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{
"id": "jvasp-101873",
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"structure_string": "Sn1 H14 C8 O4\n1.0\n4.713229 0.140591 -0.701913\n-1.281561 6.724990 -0.465808\n-0.034198 0.157891 7.665598\nSn H C O\n1 14 8 4\ndirect\n0.174265 0.698076 0.270463 Sn\n0.379288 0.082381 0.788924 H\n0.406071 0.369896 0.203197 H\n0.140062 0.954620 0.536326 H\n0.942371 0.026224 0.337646 H\n0.329836 0.080637 0.377054 H\n0.606829 0.237427 0.957923 H\n0.018605 0.315535 0.163785 H\n0.741642 0.158639 0.582922 H\n0.969189 0.313680 0.751923 H\n0.579900 0.526141 0.767337 H\n0.355851 0.377734 0.593804 H\n0.768513 0.869891 0.773535 H\n-0.007351 0.018332 0.947008 H\n0.208403 0.441582 0.004543 H\n0.764366 0.967271 0.891958 C\n0.584115 0.428801 0.648897 C\n0.741426 0.256992 0.700966 C\n0.607054 0.139076 0.839878 C\n0.639469 0.837731 0.024238 C\n0.206739 0.420253 0.145186 C\n0.141728 0.975909 0.395677 C\n0.709074 0.558401 0.516676 C\n0.939274 0.522313 0.465252 O\n0.409347 0.873881 0.075730 O\n0.767212 0.694610 0.077567 O\n0.581321 0.701512 0.463335 O\n",
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{
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"structure_string": "Na2 Li1 Lu1 Cl6\n1.0\n6.137369 0.000000 3.543411\n2.045790 5.786366 3.543411\n0.000000 0.000000 7.086823\nNa Li Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Lu\n0.746343 0.253658 0.253657 Cl\n0.253658 0.253658 0.746342 Cl\n0.253658 0.746343 0.746342 Cl\n0.253658 0.746343 0.253657 Cl\n0.746343 0.253658 0.746342 Cl\n0.746342 0.746343 0.253657 Cl\n",
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{
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"updated_at": "2022-09-04T14:36:11.695823Z",
"structure_string": "Na8 Si12 H8 O32\n1.0\n6.387509 0.000000 -3.568703\n0.000000 12.762272 0.000000\n-0.049916 0.000000 9.064179\nNa Si H O\n8 12 8 32\ndirect\n0.143069 0.668779 0.495063 Na\n0.856931 0.168779 0.004937 Na\n0.856931 0.331221 0.504937 Na\n0.143068 0.831221 0.995063 Na\n0.291801 0.076436 0.963583 Na\n0.708198 0.576436 0.536417 Na\n0.708199 0.923564 0.036417 Na\n0.291801 0.423564 0.463583 Na\n0.225043 0.370086 0.066516 Si\n0.774957 0.870086 0.433485 Si\n0.774956 0.629914 0.933485 Si\n0.225043 0.129914 0.566516 Si\n0.361798 0.304830 0.814404 Si\n0.638201 0.804830 0.685596 Si\n0.253658 0.604610 0.183250 Si\n0.361798 0.195170 0.314404 Si\n0.746342 0.104610 0.316751 Si\n0.746342 0.395390 0.816751 Si\n0.253658 0.895390 0.683250 Si\n0.638202 0.695170 0.185596 Si\n0.793706 0.099749 0.672416 H\n0.206294 0.900251 0.327584 H\n0.793706 0.400251 0.172416 H\n0.206293 0.599749 0.827584 H\n0.840670 0.002599 0.793545 H\n0.840671 0.497400 0.293545 H\n0.159329 0.502599 0.706456 H\n0.159329 0.997400 0.206456 H\n0.628342 0.685254 0.000154 O\n0.628341 0.814745 0.500154 O\n0.371658 0.314745 -0.000154 O\n0.390302 0.810209 0.638329 O\n0.609697 0.310209 0.861671 O\n0.609697 0.189791 0.361671 O\n0.288667 0.318807 0.251955 O\n0.711333 0.818807 0.248045 O\n0.711333 0.681192 0.748045 O\n0.288666 0.181192 0.751955 O\n0.118123 0.578465 0.709812 O\n0.881877 0.078465 0.790189 O\n0.371658 0.185255 