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{
"id": "mp-1199860",
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{
"id": "mp-1246236",
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"structure_string": "Ca6 Ta4 N8\n1.0\n8.333129 1.461465 -0.158413\n-4.911213 6.275938 0.000000\n-0.209178 -0.163692 5.334204\nCa Ta N\n6 4 8\ndirect\n0.268208 0.009669 0.008633 Ca\n0.731792 0.741460 0.491367 Ca\n0.731792 0.990331 0.991367 Ca\n0.268208 0.258540 0.508633 Ca\n0.000000 0.603986 0.750000 Ca\n0.000000 0.396014 0.250000 Ca\n0.618466 0.206796 0.562270 Ta\n0.381534 0.588331 0.937730 Ta\n0.381534 0.793204 0.437730 Ta\n0.618466 0.411669 0.062270 Ta\n0.338923 0.001149 0.557490 N\n0.661077 0.662226 0.942510 N\n0.661077 0.998851 0.442510 N\n0.338923 0.337774 0.057490 N\n0.769687 0.310314 0.893609 N\n0.230313 0.540627 0.606391 N\n0.230313 0.689686 0.106391 N\n0.769687 0.459373 0.393609 N\n",
"nsites": 18,
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"elements": [
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"density": 5.6394573856182815,
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"formula_full": "Ca6 Ta4 N8",
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"spacegroup": 15
},
{
"id": "mp-867327",
"created_at": "2022-09-04T14:46:10.497199Z",
"structure_string": "Hf2 Tc1 Ru1\n1.0\n0.000000 3.249776 3.249776\n3.249776 0.000000 3.249776\n3.249776 3.249776 0.000000\nHf Tc Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 4,
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"elements": [
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"density": 13.451560392143785,
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"formula_full": "Hf2 Tc1 Ru1",
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},
{
"id": "mp-582719",
"created_at": "2022-09-04T14:46:10.499021Z",
"structure_string": "Ta6 Ni16 Ge7\n1.0\n0.000000 5.733644 5.733644\n5.733644 0.000000 5.733644\n5.733644 5.733644 0.000000\nTa Ni Ge\n6 16 7\ndirect\n0.199074 0.800926 0.800926 Ta\n0.800926 0.800926 0.199074 Ta\n0.800926 0.199074 0.199074 Ta\n0.199074 0.199074 0.800926 Ta\n0.800926 0.199074 0.800926 Ta\n0.199074 0.800926 0.199074 Ta\n0.617202 0.617202 0.148393 Ni\n0.166109 0.501673 0.166109 Ni\n0.851607 0.382798 0.382798 Ni\n0.498327 0.833891 0.833891 Ni\n0.501673 0.166109 0.166109 Ni\n0.833891 0.833891 0.498327 Ni\n0.166109 0.166109 0.501673 Ni\n0.148393 0.617202 0.617202 Ni\n0.166109 0.166109 0.166109 Ni\n0.382798 0.382798 0.851607 Ni\n0.617202 0.617202 0.617202 Ni\n0.382798 0.851607 0.382798 Ni\n0.382798 0.382798 0.382798 Ni\n0.833891 0.833891 0.833891 Ni\n0.617202 0.148393 0.617202 Ni\n0.833891 0.498327 0.833891 Ni\n0.500000 0.000000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.500000 Ge\n0.000000 0.500000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n",
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"Ni",
"Ge"
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"density_atomic": 0.07692647451339053,
"volume": 376.98334914531915,
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"formula_full": "Ta6 Ni16 Ge7",
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"formula_anonymous": "A6B7C16",
"energy": -206.71959392,
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"spacegroup": 225
},
{
"id": "mp-1096714",
"created_at": "2022-09-04T14:46:10.503895Z",
