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{
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"results": [
{
"id": "mp-998421",
"created_at": "2022-09-04T14:48:28.637185Z",
"structure_string": "K2 Ca2 Cl6\n1.0\n7.239066 -3.652303 0.000000\n7.239066 3.652303 0.000000\n5.396381 0.000000 6.051650\nK Ca Cl\n2 2 6\ndirect\n0.142026 0.142026 0.142026 K\n0.857974 0.857974 0.857974 K\n0.341147 0.341147 0.341147 Ca\n0.658853 0.658853 0.658853 Ca\n0.297616 0.536524 0.940149 Cl\n0.536524 0.940149 0.297616 Cl\n0.940149 0.297616 0.536524 Cl\n0.702384 0.463476 0.059851 Cl\n0.059851 0.702384 0.463476 Cl\n0.463476 0.059851 0.702384 Cl\n",
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"formula_full": "K2 Ca2 Cl6",
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{
"id": "mp-672675",
"created_at": "2022-09-04T14:39:39.206220Z",
"structure_string": "S4 N4 Cl4 O16\n1.0\n8.529726 0.000000 0.000000\n0.000000 9.022745 0.000000\n0.000000 3.384099 10.473065\nS N Cl O\n4 4 4 16\ndirect\n0.086210 0.047669 0.804274 S\n0.586210 0.452331 0.195726 S\n0.913790 0.952331 0.195726 S\n0.413790 0.547669 0.804274 S\n0.651039 0.131224 0.552768 N\n0.848961 0.631224 0.552768 N\n0.348961 0.868776 0.447232 N\n0.151039 0.368776 0.447232 N\n0.739367 0.295850 0.521507 Cl\n0.760633 0.795850 0.521507 Cl\n0.239367 0.204150 0.478493 Cl\n0.260633 0.704150 0.478493 Cl\n0.114595 0.247948 0.166163 O\n0.885405 0.752052 0.833837 O\n0.026329 0.354601 0.108118 O\n0.614595 0.252052 0.833837 O\n0.473671 0.854601 0.108118 O\n0.503757 0.689723 0.784320 O\n0.173005 0.984497 0.922110 O\n0.326995 0.484497 0.922110 O\n0.526329 0.145399 0.891882 O\n0.385405 0.747948 0.166163 O\n0.496243 0.310277 0.215680 O\n0.003757 0.810277 0.215680 O\n0.673005 0.515503 0.077890 O\n0.973671 0.645399 0.891882 O\n0.996243 0.189723 0.784320 O\n0.826995 0.015503 0.077890 O\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "S4 N4 Cl4 O16",
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"updated_at": "2021-11-28T01:34:24.614000Z",
"spacegroup": 14
},
{
"id": "mp-556508",
"created_at": "2022-09-04T14:40:09.199244Z",
"structure_string": "K16 Th2 Mo12 O48\n1.0\n10.506195 0.000000 0.000000\n4.982406 9.261686 0.000000\n1.762664 3.156900 14.303217\nK Th Mo O\n16 2 12 48\ndirect\n0.995365 0.355788 0.456583 K\n0.666320 0.504176 0.949826 K\n0.990436 0.154285 0.041340 K\n0.333680 0.495824 0.050174 K\n0.009564 0.845715 0.958660 K\n0.323740 0.982908 0.552818 K\n0.310890 0.205160 0.951488 K\n0.689110 0.794840 0.048512 K\n0.004635 0.644212 0.543417 K\n0.016328 0.248850 0.748060 K\n0.983672 0.751150 0.251940 K\n0.676260 0.017092 0.447182 K\n0.332977 0.576467 0.751591 K\n0.669353 0.321920 0.541393 K\n0.667023 0.423533 0.248409 K\n0.330647 0.678080 0.458607 K\n0.308563 0.068538 0.248797 Th\n0.691437 0.931462 0.751203 Th\n0.670462 0.111848 0.155905 Mo\n0.348363 0.270403 0.646556 Mo\n0.990709 0.949257 0.645529 Mo\n0.331035 0.390919 0.343108 Mo\n0.668965 0.609081 0.656892 Mo\n0.001560 0.446169 0.149658 Mo\n0.329538 0.888152 0.844095 Mo\n0.334237 0.803357 0.143676 Mo\n0.998440 0.553831 0.850342 Mo\n0.651637 0.729597 0.353444 Mo\n0.665763 0.196643 0.856324 Mo\n0.009291 0.050743 0.354471 Mo\n0.372024 0.432100 0.602271 O\n0.202460 0.281704 0.588241 O\n0.498630 0.099808 0.166073 O\n0.358821 0.706301 0.901211 O\n0.007422 0.616963 0.103479 O\n0.175192 0.807173 0.110135 O\n0.797540 0.718296 0.411759 O\n0.992578 0.383037 0.896521 O\n0.642493 0.509487 0.767415 O\n0.852843 0.193155 0.394918 O\n0.803736 0.983390 0.092260 O\n0.512544 0.096371 0.633538 O\n0.965730 0.429558 0.271260 O\n0.305696 0.257149 0.767359 O\n0.822841 0.482679 0.603008 O\n0.488909 0.321484 0.411093 