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{
"id": "mp-1211213",
"created_at": "2022-09-04T14:39:30.731720Z",
"structure_string": "Li12 Tb12 Te8 O48\n1.0\n-6.226689 6.226689 6.226689\n6.226689 -6.226689 6.226689\n6.226689 6.226689 -6.226689\nLi Tb Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Tb\n0.750000 0.625000 0.875000 Tb\n0.750000 0.125000 0.375000 Tb\n0.125000 0.250000 0.375000 Tb\n0.375000 0.750000 0.125000 Tb\n0.250000 0.875000 0.625000 Tb\n0.875000 0.750000 0.625000 Tb\n0.625000 0.250000 0.875000 Tb\n0.375000 0.125000 0.250000 Tb\n0.625000 0.875000 0.750000 Tb\n0.125000 0.375000 0.750000 Tb\n0.875000 0.625000 0.250000 Tb\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.472944 0.379783 0.301269 O\n0.527056 0.620217 0.698731 O\n0.578515 0.171676 0.198731 O\n0.921485 0.120217 0.593161 O\n0.301269 0.472944 0.379783 O\n0.328324 0.921485 0.301269 O\n0.421485 0.828324 0.801269 O\n0.078515 0.879783 0.406839 O\n0.698731 0.527056 0.620217 O\n0.671676 0.078515 0.698731 O\n0.027056 0.328324 0.906839 O\n0.198731 0.578515 0.171676 O\n0.120217 0.027056 0.198731 O\n0.972944 0.671676 0.093161 O\n0.801269 0.421485 0.828324 O\n0.879783 0.972944 0.801269 O\n0.593161 0.921485 0.120217 O\n0.171676 0.472944 0.593161 O\n0.406839 0.078515 0.879783 O\n0.828324 0.527056 0.406839 O\n0.906839 0.027056 0.328324 O\n0.379783 0.578515 0.906839 O\n0.093161 0.972944 0.671676 O\n0.620217 0.421485 0.093161 O\n0.379783 0.301269 0.472944 O\n0.578515 0.906839 0.379783 O\n0.620217 0.698731 0.527056 O\n0.421485 0.093161 0.620217 O\n0.120217 0.593161 0.921485 O\n0.027056 0.198731 0.120217 O\n0.879783 0.406839 0.078515 O\n0.972944 0.801269 0.879783 O\n0.328324 0.906839 0.027056 O\n0.921485 0.301269 0.328324 O\n0.671676 0.093161 0.972944 O\n0.078515 0.698731 0.671676 O\n0.171676 0.198731 0.578515 O\n0.472944 0.593161 0.171676 O\n0.828324 0.801269 0.421485 O\n0.527056 0.406839 0.828324 O\n0.301269 0.328324 0.921485 O\n0.698731 0.671676 0.078515 O\n0.198731 0.120217 0.027056 O\n0.801269 0.879783 0.972944 O\n0.906839 0.379783 0.578515 O\n0.093161 0.620217 0.421485 O\n0.593161 0.171676 0.472944 O\n0.406839 0.828324 0.527056 O\n",
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"elements": [
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"O"
],
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"density_atomic": 0.08284350614953712,
"volume": 965.6761732850317,
"volume_molar": 7.269297305125766,
"formula_full": "Li12 Tb12 Te8 O48",
"formula_reduced": "Li3Tb3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -563.52002563,
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"updated_at": "2021-11-28T01:34:24.880000Z",
"spacegroup": 230
},
{
"id": "mp-604970",
"created_at": "2022-09-04T14:39:30.799656Z",
"structure_string": "Ga4 Si16 H120 C40 Cl4\n1.0\n14.425846 0.000000 0.000000\n0.000000 9.303169 0.000000\n0.000000 0.172819 15.879465\nGa Si H C Cl\n4 16 120 40 4\ndirect\n0.911616 0.104302 0.044716 Ga\n0.411616 0.395698 0.455284 Ga\n0.088384 0.895698 0.955284 Ga\n0.588384 0.604302 0.544716 Ga\n0.662895 0.373798 0.742743 Si\n0.800484 0.331754 0.530275 Si\n0.717842 0.493588 0.618531 Si\n0.782158 0.993588 0.118531 Si\n0.199516 0.668246 0.469725 Si\n0.337105 0.626202 0.257257 Si\n0.184931 0.308100 0.343495 Si\n0.162895 0.126202 0.757257 Si\n0.699516 0.831754 0.030275 Si\n0.684931 0.191900 0.156505 