0.499846 O\n0.390302 0.689791 0.138329 O\n0.018412 0.658402 0.067904 O\n0.675475 0.411094 0.623021 O\n0.981588 0.341597 0.932096 O\n0.018412 0.841597 0.567904 O\n0.209295 0.385241 0.673531 O\n0.790705 0.885241 0.826469 O\n0.790705 0.614759 0.326469 O\n0.209295 0.114759 0.173531 O\n0.259131 0.495769 0.085035 O\n0.740869 0.995769 0.414965 O\n0.740869 0.504231 0.914965 O\n0.259131 0.004231 0.585035 O\n0.324524 0.588905 0.376979 O\n0.675476 0.088905 0.123021 O\n0.881877 0.421535 0.290189 O\n0.324524 0.911094 0.876979 O\n0.981588 0.158403 0.432096 O\n0.118123 0.921535 0.209812 O\n",
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"formula_full": "Na8 Si12 H8 O32",
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{
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"structure_string": "Mn2 V2 Bi2 O10\n1.0\n5.071001 0.015898 -1.672009\n-1.520523 6.324554 -2.366871\n-0.047162 -0.004790 6.978407\nMn V Bi O\n2 2 2 10\ndirect\n0.324567 0.361722 0.224961 Mn\n0.675434 0.638278 0.775039 Mn\n0.654958 0.182086 0.885163 V\n0.345043 0.817913 0.114838 V\n0.089288 0.758457 0.524713 Bi\n0.910712 0.241542 0.475287 Bi\n0.228600 0.649601 0.224797 O\n0.429321 0.086137 0.293957 O\n0.632548 0.757811 0.073480 O\n0.570679 0.913862 0.706043 O\n0.727929 0.500436 0.444630 O\n0.771400 0.350399 0.775203 O\n0.915725 0.217086 0.132916 O\n0.084276 0.782914 0.867084 O\n0.367453 0.242188 0.926520 O\n0.272071 0.499564 0.555370 O\n",
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{
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"created_at": "2022-09-04T14:36:34.797553Z",
"updated_at": "2022-09-04T14:36:34.797580Z",
"structure_string": "Mg1 Al1 Cu3 Se4\n1.0\n5.777052 0.000000 0.000000\n-0.000000 5.777052 -0.000000\n-0.000000 -0.000000 5.777052\nMg Al Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.243117 0.243117 0.243117 Se\n0.756883 0.756883 0.243117 Se\n0.243117 0.756883 0.756883 Se\n0.756883 0.243117 0.756883 Se\n",
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{
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"created_at": "2022-09-04T14:36:44.535109Z",
"updated_at": "2022-09-04T14:36:44.535118Z",
"structure_string": "Li3 Fe2 C4 O12\n1.0\n5.371671 -0.120639 -0.131608\n-2.547158 -5.446504 0.127012\n-2.221506 0.514100 -7.983189\nLi Fe C O\n3 2 4 12\ndirect\n0.445081 0.893298 0.342290 Li\n0.171499 -0.036709 0.677010 Li\n0.250567 0.488941 0.844215 Li\n0.672530 0.487568 0.486417 Fe\n0.881722 0.037226 0.011279 Fe\n0.356500 0.429964 0.208049 C\n0.930487 0.903601 0.302159 C\n0.721286 0.109291 0.699260 C\n0.735513 0.611547 0.790599 C\n0.973978 0.122371 0.757356 O\n0.564571 0.064172 0.802890 O\n0.955919 0.617092 0.747585 O\n0.627414 0.141944 0.544470 O\n0.313428 0.518917 0.334648 O\n0.581545 0.392412 0.235986 O\n0.716707 0.943979 0.218994 O\n0.130204 0.946235 0.232052 O\n0.499381 0.530138 0.676170 O\n0.175981 0.377727 0.063344 O\n0.941784 0.824985 0.451504 O\n0.739612 0.684984 0.933981 O\n",
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{
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"created_at": "2022-09-04T14:36:17.014748Z",
"updated_at": "2022-09-04T14:36:17.014774Z",
