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{
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"results": [
{
"id": "mp-1100988",
"created_at": "2022-09-04T14:43:53.213310Z",
"structure_string": "Tl1 Sb1 Se2\n1.0\n6.004794 0.000000 0.000000\n0.000000 4.353514 0.000000\n0.000000 0.147799 4.358233\nTl Sb Se\n1 1 2\ndirect\n0.000000 0.010220 0.022735 Tl\n0.500000 0.980157 0.951136 Sb\n0.000000 0.488586 0.485514 Se\n0.500000 0.521036 0.540614 Se\n",
"nsites": 4,
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"elements": [
"Tl",
"Sb",
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],
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"density": 7.055093135676435,
"density_atomic": 0.03510843639882287,
"volume": 113.93272985902938,
"volume_molar": 17.152973409553248,
"formula_full": "Tl1 Sb1 Se2",
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{
"id": "mp-1205289",
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"structure_string": "Rb8 Si16 B8 P8 H216 C72\n1.0\n0.000000 -14.253207 0.000000\n-15.454639 0.000000 6.689002\n0.043512 0.000000 -17.487956\nRb Si B P H C\n8 16 8 8 216 72\ndirect\n0.938475 0.933523 0.094156 Rb\n0.561525 0.433523 0.594156 Rb\n0.061525 0.066477 0.905844 Rb\n0.438475 0.566477 0.405844 Rb\n0.823755 0.758401 0.811290 Rb\n0.676245 0.258401 0.311290 Rb\n0.176245 0.241599 0.188710 Rb\n0.323755 0.741599 0.688710 Rb\n0.774884 0.937303 0.291139 Si\n0.725116 0.437303 0.791139 Si\n0.225116 0.062697 0.708861 Si\n0.274884 0.562697 0.208861 Si\n0.886421 0.765716 0.189111 Si\n0.613579 0.265716 0.689111 Si\n0.113579 0.234284 0.810889 Si\n0.386421 0.734284 0.310889 Si\n0.129448 0.632732 0.777055 Si\n0.370552 0.132732 0.277055 Si\n0.870552 0.367268 0.222945 Si\n0.629448 0.867268 0.722945 Si\n0.327313 0.629074 0.854098 Si\n0.172687 0.129074 0.354098 Si\n0.672687 0.370926 0.145902 Si\n0.827313 0.870926 0.645902 Si\n0.763931 0.807570 0.998343 B\n0.736069 0.307570 0.498343 B\n0.236069 0.192430 0.001657 B\n0.263931 0.692430 0.501657 B\n0.093954 0.861521 0.911347 B\n0.406046 0.361521 0.411347 B\n0.906046 0.138479 0.088653 B\n0.593954 0.638479 0.588653 B\n0.720217 0.818241 0.107415 P\n0.779783 0.318241 0.607415 P\n0.279783 0.181759 0.892585 P\n0.220217 0.681759 0.392585 P\n0.204126 0.795410 0.917805 P\n0.295874 0.295410 0.417805 P\n0.795874 0.204590 0.082195 P\n0.704126 0.704590 0.582195 P\n0.701201 0.663429 0.074321 H\n0.798799 0.163429 0.574321 H\n0.298799 0.336571 0.925679 H\n0.201201 0.836571 0.425679 H\n0.600014 0.707896 0.046048 H\n0.899986 0.207896 0.546048 H\n0.399986 0.292104 0.953952 H\n0.100014 0.792104 0.453952 H\n0.621266 0.726978 0.153246 H\n0.878734 0.226978 0.653246 H\n0.378734 0.273022 0.846754 H\n0.121266 0.773022 0.346754 H\n0.585310 0.901933 0.187599 H\n0.914690 0.401933 0.687599 H\n0.414690 0.098067 0.812401 H\n0.085310 0.598067 0.312401 H\n0.571908 0.866956 0.077384 H\n0.928092 0.366956 0.577384 H\n0.428092 0.133044 0.922616 H\n0.071908 0.633044 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C\n0.423919 0.690832 0.929073 C\n0.076081 0.190832 0.429073 C\n0.576081 0.309168 0.070927 C\n0.923919 0.809168 0.570927 C\n",
"nsites": 328,
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"elements": [
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"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-P-Rb-Si",
"density": 1.1003357879944706,
"density_atomic": 0.08523761216568139,
"volume": 3848.0665010001335,
"volume_molar": 7.065121378921795,
