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{
"id": "mp-999258",
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"structure_string": "Sc2 Mn1 Ge1\n1.0\n0.000000 3.310930 3.310930\n3.310930 0.000000 3.310930\n3.310930 3.310930 0.000000\nSc Mn Ge\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sc\n0.250000 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ge\n",
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{
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"structure_string": "Al4 Se6 O24\n1.0\n7.136039 -4.629553 0.000000\n7.136039 4.629553 0.000000\n4.132585 0.000000 7.434888\nAl Se O\n4 6 24\ndirect\n0.295040 0.295040 0.295040 Al\n0.795040 0.795040 0.795040 Al\n0.063770 0.063770 0.063770 Al\n0.563770 0.563770 0.563770 Al\n0.574039 0.493145 0.963983 Se\n0.463983 0.993145 0.074039 Se\n0.963983 0.574039 0.493145 Se\n0.074039 0.463983 0.993145 Se\n0.493145 0.963983 0.574039 Se\n0.993145 0.074039 0.463983 Se\n0.661217 0.982533 0.906872 O\n0.406872 0.482533 0.161217 O\n0.906872 0.661217 0.982533 O\n0.161217 0.406872 0.482533 O\n0.982533 0.906872 0.661217 O\n0.482533 0.161217 0.406872 O\n0.304378 0.063438 0.957460 O\n0.457460 0.563438 0.804378 O\n0.957460 0.304378 0.063438 O\n0.804378 0.457460 0.563438 O\n0.063438 0.957460 0.304378 O\n0.563438 0.804378 0.457460 O\n0.096374 0.430695 0.197150 O\n0.697150 0.930695 0.596374 O\n0.197150 0.096374 0.430695 O\n0.596374 0.697150 0.930695 O\n0.430695 0.197150 0.096374 O\n0.930695 0.596374 0.697150 O\n0.034487 0.131878 0.834742 O\n0.334742 0.631878 0.534487 O\n0.834742 0.034487 0.131878 O\n0.534487 0.334742 0.631878 O\n0.131878 0.834742 0.034487 O\n0.631878 0.534487 0.334742 O\n",
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"formula_full": "Al4 Se6 O24",
"formula_reduced": "Al2(SeO4)3",
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"energy": -200.58412808,
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"updated_at": "2021-11-28T01:37:51.076000Z",
"spacegroup": 161
},
{
"id": "mp-1021710",
"created_at": "2022-09-04T14:47:04.102751Z",
"structure_string": "Mg12 V2 Mo2\n1.0\n4.933962 0.000000 0.000000\n0.000000 5.866249 0.000000\n0.000000 0.000000 10.899193\nMg V Mo\n12 2 2\ndirect\n0.500000 0.750466 0.922189 Mg\n0.500000 0.249534 0.922189 Mg\n0.000000 0.245273 0.585183 Mg\n0.000000 0.754727 0.585183 Mg\n0.000000 0.500000 0.820263 Mg\n0.000000 0.000000 0.819670 Mg\n0.500000 0.250466 0.422189 Mg\n0.500000 0.749534 0.422189 Mg\n0.000000 0.745273 0.085183 Mg\n0.000000 0.254727 0.085183 Mg\n0.000000 0.000000 0.320263 Mg\n0.000000 0.500000 0.319670 Mg\n0.500000 0.500000 0.670898 V\n0.500000 0.000000 0.170898 V\n0.500000 0.000000 0.674419 Mo\n0.500000 0.500000 0.174419 Mo\n",
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"elements": [
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"density": 3.081543067764221,
"density_atomic": 0.05071884396340131,
"volume": 315.4646034823978,
"volume_molar": 11.87357654355366,
"formula_full": "Mg12 V2 Mo2",
"formula_reduced": "Mg6VMo",
"formula_anonymous": "ABC6",
"energy": -53.97043394,
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"spacegroup": 38
},
{
"id": "mp-1219763",
"created_at": "2022-09-04T14:47:04.154590Z",