Si\n0.300484 0.168246 0.969725 Si\n0.815069 0.691900 0.656505 Si\n0.282158 0.506412 0.381469 Si\n0.217842 0.006412 0.881469 Si\n0.315069 0.808100 0.843495 Si\n0.837105 0.873798 0.242743 Si\n0.407663 0.622477 0.921161 H\n0.735909 0.613177 0.947601 H\n0.694016 0.331911 0.021286 H\n0.307452 0.095936 0.671351 H\n0.550815 0.865313 0.584485 H\n0.005816 0.321538 0.988355 H\n0.532243 0.239580 0.676254 H\n0.192131 0.764015 0.223384 H\n0.032243 0.260420 0.823746 H\n0.505816 0.178462 0.511645 H\n0.761326 0.759522 0.368145 H\n0.292432 0.582439 0.763079 H\n0.867930 0.175699 0.644184 H\n0.055522 0.680272 0.381508 H\n0.596450 0.214745 0.021265 H\n0.473350 0.467719 0.227980 H\n0.261326 0.740478 0.131855 H\n0.892030 0.582441 0.783395 H\n0.634590 0.132091 0.680645 H\n0.065432 0.055652 0.634331 H\n0.602380 0.856305 0.900738 H\n0.805406 0.619755 0.040031 H\n0.281946 0.220270 0.224223 H\n0.692131 0.735985 0.276616 H\n0.897620 0.356305 0.400738 H\n0.134590 0.367909 0.819355 H\n0.132070 0.824301 0.355816 H\n0.738674 0.259522 0.868145 H\n0.066804 0.343512 0.727183 H\n0.434568 0.555652 0.134331 H\n0.615154 0.861468 0.488616 H\n0.541127 0.051588 0.191191 H\n0.802719 0.478543 0.397067 H\n0.973350 0.032281 0.272020 H\n0.401468 0.983319 0.039553 H\n0.960666 0.723112 0.739552 H\n0.697281 0.978543 0.897067 H\n0.192548 0.595936 0.171351 H\n0.994184 0.678462 0.011645 H\n0.392030 0.917559 0.716605 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H\n0.865410 0.632091 0.180645 H\n0.689799 0.872346 0.680470 H\n0.166137 0.270023 0.048824 H\n0.718054 0.779730 0.775777 H\n0.092337 0.122477 0.421161 H\n0.435984 0.331062 0.949145 H\n0.907663 0.877523 0.578839 H\n0.333863 0.770023 0.548824 H\n0.039334 0.276888 0.260448 H\n0.764091 0.113177 0.447601 H\n0.707568 0.417561 0.236921 H\n0.050815 0.634687 0.915515 H\n0.627436 0.595365 0.824986 H\n0.805984 0.831911 0.521286 H\n0.102380 0.643695 0.599262 H\n0.467757 0.760420 0.323746 H\n0.872564 0.095365 0.324986 H\n0.096450 0.285255 0.478735 H\n0.692548 0.904064 0.328649 H\n0.903550 0.714745 0.521265 H\n0.207568 0.082439 0.263079 H\n0.949185 0.365313 0.084485 H\n0.107970 0.417559 0.216605 H\n0.935984 0.168938 0.550855 H\n0.189799 0.627654 0.819530 H\n0.566804 0.156488 0.772817 H\n0.197281 0.521457 0.602933 H\n0.449185 0.134687 0.415515 H\n0.792432 0.917561 0.736921 H\n0.460666 0.776888 0.760448 H\n0.384846 0.138532 0.511384 H\n0.194594 0.380245 0.959969 H\n0.632070 0.675699 0.144184 H\n0.944478 0.319728 0.618492 H\n0.458873 0.948412 0.808809 H\n0.958873 0.551588 0.691191 H\n0.264091 0.386823 0.052399 H\n0.064016 0.831062 0.449145 H\n0.218054 0.720270 0.724223 H\n0.372564 0.404635 0.175014 H\n0.305406 0.880245 0.459969 H\n0.235909 0.886823 0.552399 H\n0.115154 0.638532 0.011384 H\n0.781946 0.279730 0.275777 H\n0.041127 0.448412 0.308809 H\n0.592337 0.377523 0.078839 H\n0.694594 0.119755 0.540031 H\n0.603912 0.740980 0.092013 C\n0.637565 0.287373 0.060235 C\n0.396088 0.259020 0.907987 C\n0.058601 0.690813 0.975720 C\n0.752793 0.327874 0.218217 C\n0.247207 0.672126 0.781783 C\n0.911344 0.998449 0.307211 C\n0.763736 0.312965 0.810086 C\n0.411344 0.501551 0.192789 C\n0.103912 0.759020 0.407987 C\n0.088656 0.001551 0.692789 C\n0.236264 0.687035 0.189914 C\n0.855484 0.430330 0.438593 C\n0.441399 0.190813 0.475720 C\n0.907580 0.710373 0.215163 C\n0.723704 0.185187 0.488294 C\n0.776296 0.685187 0.988294 