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{
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"structure_string": "Cu6 As4 H4 Pb2 O20\n1.0\n3.008230 5.143036 0.000000\n-3.008230 5.143036 0.000000\n0.000000 3.951194 13.634171\nCu As H Pb O\n6 4 4 2 20\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.490515 0.908706 0.141480 As\n0.908706 0.490515 0.641480 As\n0.091294 0.509485 0.358520 As\n0.509485 0.091294 0.858520 As\n0.409534 0.852857 0.359362 H\n0.852857 0.409534 0.859362 H\n0.147143 0.590466 0.140638 H\n0.590466 0.147143 0.640638 H\n0.739151 0.260849 0.250000 Pb\n0.260849 0.739151 0.750000 Pb\n0.360300 0.851860 0.434830 O\n0.541489 0.766799 0.259786 O\n0.821128 0.907889 0.876897 O\n0.647815 0.624012 0.082826 O\n0.088672 0.667754 0.596346 O\n0.375988 0.352185 0.417174 O\n0.907889 0.821128 0.376897 O\n0.332246 0.911328 0.903654 O\n0.851860 0.360300 0.934830 O\n0.766799 0.541489 0.759786 O\n0.233201 0.458511 0.240214 O\n0.148140 0.639700 0.065170 O\n0.667754 0.088672 0.096346 O\n0.092111 0.178872 0.623103 O\n0.624012 0.647815 0.582826 O\n0.911328 0.332246 0.403654 O\n0.352185 0.375988 0.917174 O\n0.178872 0.092111 0.123103 O\n0.458511 0.233201 0.740214 O\n0.639700 0.148140 0.565170 O\n",
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{
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"structure_string": "Mo4 As4 O20\n1.0\n6.632072 0.000000 0.000000\n0.000000 7.695166 0.000000\n0.000000 0.000000 7.845345\nMo As O\n4 4 20\ndirect\n0.298181 0.732593 0.025989 Mo\n0.201819 0.267407 0.525989 Mo\n0.701819 0.232593 0.474011 Mo\n0.798181 0.767407 0.974011 Mo\n0.494915 0.126784 0.837560 As\n0.005085 0.873216 0.337560 As\n0.505085 0.626784 0.662440 As\n0.994915 0.373216 0.162440 As\n0.983093 0.875557 0.866791 O\n0.516907 0.124443 0.366791 O\n0.016907 0.375557 0.633209 O\n0.483093 0.624443 0.133209 O\n0.524903 0.905378 0.924853 O\n0.975097 0.094622 0.424853 O\n0.475097 0.405378 0.575147 O\n0.024903 0.594622 0.075147 O\n0.457128 0.275039 0.984312 O\n0.042872 0.724961 0.484312 O\n0.542872 0.775039 0.515688 O\n0.957128 0.224961 0.015688 O\n0.710819 0.133618 0.708527 O\n0.789181 0.866382 0.208527 O\n0.289181 0.633618 0.791473 O\n0.210819 0.366382 0.291473 O\n0.296664 0.089084 0.692328 O\n0.203336 0.910916 0.192328 O\n0.703336 0.589084 0.807672 O\n0.796664 0.410916 0.307672 O\n",
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"elements": [
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"formula_full": "Mo4 As4 O20",
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},
{
"id": "mp-865630",
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"structure_string": "Yb2 Ag1 Ge1\n1.0\n0.000000 3.600959 3.600959\n3.600959 0.000000 3.600959\n3.600959 3.600959 0.000000\nYb Ag Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ge\n",
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},
{
"id": "mp-1233730",
"created_at": "2022-09-04T14:46:59.438587Z",
"structure_string": "Ca1 Cr4 P4 O16\n1.0\n9.113607 -0.203962 -2.384260\n0.727825 5.496264 -1.087462\n0.073975 0.005056 6.460720\nCa Cr P O\n1 4 4 16\ndirect\n0.322407 0.941122 0.065482 Ca\n0.071507 0.308385 0.339587 Cr\n0.289864 0.862574 0.550130 Cr\n0.708348 0.134016 0.441374 Cr\n0.914966 0.692105 0.666166 Cr\n0.036387 0.192532 0.787030 P\n0.406568 0.301900 0.649219 P\n0.595074 0.696502 0.354136 P\n0.962702 0.806546 0.213065 P\n0.071384 0.384774 0.668498 O\n0.126038 0.941424 0.714559 O\n0.102566 0.244899 0.031688 O\n0.135548 0.816613 0.266655 O\n0.297548 0.179953 0.433132 O\n0.398973 0.116644 0.798723 O\n0.344905 0.567740 0.721785 O\n0.430995 0.706819 0.369053 O\n0.558009 0.293081 0.605511 O\n0.657104 0.435180 0.289749 O\n0.586125 0.885663 0.198763 O\n0.696477 0.825930 0.562938 O\n0.870375 0.173233 0.727396 O\n0.910157 0.725978 0.974907 O\n0.886890 0.059024 0.298184 O\n0.931584 0.624030 0.345185 O\n",
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"elements": [
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],
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"formula_full": "Ca1 Cr4 P4 O16",