"structure_string": "Pu2 Al4 Ga4\n1.0\n-2.153159 3.136266 6.900780\n2.153159 -3.136266 6.900780\n2.153159 3.136266 -6.900780\nPu Al Ga\n2 4 4\ndirect\n0.135638 0.885638 0.250000 Pu\n0.864362 0.114362 0.750000 Pu\n0.356277 0.106277 0.250000 Al\n0.643723 0.893723 0.750000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.667071 0.696893 0.970178 Ga\n0.332929 0.303107 0.029822 Ga\n0.773285 0.303107 0.470178 Ga\n0.226715 0.696893 0.529822 Ga\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Al-Ga-Pu",
"density": 7.793269944018978,
"density_atomic": 0.05364791341346489,
"volume": 186.400539438131,
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"formula_full": "Pu2 Al4 Ga4",
"formula_reduced": "Pu(AlGa)2",
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{
"id": "mp-1182631",
"created_at": "2022-09-04T14:47:10.875452Z",
"structure_string": "Cd6 S6 O40\n1.0\n9.704497 0.000000 0.000000\n0.831524 9.973564 0.000000\n0.825478 0.769456 9.944925\nCd S O\n6 6 40\ndirect\n0.751566 0.002440 0.997760 Cd\n0.249309 0.000487 0.999321 Cd\n0.499082 0.754521 0.498236 Cd\n0.999898 0.501827 0.244887 Cd\n0.498898 0.245970 0.496250 Cd\n0.999119 0.502793 0.752785 Cd\n0.749171 0.486828 0.511950 S\n0.249032 0.514252 0.485364 S\n0.476131 0.000084 0.248969 S\n0.025463 0.750830 0.997324 S\n0.526190 0.994140 0.748512 S\n0.972956 0.251463 0.005241 S\n0.860046 0.451924 0.605793 O\n0.637308 0.394090 0.545913 O\n0.135843 0.550298 0.394592 O\n0.360510 0.606761 0.449499 O\n0.692635 0.628080 0.526633 O\n0.806658 0.471551 0.371105 O\n0.305184 0.373045 0.468655 O\n0.194159 0.528101 0.627343 O\n0.576050 0.050911 0.139050 O\n0.928193 0.863310 0.946416 O\n0.425691 0.948897 0.860663 O\n0.070096 0.136354 0.050753 O\n0.528996 0.862574 0.300006 O\n0.968125 0.697541 0.132473 O\n0.472827 0.128262 0.689660 O\n0.030325 0.311159 0.872995 O\n0.338168 0.994882 0.196497 O\n0.163539 0.801145 0.008104 O\n0.663558 0.004081 0.800651 O\n0.834729 0.202543 0.991474 O\n0.460479 0.091123 0.359782 O\n0.042595 0.642827 0.903121 O\n0.543859 0.894768 0.645471 O\n0.955474 0.352841 0.106272 O\n0.867294 0.936962 0.317548 O\n0.632935 0.680771 0.057951 O\n0.129048 0.076746 0.681114 O\n0.367426 0.313473 0.924983 O\n0.856689 0.797860 0.673372 O\n0.631010 0.331833 0.198106 O\n0.144645 0.192480 0.333711 O\n0.359237 0.661470 0.809377 O\n0.796898 0.719746 0.755745 O\n0.695720 0.250074 0.272900 O\n0.198659 0.274758 0.251585 O\n0.305589 0.742764 0.726202 O\n0.978941 0.893637 0.360712 O\n0.536026 0.625213 0.120396 O\n0.013479 0.114475 0.643538 O\n0.484355 0.349674 0.890899 O\n",
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"elements": [
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"volume": 962.5535968359842,
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"formula_full": "Cd6 S6 O40",
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"spacegroup": 1
},
{
"id": "mp-1351627",
"created_at": "2022-09-04T14:47:10.899118Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n8.386524 0.000000 0.000000\n-1.829311 8.212199 0.000000\n-3.151165 -4.150336 8.932967\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.196576 0.458308 0.081288 Na\n0.726677 0.986241 0.089883 Na\n0.248871 0.749753 0.256969 Na\n0.499647 0.496925 0.257353 Na\n0.511533 0.501495 0.737109 Na\n0.010460 0.001453 0.736766 Na\n0.800476 0.517810 0.919891 Na\n0.287562 0.031972 0.917173 Na\n0.344140 0.092999 0.345792 Fe\n0.842863 0.593117 0.345901 Fe\n0.146769 0.411456 0.657660 Fe\n0.651526 0.913796 0.651624 Fe\n0.020492 0.269773 0.425260 P\n0.515356 0.764583 0.423768 P\n0.978366 0.734484 0.575835 P\n0.480212 0.232167 0.576144 P\n0.455432 0.211867 