C\n0.584080 0.131016 0.223796 C\n0.252793 0.172126 0.281783 C\n0.915920 0.631016 0.723796 C\n0.263736 0.187035 0.689914 C\n0.896088 0.240980 0.592013 C\n0.092420 0.289627 0.784837 C\n0.592420 0.210373 0.715163 C\n0.558601 0.809187 0.524280 C\n0.144516 0.569670 0.561407 C\n0.736264 0.812965 0.310086 C\n0.355484 0.069670 0.061407 C\n0.747207 0.827874 0.718217 C\n0.415920 0.868984 0.776204 C\n0.644516 0.930330 0.938593 C\n0.137565 0.212627 0.439765 C\n0.276296 0.814813 0.511706 C\n0.862435 0.787373 0.560235 C\n0.941399 0.309187 0.024280 C\n0.223704 0.314813 0.011706 C\n0.084080 0.368984 0.276204 C\n0.407580 0.789627 0.284837 C\n0.362435 0.712627 0.939765 C\n0.588656 0.498449 0.807211 C\n0.061231 0.004444 0.093264 Cl\n0.938769 0.995556 0.906736 Cl\n0.438769 0.504444 0.593264 Cl\n0.561231 0.495556 0.406736 Cl\n",
"nsites": 184,
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],
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"formula_full": "Ga4 Si16 H120 C40 Cl4",
"formula_reduced": "GaSi4H30C10Cl",
"formula_anonymous": "ABC4D10E30",
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"spacegroup": 14
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{
"id": "mp-7700",
"created_at": "2022-09-04T14:39:30.821329Z",
"structure_string": "Si1 B6\n1.0\n4.133548 0.000000 0.000000\n0.000000 4.133548 0.000000\n0.000000 0.000000 4.133548\nSi B\n1 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.799960 0.500000 0.500000 B\n0.200040 0.500000 0.500000 B\n0.500000 0.500000 0.799960 B\n0.500000 0.500000 0.200040 B\n0.500000 0.200040 0.500000 B\n0.500000 0.799960 0.500000 B\n",
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{
"id": "mp-1030605",
"created_at": "2022-09-04T14:39:30.825071Z",
"structure_string": "Te2 Mo3 W1 Se6\n1.0\n1.689840 -2.926889 0.000000\n1.689840 2.926889 0.000000\n0.000000 0.000000 38.507669\nTe Mo W Se\n2 3 1 6\ndirect\n0.000000 0.000000 0.330668 Te\n0.000000 0.000000 0.232934 Te\n0.000000 0.000000 0.093909 Mo\n0.333333 0.666667 0.281798 Mo\n0.333333 0.666667 0.657523 Mo\n0.000000 0.000000 0.469669 W\n0.000000 0.000000 0.700522 Se\n0.333333 0.666667 0.050932 Se\n0.333333 0.666667 0.426540 Se\n0.333333 0.666667 0.136922 Se\n0.333333 0.666667 0.512805 Se\n0.000000 0.000000 0.614527 Se\n",
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{
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"structure_string": "Sr4 Ca4 I16\n1.0\n10.902408 0.000000 0.000000\n0.000000 9.831828 0.000000\n0.000000 6.284397 9.465419\nSr Ca I\n4 4 16\ndirect\n0.784112 0.007753 0.845586 Sr\n0.284112 0.992247 0.654414 Sr\n0.715888 0.007753 0.345586 Sr\n0.215888 0.992247 0.154414 Sr\n0.453540 0.500497 0.787340 Ca\n0.953540 0.499503 0.712660 Ca\n0.046460 0.500497 0.287340 Ca\n0.546460 0.499503 0.212660 Ca\n0.492334 0.250572 0.114221 I\n0.940274 0.180888 0.012577 I\n0.186466 0.598711 0.804613 I\n0.334870 0.178837 0.830100 I\n0.834870 0.821163 0.669900 I\n0.686466 0.401289 0.695387 I\n0.440274 0.819112 0.487423 I\n0.992334 0.749428 0.385779 I\n0.007666 0.250572 0.614221 I\n0.559726 0.180888 0.512577 I\n0.313534 0.598711 0.304613 I\n0.165130 0.178837 0.330100 I\n0.665130 0.821163 0.169900 I\n0.813534 0.401289 0.195387 I\n0.059726 0.819112 0.987423 I\n0.507666 0.749428 0.885779 I\n",
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{
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