C6 N6 O26\n1.0\n15.747573 0.000000 0.000000\n0.000000 7.957731 0.000000\n0.000000 0.393211 7.950540\nZn As C N O\n8 6 6 6 26\ndirect\n0.802776 0.916155 0.801371 Zn\n0.302776 0.083845 0.198629 Zn\n0.795116 0.222039 0.069876 Zn\n0.295116 0.777961 0.930124 Zn\n0.960992 0.196238 0.801225 Zn\n0.460992 0.803762 0.198775 Zn\n0.934476 0.908954 0.121225 Zn\n0.434476 0.091046 0.878775 Zn\n0.886994 0.564297 0.911014 As\n0.386994 0.435703 0.088986 As\n0.626177 0.982421 0.001257 As\n0.126177 0.017579 0.998743 As\n0.857387 0.097919 0.451060 As\n0.357387 0.902081 0.548940 As\n0.574290 0.213433 0.433012 C\n0.074290 0.786567 0.566988 C\n0.085038 0.449847 0.220273 C\n0.585038 0.550153 0.779727 C\n0.744602 0.630665 0.366792 C\n0.244602 0.369335 0.633208 C\n0.597343 0.079899 0.485009 N\n0.097343 0.920101 0.514991 N\n0.109872 0.478423 0.082156 N\n0.609872 0.521577 0.917844 N\n0.813827 0.587885 0.406081 N\n0.313827 0.412115 0.593919 N\n0.873660 0.062481 0.947958 O\n0.373660 0.937519 0.052042 O\n0.778635 0.041232 0.591627 O\n0.278635 0.958768 0.408373 O\n0.863884 0.710497 0.752036 O\n0.363884 0.289503 0.247964 O\n0.702636 0.849398 0.929429 O\n0.202636 0.150602 0.070571 O\n0.798384 0.447805 0.964277 O\n0.298384 0.552195 0.035723 O\n0.824773 0.248716 0.304793 O\n0.324773 0.751284 0.695207 O\n0.674971 0.167045 0.052959 O\n0.174971 0.832955 0.947041 O\n0.967222 0.432003 0.854183 O\n0.467222 0.567997 0.145817 O\n0.576341 0.892147 0.173545 O\n0.076341 0.107853 0.826455 O\n0.942338 0.171940 0.561570 O\n0.442338 0.828060 0.438430 O\n0.888326 0.923209 0.347072 O\n0.388326 0.076791 0.652928 O\n0.919885 0.671220 0.082955 O\n0.419885 0.328780 0.917045 O\n0.552446 0.028796 0.845936 O\n0.052446 0.971204 0.154064 O\n",
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{
"id": "mp-25811",
"created_at": "2022-09-04T14:43:42.165266Z",
"structure_string": "Li6 V4 P10 O32\n1.0\n7.007927 0.000000 0.000000\n0.000000 5.050249 0.000000\n0.000000 0.998708 18.328051\nLi V P O\n6 4 10 32\ndirect\n0.322257 0.739072 0.033606 Li\n0.984482 0.500000 0.250000 Li\n0.322257 0.260928 0.466394 Li\n0.677743 0.739072 0.533606 Li\n0.015518 0.500000 0.750000 Li\n0.677743 0.260928 0.966394 Li\n0.821703 0.733352 0.090481 V\n0.821703 0.266648 0.409519 V\n0.178297 0.733352 0.590481 V\n0.178297 0.266648 0.909519 V\n0.130205 0.227075 0.086689 P\n0.531646 0.257366 0.124197 P\n0.756081 0.000000 0.250000 P\n0.531646 0.742634 0.375803 P\n0.130205 0.772925 0.413311 P\n0.869795 0.227075 0.586689 P\n0.468354 0.257366 0.624197 P\n0.243919 0.000000 0.750000 P\n0.468354 0.742634 0.875803 P\n0.869795 0.772925 0.913311 P\n0.208910 0.382949 0.019009 O\n0.621708 0.080122 0.069432 O\n0.082135 0.940457 0.071654 O\n0.546727 0.552632 0.106641 O\n0.986306 0.383427 0.129847 O\n0.315339 0.187021 0.142690 O\n0.615049 0.192539 0.204519 O\n0.866653 0.822139 0.202192 O\n0.866653 0.177861 0.297808 O\n0.615049 0.807461 0.295481 O\n0.315339 0.812979 0.357310 O\n0.986306 0.616573 0.370153 O\n0.546727 0.447368 0.393359 O\n0.082135 0.059543 0.428346 O\n0.621708 0.919878 0.430568 O\n0.208910 0.617051 0.480991 O\n0.791090 0.382949 0.519009 O\n0.378292 0.080122 0.569432 O\n0.917865 0.940457 0.571654 O\n0.453273 0.552632 0.606641 O\n0.013694 0.383427 0.629847 O\n0.684661 0.187021 0.642690 O\n0.384951 0.192539 0.704519 O\n0.133347 0.822139 0.702192 O\n0.133347 0.177861 0.797808 O\n0.384951 0.807461 0.795481 O\n0.684661 0.812979 0.857310 O\n0.013694 0.616573 0.870153 O\n0.453273 0.447368 0.893359 O\n0.917865 0.059543 0.928346 O\n0.378292 0.919878 0.930568 O\n0.791090 0.617051 0.980991 O\n",