"formula_full": "Rb8 Si16 B8 P8 H216 C72",
"formula_reduced": "RbSi2BP(H3C)9",
"formula_anonymous": "ABCD2E9F27",
"energy": -1655.91252405,
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"band_gap": 2.6448,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:25.055000Z",
"spacegroup": 14
},
{
"id": "mp-2769",
"created_at": "2022-09-04T14:43:53.221466Z",
"structure_string": "Ho2 Mn4\n1.0\n0.000000 3.600221 3.600221\n3.600221 0.000000 3.600221\n3.600221 3.600221 0.000000\nHo Mn\n2 4\ndirect\n0.250000 0.250000 0.250000 Ho\n0.000000 0.000000 0.000000 Ho\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n",
"nsites": 6,
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"elements": [
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"Mn"
],
"chemical_system": "Ho-Mn",
"density": 9.778865519813236,
"density_atomic": 0.0642885709839631,
"volume": 93.32918601498719,
"volume_molar": 9.367358253307938,
"formula_full": "Ho2 Mn4",
"formula_reduced": "HoMn2",
"formula_anonymous": "AB2",
"energy": -45.11343744,
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"updated_at": "2021-11-28T01:36:21.903000Z",
"spacegroup": 227
},
{
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"structure_string": "Si8 O16\n1.0\n-6.571094 6.571094 2.646559\n6.571094 -6.571094 2.646559\n6.571094 6.571094 -2.646559\nSi O\n8 16\ndirect\n0.381243 0.210136 0.591379 Si\n0.789864 0.381243 0.171107 Si\n0.210136 0.618757 0.828893 Si\n0.381243 0.789864 0.171107 Si\n0.618757 0.210136 0.828893 Si\n0.618757 0.789864 0.408621 Si\n0.210136 0.381243 0.591379 Si\n0.789864 0.618757 0.408621 Si\n0.107346 0.892654 0.500000 O\n0.607346 0.107346 0.214691 O\n0.892654 0.392654 0.785309 O\n0.392654 0.607346 0.500000 O\n0.892654 0.107346 0.500000 O\n0.392654 0.892654 0.785309 O\n0.107346 0.607346 0.214691 O\n0.607346 0.392654 0.500000 O\n0.500000 0.243087 0.743087 O\n0.756913 0.500000 0.256913 O\n0.243087 0.500000 0.743087 O\n0.500000 0.756913 0.256913 O\n0.313581 0.313581 0.627163 O\n0.686419 0.313581 0.000000 O\n0.313581 0.686419 0.000000 O\n0.686419 0.686419 0.372837 O\n",
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"elements": [
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],
"chemical_system": "O-Si",
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"formula_full": "Si8 O16",
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},
{
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],
"chemical_system": "Cs-I",
"density": 3.5295928581578027,
"density_atomic": 0.01636250445650322,
"volume": 244.46135435032463,
"volume_molar": 36.804517156947334,
"formula_full": "Cs2 I2",
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"updated_at": "2021-11-28T01:36:19.118000Z",
"spacegroup": 59
},
{
"id": "mp-1184095",
"created_at": "2022-09-04T14:43:53.312486Z",
"structure_string": "Dy2 Zn1 Ag1\n1.0\n0.000000 3.609652 3.609652\n3.609652 0.000000 3.609652\n3.609652 3.609652 0.000000\nDy Zn Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ag\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ag-Dy-Zn",
"density": 8.796180122537095,
"density_atomic": 0.04252398854817228,
"volume": 94.06455359822836,
"volume_molar": 14.161749557377393,
"formula_full": "Dy2 Zn1 Ag1",
"formula_reduced": "Dy2ZnAg",
"formula_anonymous": "ABC2",
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"total_magnetization": 0.0016629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.232000Z",
"spacegroup": 225
}
]
}