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{
"id": "mp-1110815",
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{
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{
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"structure_string": "Cu2 H18 C2 S2 N8 Cl6 O2\n1.0\n8.941072 0.000000 0.000000\n-3.678555 8.939317 0.000000\n-0.281745 -1.302017 7.386558\nCu H C S N Cl O\n2 18 2 2 8 6 2\ndirect\n0.885401 0.775371 0.908183 Cu\n0.114599 0.224629 0.091817 Cu\n0.966205 0.750717 0.362816 H\n0.033795 0.249283 0.637184 H\n0.679704 0.717547 0.529920 H\n0.320296 0.282453 0.470080 H\n0.728718 0.938969 0.493495 H\n0.271282 0.061031 0.506505 H\n0.366678 0.799309 0.495087 H\n0.633322 0.200691 0.504913 H\n0.253092 0.434251 0.917799 H\n0.746908 0.565749 0.082201 H\n0.383948 0.857086 0.092948 H\n0.616052 0.142914 0.907052 H\n0.468540 0.626047 0.754786 H\n0.531460 0.373953 0.245214 H\n0.335391 0.773367 0.405077 H\n0.664609 0.226633 0.594923 H\n0.121060 0.699310 0.402804 H\n0.878940 0.300690 0.597196 H\n0.154653 0.742152 0.794355 C\n0.845347 0.257848 0.205645 C\n0.087920 0.652989 0.039136 S\n0.912080 0.347011 0.960864 S\n0.815686 0.893538 0.726083 N\n0.184314 0.106462 0.273917 N\n0.738957 0.846402 0.579745 N\n0.261043 0.153598 0.420255 N\n0.199269 0.665669 0.931588 N\n0.800731 0.334331 0.068412 N\n0.129605 0.817009 0.675140 N\n0.870395 0.182991 0.324860 N\n0.504947 0.024853 0.800232 Cl\n0.495053 0.975147 0.199768 Cl\n0.728929 0.738810 0.068504 Cl\n0.271071 0.261190 0.931496 Cl\n0.511544 0.486522 0.708699 Cl\n0.488456 0.513478 0.291301 Cl\n0.017990 0.671589 0.320805 O\n0.982010 0.328411 0.679195 O\n",
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"formula_full": "Cu2 H18 C2 S2 N8 Cl6 O2",
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{
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"created_at": "2022-09-04T14:46:25.569763Z",
"structure_string": "Li16 Sb8 S16\n1.0\n7.618087 0.000000 0.000000\n0.000000 8.689499 0.000000\n0.000000 0.000000 12.572771\nLi Sb S\n16 8 16\ndirect\n0.840622 0.806004 0.734009 Li\n0.564965 0.379135 0.606809 Li\n0.889064 0.098977 0.611578 Li\n0.314219 0.032768 0.641156 Li\n0.814219 0.467232 0.358844 Li\n0.389064 0.401023 0.388422 Li\n0.064965 0.120865 0.393191 Li\n0.340622 0.693996 0.265991 Li\n0.659378 0.193996 0.234009 Li\n0.935035 0.620865 0.106809 Li\n0.610936 0.901023 0.111578 Li\n0.185781 0.967232 0.141156 Li\n0.685781 0.532768 0.858844 Li\n0.110936 0.598977 0.888422 Li\n0.435035 0.879135 0.893191 Li\n0.159378 0.306004 0.765991 Li\n0.322535 0.691662 0.631329 Sb\n0.041639 0.506705 0.548344 Sb\n0.541639 0.993295 0.451656 Sb\n0.822535 0.808338 0.368671 Sb\n0.177465 0.308338 0.131329 Sb\n0.458361 0.493295 0.048344 Sb\n0.958361 0.006705 0.951656 Sb\n0.677465 0.191662 0.868671 Sb\n0.607643 0.009869 0.720428 S\n0.903728 0.475531 0.723093 S\n0.224236 0.267778 0.545003 S\n0.523896 0.611318 0.490812 S\n0.023896 0.888682 0.509188 S\n0.724236 0.232222 0.454997 S\n0.403728 0.024469 0.276907 S\n0.107643 0.490131 0.279572 S\n0.892357 0.990131 0.220428 S\n0.596272 0.524469 0.223093 S\n0.275764 0.732222 0.045003 S\n0.976104 0.388682 0.990812 S\n0.476104 0.111318 0.009188 S\n0.775764 0.767778 0.954997 S\n0.096272 0.975531 0.776907 S\n0.392357 0.509869 0.779572 S\n",