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{
"id": "mp-734845",
"created_at": "2022-09-04T14:43:35.306388Z",
"structure_string": "K12 Ta4 O8 F28\n1.0\n7.245317 0.000000 0.000000\n0.000000 9.766807 0.000000\n0.000000 0.000000 14.067198\nK Ta O F\n12 4 8 28\ndirect\n0.265430 0.750000 0.173360 K\n0.765430 0.750000 0.326640 K\n0.734570 0.250000 0.826640 K\n0.234570 0.250000 0.673360 K\n0.282446 0.983808 0.848032 K\n0.782446 0.516192 0.651968 K\n0.717554 0.483808 0.151968 K\n0.217554 0.016192 0.348032 K\n0.717554 0.016192 0.151968 K\n0.217554 0.483808 0.348032 K\n0.282446 0.516192 0.848032 K\n0.782446 0.983808 0.651968 K\n0.211012 0.750000 0.571972 Ta\n0.711012 0.750000 0.928028 Ta\n0.788988 0.250000 0.428028 Ta\n0.288988 0.250000 0.071972 Ta\n0.487095 0.819237 0.555528 O\n0.987095 0.680763 0.944472 O\n0.512905 0.319237 0.444472 O\n0.012905 0.180763 0.055528 O\n0.512905 0.180763 0.444472 O\n0.012905 0.319237 0.055528 O\n0.487095 0.680763 0.555528 O\n0.987095 0.819237 0.944472 O\n0.944280 0.750000 0.587176 F\n0.444280 0.750000 0.912824 F\n0.055720 0.250000 0.412824 F\n0.555720 0.250000 0.087176 F\n0.254201 0.750000 0.706691 F\n0.754201 0.750000 0.793309 F\n0.745799 0.250000 0.293309 F\n0.245799 0.250000 0.206691 F\n0.166281 0.947233 0.567745 F\n0.666281 0.552767 0.932255 F\n0.833719 0.447233 0.432255 F\n0.333719 0.052767 0.067745 F\n0.833719 0.052767 0.432255 F\n0.333719 0.447233 0.067745 F\n0.166281 0.552767 0.567745 F\n0.666281 0.947233 0.932255 F\n0.195711 0.750000 0.434628 F\n0.695711 0.750000 0.065372 F\n0.804289 0.250000 0.565372 F\n0.304289 0.250000 0.934628 F\n0.501114 0.414367 0.728731 F\n0.001114 0.085633 0.771269 F\n0.498886 0.914367 0.271269 F\n0.998886 0.585633 0.228731 F\n0.498886 0.585633 0.271269 F\n0.998886 0.914367 0.228731 F\n0.501114 0.085633 0.728731 F\n0.001114 0.414367 0.771269 F\n",
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{
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"created_at": "2022-09-04T14:43:37.481490Z",
"structure_string": "Dy12 Ge24 Pt16\n1.0\n4.346642 0.000000 0.000000\n0.000000 8.804299 0.000000\n0.000000 0.000000 26.246375\nDy Ge Pt\n12 24 16\ndirect\n0.750000 0.374712 0.780303 Dy\n0.750000 0.135426 0.905870 Dy\n0.750000 0.613309 0.906888 Dy\n0.750000 0.886691 0.406888 Dy\n0.750000 0.125288 0.280303 Dy\n0.750000 0.364574 0.405870 Dy\n0.250000 0.113309 0.593112 Dy\n0.250000 0.625288 0.219697 Dy\n0.250000 0.635426 0.594130 Dy\n0.250000 0.874712 0.719697 Dy\n0.250000 0.864574 0.094130 Dy\n0.250000 0.386691 0.093112 Dy\n0.250000 0.121677 0.001498 Ge\n0.750000 0.874049 0.638551 Ge\n0.750000 0.126941 0.142483 Ge\n0.250000 0.374049 0.861449 Ge\n0.250000 0.272931 0.216143 Ge\n0.750000 0.878323 