"structure_string": "Rb4 Si4 Bi4 S16\n1.0\n6.524203 0.000000 -0.316337\n0.000000 6.757537 0.000000\n-0.149012 0.000000 16.894253\nRb Si Bi S\n4 4 4 16\ndirect\n0.248187 0.244745 0.965477 Rb\n0.748186 0.255255 0.465477 Rb\n0.251814 0.744746 0.534522 Rb\n0.751813 0.755255 0.034522 Rb\n0.955085 0.268777 0.158661 Si\n0.455085 0.231223 0.658661 Si\n0.544914 0.768778 0.341339 Si\n0.044915 0.731223 0.841339 Si\n0.961870 0.286633 0.722777 Bi\n0.038129 0.713367 0.277222 Bi\n0.461870 0.213367 0.222778 Bi\n0.538129 0.786633 0.777222 Bi\n0.865734 0.992639 0.856110 S\n0.840836 0.494854 0.864762 S\n0.340837 0.005146 0.364762 S\n0.159163 0.505146 0.135238 S\n0.180592 0.240754 0.584582 S\n0.819408 0.759247 0.415418 S\n0.623748 0.813220 0.220146 S\n0.376251 0.186781 0.779853 S\n0.680592 0.259246 0.084582 S\n0.876251 0.313220 0.279853 S\n0.134265 0.007361 0.143889 S\n0.634265 0.492639 0.643889 S\n0.659163 0.994855 0.635237 S\n0.365734 0.507361 0.356111 S\n0.319408 0.740754 0.915418 S\n0.123749 0.686781 0.720146 S\n",
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{
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"created_at": "2022-09-04T14:36:17.091098Z",
"updated_at": "2022-09-04T14:36:17.091116Z",
"structure_string": "Ba1 Y1 Co2 O5\n1.0\n-0.000000 -3.868348 0.000000\n-3.868344 0.000000 0.000000\n0.000000 0.000000 -7.367835\nBa Y Co O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.732441 Co\n0.500000 0.500000 0.267560 Co\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.307760 O\n0.000000 0.500000 0.692241 O\n0.500000 0.000000 0.692243 O\n0.500000 0.000000 0.307757 O\n",
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{
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"created_at": "2022-09-04T14:36:16.124883Z",
"updated_at": "2022-09-04T14:36:16.124910Z",
"structure_string": "Li4 Al2 Fe2 O8\n1.0\n4.982176 0.000000 0.000000\n0.000000 5.474837 0.000000\n0.000000 0.000000 6.223103\nLi Al Fe O\n4 2 2 8\ndirect\n0.006319 0.666271 0.250555 Li\n0.506319 0.333729 0.249445 Li\n0.006319 0.666271 0.749444 Li\n0.506319 0.333729 0.750555 Li\n0.501146 0.830340 0.000000 Al\n0.001145 0.169660 0.500000 Al\n0.003432 0.168166 0.000000 Fe\n0.503432 0.831835 0.500000 Fe\n0.142132 0.845278 0.000000 O\n0.624251 0.137638 0.000000 O\n0.108197 0.322417 0.261125 O\n0.608197 0.677584 0.238875 O\n0.124251 0.862363 0.500000 O\n0.642133 0.154723 0.500000 O\n0.608197 0.677584 0.761124 O\n0.108197 0.322417 0.738875 O\n",
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{
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"created_at": "2022-09-04T14:36:10.157532Z",
"updated_at": "2022-09-04T14:36:10.157552Z",
"structure_string": "Mg6 Si4 H8 O18\n1.0\n2.677200 -4.637047 -0.000000\n2.677200 4.637047 -0.000000\n-0.000000 0.000000 14.560101\nMg Si H O\n6 4 8 18\ndirect\n0.331255 -0.000000 0.223115 Mg\n0.331255 0.331255 0.723115 Mg\n-0.000000 0.668745 0.723115 Mg\n-0.000000 0.331255 0.223115 Mg\n0.668745 -0.000000 0.723115 Mg\n0.668745 0.668745 0.223115 Mg\n0.333333 0.666667 0.030718 Si\n0.666667 0.333333 0.530718 Si\n0.333333 0.666667 0.530718 Si\n0.666667 0.333333 0.030718 Si\n0.651744 0.651744 0.856805 H\n-0.000000 