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"formula_full": "Li16 Sb8 S16",
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{
"id": "mp-28729",
"created_at": "2022-09-04T14:41:16.877429Z",
"structure_string": "Ag25 Bi3 O18\n1.0\n5.872851 -10.172077 0.000000\n5.872851 10.172077 0.000000\n0.000000 0.000000 6.411156\nAg Bi O\n25 3 18\ndirect\n0.048170 0.304708 0.339322 Ag\n0.764991 0.249141 0.247580 Ag\n0.750859 0.515850 0.247580 Ag\n0.484150 0.235009 0.247580 Ag\n0.235009 0.750859 0.752420 Ag\n0.249141 0.484150 0.752420 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.695292 0.743462 0.339322 Ag\n0.951830 0.695292 0.660678 Ag\n0.743462 0.048170 0.660678 Ag\n0.304708 0.256538 0.660678 Ag\n0.979159 0.250047 0.844511 Ag\n0.270888 0.020841 0.844511 Ag\n0.749953 0.729112 0.844511 Ag\n0.020841 0.749953 0.155489 Ag\n0.729112 0.979159 0.155489 Ag\n0.250047 0.270888 0.155489 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.515850 0.764991 0.752420 Ag\n0.256538 0.951830 0.339322 Ag\n0.000000 0.000000 0.500000 Bi\n0.666667 0.333333 0.759159 Bi\n0.333333 0.666667 0.240841 Bi\n0.676223 0.182496 0.548791 O\n0.506273 0.323777 0.548791 O\n0.817504 0.493727 0.548791 O\n0.182496 0.506273 0.451209 O\n0.922427 0.095308 0.293294 O\n0.172882 0.077573 0.293294 O\n0.904692 0.827118 0.293294 O\n0.077573 0.904692 0.706706 O\n0.827118 0.922427 0.706706 O\n0.095308 0.172882 0.706706 O\n0.839674 0.310716 0.939415 O\n0.471042 0.160326 0.939415 O\n0.689284 0.528958 0.939415 O\n0.160326 0.689284 0.060585 O\n0.528958 0.839674 0.060585 O\n0.310716 0.471042 0.060585 O\n0.323777 0.817504 0.451209 O\n0.493727 0.676223 0.451209 O\n",
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{
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"structure_string": "Yb3 Ga8 Rh3\n1.0\n-2.127256 4.882924 6.298878\n2.127256 -4.882924 6.298878\n2.127256 4.882924 -6.298878\nYb Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Yb\n0.174223 0.174223 0.000000 Yb\n0.825777 0.825777 0.000000 Yb\n0.088859 0.378974 0.709886 Ga\n0.911141 0.621026 0.290114 Ga\n0.669088 0.378974 0.290114 Ga\n0.330912 0.621026 0.709886 Ga\n0.803877 0.166997 0.636880 Ga\n0.196123 0.833003 0.363120 Ga\n0.530117 0.166997 0.363120 Ga\n0.469883 0.833003 0.636880 Ga\n0.000000 0.500000 0.500000 Rh\n0.781837 0.000000 0.781837 Rh\n0.218163 0.000000 0.218163 Rh\n",
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{
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"structure_string": "Cs1 Rb2 Dy1 Cl6\n1.0\n0.000000 5.902754 5.902754\n5.902754 0.000000 5.902754\n5.902754 5.902754 0.000000\nCs Rb Dy Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.776563 0.223437 0.223437 Cl\n0.223437 0.223437 0.776563 Cl\n0.223437 0.776563 0.776563 Cl\n0.223437 0.776563 0.223437 Cl\n0.776563 0.223437 0.776563 Cl\n0.776563 0.776563 0.223437 Cl\n",
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{
