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{
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{
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},
{
"id": "mp-883520",
"created_at": "2022-09-04T14:47:28.246884Z",
"structure_string": "V8 P6 O24\n1.0\n-3.366682 3.366682 9.626660\n3.366682 -3.366682 9.626660\n3.366682 3.366682 -9.626660\nV P O\n8 6 24\ndirect\n0.124740 0.125000 0.499740 V\n0.227302 0.227302 0.000000 V\n0.522698 0.022698 0.500000 V\n0.772698 0.772698 0.000000 V\n0.375000 0.875260 0.000260 V\n0.625260 0.625000 0.500260 V\n0.977302 0.477302 0.500000 V\n0.875000 0.374740 0.999740 V\n0.526496 0.125000 0.901496 P\n0.000000 0.000000 0.000000 P\n0.223504 0.625000 0.098504 P\n0.875000 0.776496 0.401496 P\n0.750000 0.250000 0.500000 P\n0.375000 0.473504 0.598504 P\n0.850214 0.102811 0.369316 O\n0.319250 0.108186 0.800989 O\n0.442804 0.141814 0.711064 O\n0.016504 0.147189 0.247403 O\n0.631938 0.919192 0.840762 O\n0.852811 0.100214 0.869316 O\n0.519101 0.149786 0.252597 O\n0.230899 0.983496 0.130684 O\n0.078430 0.791176 0.159238 O\n0.899786 0.769101 0.752597 O\n0.430750 0.731739 0.288936 O\n0.080808 0.921570 0.712746 O\n0.669192 0.881938 0.340762 O\n0.307196 0.518261 0.199011 O\n0.733496 0.480899 0.630684 O\n0.118062 0.458824 0.787254 O\n0.891814 0.692804 0.211064 O\n0.858186 0.569250 0.300989 O\n0.481739 0.680750 0.788936 O\n0.268261 0.557196 0.699011 O\n0.671570 0.330808 0.212746 O\n0.208824 0.368062 0.287254 O\n0.541176 0.328430 0.659238 O\n0.897189 0.266504 0.747403 O\n",
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{
"id": "mp-18000",
"created_at": "2022-09-04T14:47:28.159306Z",
"structure_string": "Ba6 V4 S8 O6\n1.0\n0.011371 0.008018 6.071501\n5.166649 8.946353 0.021309\n-5.139877 8.930897 0.002155\nBa V S O\n6 4 8 6\ndirect\n0.171243 0.931689 0.690710 Ba\n0.671547 0.309199 0.622895 Ba\n0.671123 0.621973 0.068222 Ba\n0.171679 0.377632 0.931889 Ba\n0.171692 0.691115 0.377095 Ba\n0.671203 0.068551 0.309155 Ba\n0.807606 0.666607 0.666697 V\n0.439594 0.000329 0.999867 V\n0.307583 0.333494 0.333252 V\n0.939747 0.999850 0.999965 V\n0.940371 0.333189 0.333399 S\n0.440390 0.666808 0.666644 S\n0.188772 0.788927 0.036077 S\n0.688443 0.963866 0.825720 S\n0.691655 0.211082 0.963839 S\n0.191600 0.036045 0.174459 S\n0.193228 0.173943 0.790134 S\n0.686527 0.826150 0.209746 S\n0.408138 0.376032 0.159195 O\n0.907839 0.840276 0.535114 O\n0.908530 0.535312 0.624303 O\n0.407745 0.464382 0.375968 O\n0.408293 0.159500 0.464831 O\n0.908072 0.624048 0.840823 O\n",
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"updated_at": "2021-11-28T01:38:10.282000Z",
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{
"id": "mp-1217355",
"created_at": "2022-09-04T14:47:28.195757Z",
"structure_string": "Th2 Zr1 U1 O8\n1.0\n3.858832 0.000000 0.000000\n0.000000 3.858832 0.000000\n0.000000 0.000000 10.936827\nTh Zr U O\n2 1 1 8\ndirect\n0.000000 0.000000 0.496499 Th\n0.500000 0.500000 0.758610 Th\n0.000000 0.000000 0.003371 Zr\n0.500000 0.500000 0.239980 U\n0.000000 0.500000 0.627373 O\n0.500000 0.000000 0.888712 O\n0.000000 0.500000 0.119339 O\n0.500000 0.000000 0.365345 O\n0.000000 0.500000 0.888712 O\n0.500000 0.000000 0.119339 O\n0.000000 0.500000 0.365345 O\n0.500000 0.000000 0.627373 O\n",
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"formula_full": "Th2 Zr1 U1 O8",
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{
"id": "mp-27409",
"created_at": "2022-09-04T14:47:28.196452Z",