0.348256 0.856805 H\n-0.000000 0.651744 0.356805 H\n0.651744 -0.000000 0.356805 H\n0.348256 -0.000000 0.856805 H\n0.000000 0.000000 0.078337 H\n0.000000 0.000000 0.578337 H\n0.348256 0.348256 0.356805 H\n-0.000000 0.665181 0.290055 O\n-0.000000 0.334819 0.790055 O\n0.665181 0.665181 0.790055 O\n0.665181 -0.000000 0.290055 O\n0.515912 -0.000000 0.488676 O\n0.515912 0.515912 0.988676 O\n-0.000000 0.484088 0.988676 O\n-0.000000 0.515912 0.488676 O\n0.484088 -0.000000 0.988676 O\n0.666667 0.333333 0.141254 O\n0.333333 0.666667 0.641254 O\n0.666667 0.333333 0.641254 O\n0.333333 0.666667 0.141254 O\n0.000000 0.000000 0.145061 O\n0.000000 0.000000 0.645061 O\n0.334819 0.334819 0.290055 O\n0.484088 0.484088 0.488676 O\n0.334819 -0.000000 0.790055 O\n",
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{
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"created_at": "2022-09-04T14:36:16.131491Z",
"updated_at": "2022-09-04T14:36:16.131506Z",
"structure_string": "K12 Na6 Al2 Sb8\n1.0\n10.155147 0.000000 0.000000\n-5.077573 8.794615 -0.000000\n0.000000 -0.000000 10.475884\nK Na Al Sb\n12 6 2 8\ndirect\n0.207489 0.414977 0.540945 K\n0.792512 0.207489 0.040946 K\n0.414978 0.207489 0.040946 K\n0.585023 0.792511 0.540945 K\n0.207489 0.792511 0.540945 K\n0.792512 0.585022 0.459054 K\n0.792512 0.207489 0.459054 K\n0.792512 0.585022 0.040946 K\n0.414978 0.207489 0.459054 K\n0.585023 0.792511 0.959054 K\n0.207489 0.414977 0.959054 K\n0.207489 0.792511 0.959054 K\n0.768761 0.884380 0.250000 Na\n0.231239 0.115619 0.750000 Na\n0.884381 0.115619 0.750000 Na\n0.115620 0.231239 0.250000 Na\n0.884381 0.768761 0.750000 Na\n0.115620 0.884380 0.250000 Na\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.483053 0.966105 0.250000 Sb\n0.033895 0.516947 0.250000 Sb\n0.516948 0.483052 0.750000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.966105 0.483052 0.750000 Sb\n0.483053 0.516947 0.250000 Sb\n0.516948 0.033895 0.750000 Sb\n",
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"volume": 935.6075707750074,
"volume_molar": 20.122716026174135,
"formula_full": "K12 Na6 Al2 Sb8",
"formula_reduced": "K6Na3AlSb4",
"formula_anonymous": "AB3C4D6",
"energy_above_hull": 6.230000000001512e-05,
"spacegroup": 194
},
{
"id": "jvasp-99442",
"created_at": "2022-09-04T14:36:34.251220Z",
"updated_at": "2022-09-04T14:36:34.251251Z",
"structure_string": "Y3 Mn3 Ga2 Ge1\n1.0\n6.993740 0.000000 0.000000\n-3.496871 6.056756 0.000000\n-0.000000 -0.000000 4.113869\nY Mn Ga Ge\n3 3 2 1\ndirect\n0.914534 0.664851 0.500000 Y\n0.750317 0.085466 0.500000 Y\n0.335150 0.249683 0.500000 Y\n0.558101 0.662768 -0.000000 Mn\n0.104667 0.441899 -0.000000 Mn\n0.337233 0.895334 -0.000000 Mn\n0.000000 0.000000 0.000000 Ga\n0.333334 0.666667 0.500000 Ga\n0.666667 0.333334 -0.000000 Ge\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Mn-Y",
"density": 6.133057651881063,
"density_atomic": 0.05164668965463222,
"volume": 174.2609266960595,
"volume_molar": 11.660264772574578,
"formula_full": "Y3 Mn3 Ga2 Ge1",
"formula_reduced": "Y3Mn3Ga2Ge",
"formula_anonymous": "AB2C3D3",
"energy_above_hull": 2.769933186015326,
"spacegroup": 174
}
]
}