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{
"id": "mp-1181229",
"created_at": "2022-09-04T14:46:59.440732Z",
"structure_string": "K6 Ag4 P10 O40\n1.0\n-7.354702 0.000000 0.000000\n2.660553 10.181468 0.000000\n-0.592969 -2.860706 -13.669539\nK Ag P O\n6 4 10 40\ndirect\n0.604475 0.953035 0.104095 K\n0.395525 0.046965 0.895905 K\n0.342362 0.371808 0.750422 K\n0.657638 0.628192 0.249578 K\n0.276724 0.806991 0.481219 K\n0.723276 0.193009 0.518781 K\n0.701170 0.538670 0.945503 Ag\n0.298830 0.461330 0.054497 Ag\n0.204834 0.161286 0.153132 Ag\n0.795166 0.838714 0.846868 Ag\n0.680862 0.326222 0.096566 P\n0.319138 0.673778 0.903434 P\n0.061063 0.803553 0.043959 P\n0.938937 0.196447 0.956041 P\n0.800396 0.262962 0.781219 P\n0.199604 0.737038 0.218781 P\n0.812520 0.503917 0.710222 P\n0.187480 0.496083 0.289778 P\n0.164669 0.719862 0.725846 P\n0.835331 0.280138 0.274154 P\n0.357501 0.544817 0.919023 O\n0.642499 0.455183 0.080977 O\n0.133398 0.690075 0.965277 O\n0.866602 0.309925 0.034723 O\n0.754800 0.367274 0.208722 O\n0.245200 0.632726 0.791278 O\n0.470570 0.802083 0.920503 O\n0.529430 0.197917 0.079497 O\n0.863402 0.794468 0.012106 O\n0.136598 0.205532 0.987894 O\n0.793105 0.065056 0.939437 O\n0.206895 0.934944 0.060563 O\n0.962006 0.260971 0.858795 O\n0.037994 0.739029 0.141205 O\n0.621955 0.279451 0.834096 O\n0.378045 0.720549 0.165904 O\n0.204960 0.845816 0.306996 O\n0.795040 0.154184 0.693004 O\n0.084295 0.593082 0.245878 O\n0.915705 0.406918 0.754122 O\n0.728542 0.586917 0.794149 O\n0.271458 0.413083 0.205851 O\n0.685486 0.421879 0.627194 O\n0.314514 0.578121 0.372806 O\n0.096185 0.827577 0.795976 O\n0.903815 0.172423 0.204024 O\n0.698720 0.243190 0.350921 O\n0.301280 0.756810 0.649079 O\n0.992732 0.599572 0.669556 O\n0.007268 0.400428 0.330444 O\n0.277010 0.130563 0.284376 O\n0.722990 0.869437 0.715624 O\n0.747494 0.914244 0.405191 O\n0.252506 0.085756 0.594809 O\n0.825930 0.939260 0.328140 O\n0.174070 0.060740 0.671860 O\n0.707853 0.609288 0.461017 O\n0.292147 0.390712 0.538983 O\n0.773442 0.718698 0.515233 O\n0.226558 0.281302 0.484767 O\n",
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"formula_full": "K6 Ag4 P10 O40",
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{
"id": "mp-1187905",
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"structure_string": "Yb1 Be1 O3\n1.0\n3.547431 0.000000 0.000000\n0.000000 3.547431 0.000000\n0.000000 0.000000 3.547431\nYb Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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{
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{
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"N"
],
"chemical_system": "In-N",
"density": 6.628100893608626,
"density_atomic": 0.061968483631767546,
"volume": 32.27447054997356,
"volume_molar": 9.718070230320768,
"formula_full": "In1 N1",
"formula_reduced": "InN",
"formula_anonymous": "AB",
"energy": -11.22628425,
"energy_per_atom": -5.613142125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.86528425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.625000Z",
"spacegroup": 216
},
{
"id": "mp-1228907",
"created_at": "2022-09-04T14:46:59.448125Z",
"structure_string": "Al1 Ga1 Cu2 S4\n1.0\n5.360853 0.000000 0.000000\n0.000000 5.360853 0.000000\n2.680426 2.680426 5.270394\nAl Ga Cu S\n1 1 2 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.376335 0.870533 0.752832 S\n0.870833 0.376635 0.752832 S\n0.129467 0.129167 0.247168 S\n0.623365 0.623665 0.247168 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Al",
"Ga",
"Cu",
"S"
],
"chemical_system": "Al-Cu-Ga-S",
"density": 3.859674066956857,
"density_atomic": 0.05281765393569842,
"volume": 151.4645086231851,
"volume_molar": 11.401757388413182,
"formula_full": "Al1 Ga1 Cu2 S4",
"formula_reduced": "AlGa(CuS2)2",
"formula_anonymous": "ABC2D4",
"energy": -39.0630609,
"energy_per_atom": -4.8828826125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.0510609,
"band_gap": 1.1429,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.902000Z",
"spacegroup": 82
}
]
}