0.063499 C\n0.958825 0.708931 0.063650 C\n0.045240 0.287757 0.935336 C\n0.544951 0.787887 0.936490 C\n0.984500 0.230227 0.075669 O\n0.487740 0.733048 0.079113 O\n0.532631 0.295969 0.127542 O\n0.050443 0.777707 0.127133 O\n0.323154 0.059098 0.156840 O\n0.813577 0.566841 0.157484 O\n0.685314 0.745810 0.319857 O\n0.008403 0.446489 0.329100 O\n0.198963 0.261161 0.322184 O\n0.492468 0.932706 0.327234 O\n0.974876 0.721076 0.431645 O\n0.471390 0.224836 0.431609 O\n0.348803 0.597977 0.466124 O\n0.855142 0.104025 0.473463 O\n0.641165 0.403772 0.530571 O\n0.139066 0.905775 0.530559 O\n0.527922 0.770902 0.566715 O\n0.032677 0.275286 0.569511 O\n0.499265 0.062113 0.672999 O\n0.800129 0.743962 0.676303 O\n0.999043 0.566606 0.675074 O\n0.304332 0.243313 0.679096 O\n0.188862 0.433001 0.841823 O\n0.687069 0.930865 0.843691 O\n0.965774 0.209576 0.868401 O\n0.461903 0.706207 0.875357 O\n0.505381 0.272537 0.923552 O\n0.006498 0.773882 0.923959 O\n",
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"formula_full": "Na8 Fe4 P4 C4 O28",
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"energy": -79.16007322,
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{
"id": "mp-1327460",
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"structure_string": "Mg12 V8 Ge12 O48\n1.0\n-6.066210 6.066210 6.066210\n6.066210 -6.066210 6.066210\n6.066210 6.066210 -6.066210\nMg V Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.417171 0.816882 0.789513 O\n0.872342 0.399711 0.082829 O\n0.100289 0.972631 0.683118 O\n0.527369 0.627658 0.710487 O\n0.683118 0.082829 0.710487 O\n0.627658 0.710487 0.527369 O\n0.627658 0.417171 0.100289 O\n0.710487 0.527369 0.627658 O\n0.816882 0.527369 0.399711 O\n0.972631 0.789513 0.872342 O\n0.789513 0.872342 0.972631 O\n0.710487 0.683118 0.082829 O\n0.417171 0.100289 0.627658 O\n0.399711 0.816882 0.527369 O\n0.082829 0.710487 0.683118 O\n0.100289 0.627658 0.417171 O\n0.527369 0.399711 0.816882 O\n0.082829 0.872342 0.399711 O\n0.972631 0.683118 0.100289 O\n0.183118 0.472631 0.600289 O\n0.683118 0.100289 0.972631 O\n0.789513 0.417171 0.816882 O\n0.399711 0.082829 0.872342 O\n0.872342 0.972631 0.789513 O\n0.582829 0.183118 0.210487 O\n0.127658 0.600289 0.917171 O\n0.899711 0.027369 0.316882 O\n0.472631 0.372342 0.289513 O\n0.316882 0.917171 0.289513 O\n0.372342 0.289513 0.472631 O\n0.372342 0.582829 0.899711 O\n0.289513 0.472631 0.372342 O\n0.127658 0.027369 0.210487 O\n0.600289 0.917171 0.127658 O\n0.210487 0.582829 0.183118 O\n0.183118 0.210487 0.582829 O\n0.316882 0.899711 0.027369 O\n0.027369 0.316882 0.899711 O\n0.917171 0.127658 0.600289 O\n0.472631 0.600289 0.183118 O\n0.899711 0.372342 0.582829 O\n0.917171 0.289513 0.316882 O\n0.600289 0.183118 0.472631 O\n0.582829 0.899711 0.372342 O\n0.289513 0.316882 0.917171 O\n0.210487 0.127658 0.027369 O\n0.027369 0.210487 0.127658 O\n0.816882 0.789513 0.417171 O\n",
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"formula_full": "Mg12 V8 Ge12 O48",
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{
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"structure_string": "Rb3 Co1\n1.0\n0.000000 4.649531 4.649531\n4.649531 0.000000 4.649531\n4.649531 4.649531 0.000000\nRb Co\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Co\n",
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{
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{
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