O\n0.696480 0.764819 0.670752 O\n0.501370 0.900192 0.833927 O\n0.303520 0.235181 0.329248 O\n0.053248 0.093716 0.230764 O\n0.177159 0.517321 0.396992 O\n0.660793 0.196301 0.733041 O\n0.857699 0.448617 0.094268 O\n0.627976 0.567900 0.397729 O\n0.034270 0.570442 0.728740 O\n0.010854 0.876147 0.393850 O\n0.511091 0.678516 0.588907 O\n0.946752 0.906284 0.769236 O\n0.196264 0.016610 0.907740 O\n0.339207 0.803699 0.266959 O\n0.744004 0.071718 0.268067 O\n0.171380 0.038479 0.398011 O\n0.672176 0.015276 0.899777 O\n0.828620 0.961521 0.601989 O\n0.989146 0.123853 0.606150 O\n0.357507 0.490513 0.232585 O\n0.824808 0.192827 0.889865 O\n0.487456 0.903629 0.366462 O\n0.147157 0.806845 0.605082 O\n0.142301 0.551383 0.905732 O\n0.327824 0.984724 0.100223 O\n0.255996 0.928282 0.731933 O\n0.179882 0.289255 0.132244 O\n0.494877 0.668497 0.100718 O\n0.694304 0.742851 0.232641 O\n0.641179 0.293699 0.098789 O\n0.505123 0.331503 0.899282 O\n0.820118 0.710745 0.867756 O\n",
"nsites": 78,
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"elements": [
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"Th",
"Mo",
"O"
],
"chemical_system": "K-Mo-O-Th",
"density": 3.5899436471135733,
"density_atomic": 0.05604351485508372,
"volume": 1391.7756622098195,
"volume_molar": 10.745473005345827,
"formula_full": "K16 Th2 Mo12 O48",
"formula_reduced": "K8Th(MoO4)6",
"formula_anonymous": "AB6C8D24",
"energy": -583.04652741,
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"updated_at": "2021-11-28T01:34:47.694000Z",
"spacegroup": 2
},
{
"id": "mp-1234463",
"created_at": "2022-09-04T14:39:35.915644Z",
"structure_string": "Mg1 Bi8 P8 O32\n1.0\n5.488993 0.118542 0.801981\n2.964580 9.489772 0.279148\n-0.517244 -0.758329 16.876606\nMg Bi P O\n1 8 8 32\ndirect\n0.070334 0.556205 0.666926 Mg\n0.202088 0.206208 0.005730 Bi\n0.339230 0.340751 0.487196 Bi\n0.807926 0.834783 0.004211 Bi\n0.447408 0.517871 0.996288 Bi\n0.747299 0.709046 0.545441 Bi\n0.571710 0.747534 0.273305 Bi\n0.425798 0.229884 0.752137 Bi\n0.075591 0.988333 0.487284 Bi\n0.994567 0.500500 0.868286 P\n0.718040 0.356126 0.604755 P\n0.940373 0.514453 0.114562 P\n0.288256 0.875363 0.099710 P\n0.572466 0.016796 0.365238 P\n0.476418 0.009156 0.623044 P\n0.227099 0.619469 0.411152 P\n0.732405 0.141414 0.911874 P\n0.799741 0.446823 0.056826 O\n0.557513 0.044085 0.923305 O\n0.740133 0.945897 0.567302 O\n0.758727 0.264765 0.524563 O\n0.218737 0.406627 0.099980 O\n0.747890 0.263918 0.677821 O\n0.584656 0.267323 0.976456 O\n0.006607 0.937601 0.086003 O\n0.117613 0.752519 0.474870 O\n0.437533 0.463956 0.612642 O\n0.959083 0.661236 0.086836 O\n0.588681 0.982041 0.275217 O\n0.430850 0.987655 0.083766 O\n0.922584 0.432085 0.600895 O\n0.067305 0.615813 0.914961 O\n0.151076 0.348443 0.894916 O\n0.083501 0.497930 0.777487 O\n0.444206 0.753683 0.032147 O\n0.341683 0.165816 0.606487 O\n0.529586 0.004443 0.711972 O\n0.029871 0.538225 0.427656 O\n0.325084 0.908159 0.604563 O\n0.002960 0.068738 0.933318 O\n0.312140 0.816391 0.182559 O\n0.486102 0.514681 0.429781 O\n0.361178 0.159522 0.398398 O\n0.808224 0.534123 0.200001 O\n0.835020 0.015231 0.388178 O\n0.702948 0.527179 0.883654 O\n0.741526 0.190761 0.826574 O\n0.243703 0.675225 0.326991 O\n0.478909 0.895213 0.405670 O\n",
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"formula_full": "Mg1 Bi8 P8 O32",
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"spacegroup": 1
},
{
"id": "mp-1026509",
"created_at": "2022-09-04T14:40:01.787193Z",