"structure_string": "Zr1 Cr1 Tc2\n1.0\n-4.655429 5.660777 8.148627\n4.655429 -5.660777 8.148627\n4.655429 5.660777 -8.148627\nZr Cr Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.250490 0.250490 Tc\n0.000000 0.749510 0.749510 Tc\n",
"nsites": 4,
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"formula_full": "Zr1 Cr1 Tc2",
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"spacegroup": 71
},
{
"id": "mp-2395",
"created_at": "2022-09-04T14:46:10.514776Z",
"structure_string": "Sb12 Rh4\n1.0\n-4.690908 4.690908 4.690908\n4.690908 -4.690908 4.690908\n4.690908 4.690908 -4.690908\nSb Rh\n12 4\ndirect\n0.154957 0.814693 0.659736 Sb\n0.845043 0.185307 0.340264 Sb\n0.845043 0.504779 0.659736 Sb\n0.154957 0.495221 0.340264 Sb\n0.814693 0.659736 0.154957 Sb\n0.185307 0.340264 0.845043 Sb\n0.504779 0.659736 0.845043 Sb\n0.495221 0.340264 0.154957 Sb\n0.659736 0.154957 0.814693 Sb\n0.340264 0.845043 0.185307 Sb\n0.659736 0.845043 0.504779 Sb\n0.340264 0.154957 0.495221 Sb\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 16,
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"elements": [
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"density": 7.53175718192144,
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{
"id": "mp-23079",
"created_at": "2022-09-04T14:46:10.515171Z",
"structure_string": "Si4 Cl8 O4\n1.0\n6.434870 0.000000 0.000000\n2.350504 8.205487 0.000000\n1.199382 1.643465 8.328135\nSi Cl O\n4 8 4\ndirect\n0.103715 0.680768 0.107183 Si\n0.896285 0.319232 0.892817 Si\n0.979960 0.671688 0.757930 Si\n0.020040 0.328312 0.242070 Si\n0.759756 0.336282 0.406731 Cl\n0.240244 0.663718 0.593269 Cl\n0.731187 0.865494 0.678345 Cl\n0.268813 0.134506 0.321655 Cl\n0.115638 0.139939 0.792962 Cl\n0.884362 0.860061 0.207038 Cl\n0.594464 0.286421 0.898316 Cl\n0.405536 0.713579 0.101684 Cl\n0.953680 0.306639 0.073918 O\n0.046320 0.693361 0.926082 O\n0.903519 0.500383 0.784400 O\n0.096481 0.499617 0.215600 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.7369234000123748,
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"formula_full": "Si4 Cl8 O4",
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"spacegroup": 2
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{
"id": "mp-1211201",
"created_at": "2022-09-04T14:46:10.517075Z",
"structure_string": "Na24 Ho8 P16 O64\n1.0\n5.305277 0.000000 0.000000\n0.000000 13.902760 0.000000\n0.000000 0.000000 18.542169\nNa Ho P O\n24 8 16 64\ndirect\n0.009858 0.783021 0.507565 Na\n0.990142 0.216979 0.007565 Na\n0.990142 0.283021 0.507565 Na\n0.009858 0.716979 0.007565 Na\n0.007492 0.048403 0.850645 Na\n0.992508 0.951597 0.350645 Na\n0.992508 0.548403 0.850645 Na\n0.007492 0.451597 0.350645 Na\n0.003816 0.138805 0.671966 Na\n0.996184 0.861195 0.171966 Na\n0.996184 0.638805 0.671966 Na\n0.003816 0.361195 0.171966 Na\n0.519667 0.201870 0.770573 Na\n0.480333 0.798130 0.270573 Na\n0.480333 0.701870 0.770573 Na\n0.519667 0.298130 0.270573 Na\n0.460351 0.031703 0.611824 Na\n0.539649 0.968297 0.111824 Na\n0.539649 0.531703 0.611824 Na\n0.460351 0.468297 0.111824 Na\n0.499998 0.113094 0.950118 Na\n0.500002 0.886906 0.450118 Na\n0.500002 0.613094 0.950118 Na\n0.499998 0.386906 0.450118 Na\n0.071986 0.388995 0.695534 Ho\n0.928014 0.611005 0.195534 Ho\n0.928014 0.888995 0.695534 Ho\n0.071986 0.111005 0.195534 Ho\n0.442222 0.361767 0.926942 Ho\n0.557778 