0.998502 Ge\n0.750000 0.128756 0.503036 Ge\n0.250000 0.125951 0.361449 Ge\n0.750000 0.772931 0.283857 Ge\n0.250000 0.873059 0.857517 Ge\n0.250000 0.977277 0.216453 Ge\n0.250000 0.522723 0.716453 Ge\n0.750000 0.621677 0.498502 Ge\n0.750000 0.625951 0.138551 Ge\n0.250000 0.227069 0.716143 Ge\n0.750000 0.373059 0.642483 Ge\n0.250000 0.626941 0.357517 Ge\n0.750000 0.022723 0.783547 Ge\n0.750000 0.727069 0.783857 Ge\n0.750000 0.371244 0.003036 Ge\n0.250000 0.378323 0.501498 Ge\n0.250000 0.628756 0.996964 Ge\n0.750000 0.477277 0.283547 Ge\n0.250000 0.871244 0.496964 Ge\n0.250000 0.620905 0.449626 Pt\n0.250000 0.622283 0.812728 Pt\n0.250000 0.877717 0.312728 Pt\n0.750000 0.122283 0.687272 Pt\n0.250000 0.126159 0.812629 Pt\n0.750000 0.629256 0.044879 Pt\n0.250000 0.370744 0.955121 Pt\n0.250000 0.373841 0.312629 Pt\n0.750000 0.626159 0.687371 Pt\n0.250000 0.879095 0.949626 Pt\n0.750000 0.379095 0.550374 Pt\n0.250000 0.129256 0.455121 Pt\n0.750000 0.873841 0.187371 Pt\n0.750000 0.120905 0.050374 Pt\n0.750000 0.870744 0.544879 Pt\n0.750000 0.377717 0.187272 Pt\n",
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{
"id": "mp-772567",
"created_at": "2022-09-04T14:43:21.352641Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.823354 0.000000 0.000000\n-0.052018 8.858879 0.000000\n-0.002448 -0.185706 10.220159\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.250752 0.916161 0.378394 Na\n0.000272 0.744299 0.626009 Na\n0.499337 0.743959 0.625921 Na\n0.000392 0.741856 0.123733 Na\n0.500160 0.741826 0.122991 Na\n0.500646 0.254516 0.874460 Na\n0.502131 0.256886 0.376363 Na\n0.998640 0.255841 0.375606 Na\n0.240961 0.919441 0.875337 Li\n0.979470 0.267666 0.882484 Li\n0.758135 0.090317 0.628144 Li\n0.754195 0.092206 0.122425 Li\n0.749816 0.641232 0.885918 Mn\n0.750561 0.636347 0.389218 Mn\n0.247712 0.356965 0.614778 Mn\n0.246353 0.355823 0.107856 Mn\n0.245610 0.593281 0.851616 P\n0.250362 0.588250 0.353298 P\n0.753578 0.402259 0.649794 P\n0.748956 0.403719 0.142985 P\n0.759037 0.955078 0.867582 C\n0.750313 0.947559 0.365161 C\n0.248182 0.058335 0.641023 C\n0.249375 0.051261 0.127955 C\n0.250981 0.914096 0.661062 O\n0.251490 0.908304 0.149281 O\n0.751874 0.913970 0.988655 O\n0.751459 0.910571 0.487824 O\n0.748776 0.853760 0.773275 O\n0.751325 0.843061 0.273691 O\n0.068237 0.694244 0.891895 O\n0.432742 0.681974 0.895080 O\n0.067577 0.681241 0.395838 O\n0.434252 0.682115 0.395056 O\n0.247962 0.573481 0.699591 O\n0.749182 0.562630 0.590005 O\n0.249137 0.568821 0.200980 O\n0.750348 0.563818 0.083290 O\n0.233001 0.432143 0.910174 O\n0.767365 0.422778 0.802195 O\n0.251242 0.428872 0.413639 O\n0.754306 0.424631 0.294904 O\n0.568027 0.307307 0.614074 O\n0.930162 0.306669 0.601595 O\n0.564841 0.309131 0.103708 O\n0.927218 0.306508 0.096875 O\n0.243535 0.151049 0.740901 O\n0.246118 0.146911 0.227055 O\n0.249881 0.111804 0.523617 O\n0.250014 0.100954 0.009265 O\n0.775672 0.096405 0.836708 O\n0.748333 0.087666 0.330719 O\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -328.01921792,
"band_gap": 1.2654999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.476000Z",
"spacegroup": 11
}
]
}