"structure_string": "Ba1 Mg14 B1\n1.0\n6.464850 0.000000 0.000000\n-3.232425 5.598724 0.000000\n0.000000 0.000000 10.508374\nBa Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ba\n0.179094 0.839547 0.125000 Mg\n0.154830 0.827415 0.625000 Mg\n0.660453 0.320906 0.125000 Mg\n0.672585 0.345170 0.625000 Mg\n0.660453 0.839547 0.125000 Mg\n0.672585 0.827415 0.625000 Mg\n0.330088 0.169912 0.403144 Mg\n0.330088 0.169912 0.846856 Mg\n0.330088 0.660177 0.403144 Mg\n0.330088 0.660177 0.846856 Mg\n0.839823 0.169912 0.403144 Mg\n0.839823 0.169912 0.846856 Mg\n0.833333 0.666667 0.364753 Mg\n0.833333 0.666667 0.885247 Mg\n0.166667 0.333333 0.625000 B\n",
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},
{
"id": "mp-554625",
"created_at": "2022-09-04T14:39:08.962655Z",
"structure_string": "Sb4 S8 N4 Cl32\n1.0\n11.715743 0.000000 0.000000\n0.000000 7.795097 0.000000\n0.000000 2.424208 16.454809\nSb S N Cl\n4 8 4 32\ndirect\n0.800311 0.753925 0.846953 Sb\n0.699689 0.753925 0.346953 Sb\n0.199689 0.246075 0.153047 Sb\n0.300311 0.246075 0.653047 Sb\n0.721023 0.200479 0.982161 S\n0.278977 0.799521 0.017839 S\n0.215732 0.716948 0.852863 S\n0.221023 0.799521 0.517839 S\n0.778977 0.200479 0.482161 S\n0.784268 0.283052 0.147137 S\n0.284268 0.716948 0.352863 S\n0.715732 0.283052 0.647137 S\n0.218738 0.765213 0.939417 N\n0.781262 0.234787 0.060583 N\n0.718738 0.234787 0.560583 N\n0.281262 0.765213 0.439417 N\n0.845528 0.975755 0.322100 Cl\n0.336594 0.458541 0.186529 Cl\n0.450115 0.770769 0.008778 Cl\n0.654472 0.975755 0.822100 Cl\n0.433999 0.034762 0.618015 Cl\n0.049885 0.770769 0.508778 Cl\n0.373890 0.673894 0.813360 Cl\n0.058607 0.471610 0.125056 Cl\n0.154472 0.024245 0.677900 Cl\n0.642175 0.812037 0.207019 Cl\n0.933999 0.965238 0.881985 Cl\n0.066001 0.034762 0.118015 Cl\n0.950115 0.229231 0.491222 Cl\n0.626110 0.326106 0.186640 Cl\n0.558607 0.528390 0.374944 Cl\n0.761531 0.698129 0.487967 Cl\n0.261531 0.301871 0.012033 Cl\n0.238469 0.301871 0.512033 Cl\n0.566001 0.965238 0.381985 Cl\n0.549885 0.229231 0.991222 Cl\n0.345528 0.024245 0.177900 Cl\n0.663406 0.541459 0.813471 Cl\n0.441393 0.471610 0.625056 Cl\n0.126110 0.673894 0.313360 Cl\n0.163406 0.458541 0.686529 Cl\n0.873890 0.326106 0.686640 Cl\n0.941393 0.528390 0.874944 Cl\n0.142175 0.187963 0.292981 Cl\n0.836594 0.541459 0.313471 Cl\n0.857825 0.812037 0.707019 Cl\n0.357825 0.187963 0.792981 Cl\n0.738469 0.698129 0.987967 Cl\n",
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"formula_full": "Sb4 S8 N4 Cl32",
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"energy": -180.78371891,
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"spacegroup": 14
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{
"id": "mp-626083",
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"structure_string": "Si4 H4 O10\n1.0\n2.861603 8.501974 0.000000\n-2.861603 8.501974 0.000000\n0.000000 1.318280 5.053086\nSi H O\n4 4 10\ndirect\n0.497392 0.818496 0.525649 Si\n0.496452 0.190040 0.372379 Si\n0.190040 0.496452 0.872379 Si\n0.818496 0.497392 0.025649 Si\n0.115507 0.057563 0.727817 H\n0.865749 0.980941 0.176371 H\n0.980941 0.865749 0.676371 H\n0.057563 0.115507 0.227817 H\n0.475450 0.020978 0.472498 O\n0.020978 0.475450 0.972498 O\n0.625735 0.663087 0.272786 O\n0.395720 0.328941 0.081818 O\n0.328941 0.395720 0.581818 O\n0.663087 0.625735 0.772786 O\n0.218411 0.962651 0.570822 O\n0.782886 0.023702 0.356586 O\n0.023702 0.782886 0.856586 O\n0.962651 0.218411 0.070822 O\n",
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"volume": 245.87583075465852,
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"formula_full": "Si4 H4 O10",
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"energy": -130.82465614,
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{
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.543000Z",
"spacegroup": 2
}
]
}