0.638233 0.426942 Ho\n0.557778 0.861767 0.926942 Ho\n0.442222 0.138233 0.426942 Ho\n0.031127 0.524709 0.518911 P\n0.968873 0.475291 0.018911 P\n0.968873 0.024709 0.518911 P\n0.031127 0.975291 0.018911 P\n0.008820 0.776708 0.847354 P\n0.991180 0.223292 0.347354 P\n0.991180 0.276708 0.847354 P\n0.008820 0.723292 0.347354 P\n0.520896 0.473873 0.775480 P\n0.479104 0.526127 0.275480 P\n0.479104 0.973873 0.775480 P\n0.520896 0.026127 0.275480 P\n0.538859 0.273494 0.603788 P\n0.461141 0.726506 0.103788 P\n0.461141 0.773494 0.603788 P\n0.538859 0.226506 0.103788 P\n0.424435 0.192177 0.649437 O\n0.575565 0.807823 0.149437 O\n0.575565 0.692177 0.649437 O\n0.424435 0.307823 0.149437 O\n0.301716 0.527560 0.736352 O\n0.698284 0.472440 0.236352 O\n0.698284 0.027560 0.736352 O\n0.301716 0.972440 0.236352 O\n0.119236 0.119551 0.505129 O\n0.880764 0.880449 0.005129 O\n0.880764 0.619551 0.505129 O\n0.119236 0.380449 0.005129 O\n0.206255 0.222794 0.888701 O\n0.793745 0.777206 0.388701 O\n0.793745 0.722794 0.888701 O\n0.206255 0.277206 0.388701 O\n0.316328 0.540510 0.499860 O\n0.683672 0.459490 0.999860 O\n0.683672 0.040510 0.499860 O\n0.316328 0.959490 0.999860 O\n0.081599 0.557043 0.972695 O\n0.918401 0.442957 0.472695 O\n0.918401 0.057043 0.972695 O\n0.081599 0.942957 0.472695 O\n0.225323 0.000742 0.738758 O\n0.774677 0.999258 0.238758 O\n0.774677 0.500742 0.738758 O\n0.225323 0.499258 0.238758 O\n0.387598 0.368392 0.615556 O\n0.612402 0.631608 0.115556 O\n0.612402 0.868392 0.615556 O\n0.387598 0.131608 0.115556 O\n0.466635 0.365263 0.770181 O\n0.533365 0.634737 0.270181 O\n0.533365 0.865263 0.770181 O\n0.466635 0.134737 0.270181 O\n0.047491 0.385183 0.852756 O\n0.952509 0.614817 0.352756 O\n0.952509 0.885183 0.852756 O\n0.047491 0.114817 0.352756 O\n0.177996 0.790560 0.625299 O\n0.822004 0.209440 0.125299 O\n0.822004 0.290560 0.625299 O\n0.177996 0.709440 0.125299 O\n0.008889 0.746305 0.766650 O\n0.991111 0.253695 0.266650 O\n0.991111 0.246305 0.766650 O\n0.008889 0.753695 0.266650 O\n0.472824 0.003715 0.856697 O\n0.527176 0.996285 0.356697 O\n0.527176 0.503715 0.856697 O\n0.472824 0.496285 0.356697 O\n0.996168 0.001813 0.600894 O\n0.003832 0.998187 0.100894 O\n0.003832 0.501813 0.600894 O\n0.996168 0.498187 0.100894 O\n0.733956 0.250119 0.882329 O\n0.266044 0.749881 0.382329 O\n0.266044 0.750119 0.882329 O\n0.733956 0.249881 0.382329 O\n0.530856 0.249752 0.521405 O\n0.469144 0.750248 0.021405 O\n0.469144 0.749752 0.521405 O\n0.530856 0.250248 0.021405 O\n",
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{
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},
{
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"structure_string": "Nb24 I35 Br9\n1.0\n11.514184 0.000000 0.000000\n-0.106426 13.638575 0.000000\n-0.023148 -0.142305 15.376369\nNb I Br\n24 35 9\ndirect\n0.923276 0.620687 0.551429 Nb\n0.921763 0.118749 0.947123 Nb\n0.892467 0.525006 0.396339 Nb\n0.897912 0.019108 0.105836 Nb\n0.869291 0.914221 0.946748 Nb\n0.872425 0.415177 0.550571 Nb\n0.630087 0.415271 0.947606 Nb\n0.632441 0.907254 0.548721 Nb\n0.600495 0.521920 0.105957 Nb\n0.603771 0.017256 0.397829 Nb\n0.578670 0.123116 0.549201 Nb\n0.578078 0.619303 0.946495 Nb\n0.430355 0.380104 0.051306 Nb\n0.424671 0.872834 0.452992 Nb\n0.395776 0.975906 0.604761 Nb\n0.405279 0.479079 0.891270 Nb\n0.373490 0.082381 0.453031 Nb\n0.375895 0.583117 