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{
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{
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"id": "mp-1205488",
"created_at": "2022-09-04T14:39:23.594700Z",
"structure_string": "Yb3 Cu4 Si4\n1.0\n-2.082332 3.287004 6.777188\n2.082332 -3.287004 6.777188\n2.082332 3.287004 -6.777188\nYb Cu Si\n3 4 4\ndirect\n0.367813 0.867813 0.500000 Yb\n0.632187 0.132187 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.638834 0.330504 0.308329 Cu\n0.361166 0.669496 0.691671 Cu\n0.022175 0.330504 0.691671 Cu\n0.977825 0.669496 0.308329 Cu\n0.218156 0.218156 0.000000 Si\n0.781844 0.781844 0.000000 Si\n0.678049 0.500000 0.178049 Si\n0.321951 0.500000 0.821951 Si\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Yb",
"Cu",
"Si"
],
"chemical_system": "Cu-Si-Yb",
"density": 7.9259172301775225,
"density_atomic": 0.05928337976076953,
"volume": 185.54947515457263,
"volume_molar": 10.158227793863265,
"formula_full": "Yb3 Cu4 Si4",
"formula_reduced": "Yb3(CuSi)4",
"formula_anonymous": "A3B4C4",
"energy": -47.09443997,
"energy_per_atom": -4.2813127245454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.37843997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001375,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.448000Z",
"spacegroup": 71
},
{
"id": "mp-17060",
"created_at": "2022-09-04T14:43:11.702937Z",
"structure_string": "Na8 Al8 Se16\n1.0\n5.412762 5.412223 0.000000\n-5.412762 5.412223 0.000000\n0.000000 2.723196 14.047410\nNa Al Se\n8 8 16\ndirect\n0.221417 0.846468 0.119247 Na\n0.153532 0.778583 0.380753 Na\n0.778583 0.153532 0.880753 Na\n0.846468 0.221417 0.619247 Na\n0.657598 0.780807 0.372736 Na\n0.219193 0.342402 0.127264 Na\n0.342402 0.219193 0.627264 Na\n0.780807 0.657598 0.872736 Na\n0.712341 0.090496 0.151818 Al\n0.909504 0.287659 0.348182 Al\n0.287659 0.909504 0.848182 Al\n0.090496 0.712341 0.651818 Al\n0.416344 0.287723 0.348339 Al\n0.712277 0.583656 0.151661 Al\n0.583656 0.712277 0.651661 Al\n0.287723 0.416344 0.848339 Al\n0.946020 0.053980 0.250000 Se\n0.053980 0.946020 0.750000 Se\n0.429671 0.570329 0.250000 Se\n0.570329 0.429671 0.750000 Se\n0.736998 0.862618 0.050119 Se\n0.137382 0.263002 0.449881 Se\n0.263002 0.137382 0.949881 Se\n0.862618 0.736998 0.550119 Se\n0.429603 0.054150 0.250139 Se\n0.945850 0.570397 0.249861 Se\n0.570397 0.945850 0.749861 Se\n0.054150 0.429603 0.750139 Se\n0.636361 0.260704 0.453630 Se\n0.739296 0.363639 0.046370 Se\n0.363639 0.739296 0.546370 Se\n0.260704 0.636361 0.953630 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"Al",
"Se"
],
"chemical_system": "Al-Na-Se",
"density": 3.3554791756951485,
"density_atomic": 0.038880255507233036,
"volume": 823.0398587284727,
"volume_molar": 15.488943376104304,
"formula_full": "Na8 Al8 Se16",
"formula_reduced": "NaAlSe2",
"formula_anonymous": "ABC2",
"energy": -136.99627245,
"energy_per_atom": -4.2811335140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.44427245,
"band_gap": 2.8666,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.291000Z",
"spacegroup": 15
}
]
}