0.049456 Nb\n0.126809 0.584869 0.450754 Nb\n0.123083 0.083161 0.049442 Nb\n0.094145 0.979864 0.890550 Nb\n0.098052 0.482696 0.608269 Nb\n0.068375 0.879512 0.049802 Nb\n0.073729 0.381155 0.450927 Nb\n0.965661 0.727133 0.390020 I\n0.959973 0.225746 0.110020 I\n0.903232 0.518598 0.718110 I\n0.899399 0.016381 0.780992 I\n0.852221 0.316518 0.383064 I\n0.846611 0.812842 0.112784 I\n0.806505 0.051113 0.503616 I\n0.806396 0.554530 0.999076 I\n0.693167 0.051666 0.999976 I\n0.692726 0.550339 0.506094 I\n0.652049 0.316118 0.114455 I\n0.645467 0.809771 0.384204 I\n0.600067 0.515823 0.781241 I\n0.595063 0.014828 0.710758 I\n0.538640 0.222480 0.388772 I\n0.538567 0.728010 0.108256 I\n0.464557 0.272163 0.888414 I\n0.463913 0.770229 0.612766 I\n0.403912 0.484013 0.216257 I\n0.405751 0.976156 0.288485 I\n0.355172 0.685178 0.884507 I\n0.356419 0.184728 0.616381 I\n0.321042 0.200261 0.123729 I\n0.302441 0.447849 0.501226 I\n0.297655 0.943784 0.996710 I\n0.195791 0.942537 0.498200 I\n0.201289 0.441649 0.998300 I\n0.177940 0.700765 0.122733 I\n0.179891 0.202786 0.377187 I\n0.145483 0.186536 0.884669 I\n0.146216 0.689243 0.615992 I\n0.093583 0.981350 0.215103 I\n0.088099 0.481357 0.285116 I\n0.034948 0.772694 0.886515 I\n0.037847 0.275520 0.612572 I\n0.811313 0.290002 0.884298 Br\n0.812293 0.790499 0.614027 Br\n0.747424 0.054172 0.250815 Br\n0.747747 0.562846 0.250758 Br\n0.689144 0.790815 0.881356 Br\n0.689062 0.292111 0.613817 Br\n0.310590 0.703731 0.385086 Br\n0.249225 0.945117 0.748303 Br\n0.253776 0.445965 0.749026 Br\n",
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{
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{
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"structure_string": "Li2 V4 P10 O32\n1.0\n9.516431 0.000000 0.000000\n0.000000 7.590292 0.000000\n0.000000 3.806830 9.638722\nLi V P O\n2 4 10 32\ndirect\n0.802289 0.999050 0.752262 Li\n0.197711 0.999050 0.252262 Li\n0.142501 0.377580 0.467728 V\n0.369572 0.926875 0.862651 V\n0.630428 0.926875 0.362651 V\n0.857499 0.377580 0.967728 V\n0.861635 0.614643 0.371942 P\n0.292755 0.571726 0.128791 P\n0.874106 0.276896 0.302937 P\n0.417939 0.124124 0.524913 P\n0.582061 0.124124 0.024913 P\n0.138365 0.614643 0.871942 P\n0.540572 0.515868 0.992688 P\n0.707245 0.571726 0.628791 P\n0.459428 0.515868 0.492688 P\n0.125894 0.276896 0.802937 P\n0.295779 0.785411 0.069315 O\n0.819827 0.491904 0.283164 O\n0.065934 0.293525 0.661072 O\n0.229187 0.476763 0.268306 O\n0.255021 0.152282 0.848504 O\n0.495528 0.332343 0.458014 O\n0.448687 0.484515 0.132478 O\n0.693918 0.518164 0.025216 O\n0.212489 0.496800 0.020426 O\n0.534184 0.017082 0.934907 O\n0.987261 0.225935 0.414457 O\n0.258537 0.152586 0.504971 O\n0.464318 0.044064 0.675063 O\n0.934066 0.293525 0.161072 O\n0.744979 0.152282 0.348504 O\n0.465816 0.017082 0.434907 O\n0.200634 0.808071 0.804144 O\n0.741463 0.152586 0.004971 O\n0.480217 0.685737 0.878302 O\n0.535682 0.044064 0.175063 O\n0.704221 0.785411 0.569315 O\n0.980565 0.615298 0.895180 O\n0.799366 0.808071 0.304144 O\n0.180173 0.491904 0.783164 O\n0.519783 0.685737 0.378302 O\n0.770813 0.476763 0.768306 O\n0.504472 0.332343 0.958014 O\n0.019435 0.615298 0.395180 O\n0.551313 0.484515 0.632478 O\n0.306082 0.518164 0.525216 O\n0.787511 0.496800 0.520426 O\n0.012739 0.225935 0.914457 O\n",
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]
}