"structure_string": "Rb2 Ni2 Br6\n1.0\n3.720917 -6.444817 0.000000\n3.720917 6.444817 0.000000\n0.000000 0.000000 6.281233\nRb Ni Br\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.750000 Rb\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.686341 0.843170 0.250000 Br\n0.843170 0.156830 0.750000 Br\n0.156830 0.843170 0.250000 Br\n0.313659 0.156830 0.750000 Br\n0.843170 0.686341 0.750000 Br\n0.156830 0.313659 0.250000 Br\n",
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{
"id": "mp-1218355",
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"structure_string": "Sr2 Ca2 Mn2 Ga2 O10\n1.0\n-0.001086 0.001133 5.455688\n0.021015 5.672978 0.001182\n-7.732301 2.807261 2.730061\nSr Ca Mn Ga O\n2 2 2 2 10\ndirect\n0.111630 0.592484 0.771150 Sr\n0.882972 0.407155 0.228876 Sr\n0.381077 0.866907 0.212936 Ca\n0.593814 0.133329 0.787211 Ca\n0.502544 0.500267 0.999759 Mn\n0.002250 0.999535 0.999716 Mn\n0.713210 0.820616 0.499496 Ga\n0.212583 0.179546 0.500540 Ga\n0.740089 0.229605 0.019036 O\n0.753436 0.762540 0.980714 O\n0.262172 0.763946 0.979599 O\n0.247642 0.243572 0.020554 O\n0.856523 0.111301 0.520562 O\n0.377045 0.888668 0.479653 O\n0.662228 0.569712 0.708176 O\n0.370780 0.430235 0.291962 O\n0.907282 0.808354 0.286415 O\n0.192723 0.192227 0.713645 O\n",
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{
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{
"id": "mp-1102914",
"created_at": "2022-09-04T14:47:28.234359Z",
"structure_string": "Ba2 Eu3 Si7\n1.0\n4.662395 -8.075506 0.000000\n4.662395 8.075506 0.000000\n0.000000 0.000000 4.133425\nBa Eu Si\n2 3 7\ndirect\n0.333333 0.666667 0.000000 Ba\n0.666667 0.333333 0.000000 Ba\n0.000000 0.748380 0.500000 Eu\n0.251620 0.251620 0.500000 Eu\n0.748380 0.000000 0.500000 Eu\n0.000000 0.000000 0.000000 Si\n0.000000 0.257890 0.000000 Si\n0.742110 0.742110 0.000000 Si\n0.257890 0.000000 0.000000 Si\n0.000000 0.399676 0.500000 Si\n0.600324 0.600324 0.500000 Si\n0.399676 0.000000 0.500000 Si\n",
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"formula_full": "Ba2 Eu3 Si7",
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{
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"structure_string": "Rb2 Li1 Ru1 Cl6\n1.0\n3.556626 -6.160257 0.000000\n3.556626 6.160257 0.000000\n0.000000 0.000000 6.053254\nRb Li Ru Cl\n2 1 1 6\ndirect\n0.333333 0.666667 0.246756 Rb\n0.666667 0.333333 0.753244 Rb\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Ru\n0.842522 0.157478 0.269010 Cl\n0.157478 0.842522 0.730990 Cl\n0.842522 0.685043 0.269010 Cl\n0.157478 0.314957 0.730990 Cl\n0.314957 0.157478 0.269010 Cl\n0.685043 0.842522 0.730990 Cl\n",
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"structure_string": "Sm6 Al4 Ni12 H18\n1.0\n-4.663484 4.663484 4.663484\n4.663484 -4.663484 4.663484\n4.663484 4.663484 -4.663484\nSm Al Ni H\n6 4 12 18\ndirect\n0.728671 0.728671 0.000000 Sm\n0.271329 0.000000 0.271329 Sm\n0.000000 0.271329 0.271329 Sm\n0.271329 0.271329 0.000000 Sm\n0.728671 0.000000 0.728671 Sm\n0.000000 0.728671 0.728671 Sm\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.338003 0.338003 0.676007 Ni\n0.661997 0.000000 0.338003 Ni\n0.000000 0.661997 0.338003 Ni\n0.661997 0.338003 0.000000 Ni\n0.338003 0.676007 0.338003 Ni\n0.000000 0.338003 0.661997 Ni\n0.338003 0.661997 0.000000 Ni\n0.338003 0.000000 0.661997 Ni\n0.676007 0.338003 0.338003 Ni\n0.661997 0.661997 0.323993 Ni\n0.661997 0.323993 0.661997 Ni\n0.323993 0.661997 0.661997 Ni\n0.000000 0.000000 0.728625 H\n0.000000 0.728625 0.000000 H\n0.728625 0.000000 0.000000 H\n0.271375 0.271375 0.271375 H\n0.000000 0.000000 0.271375 H\n0.000000 0.271375 0.000000 H\n0.271375 0.000000 0.000000 H\n0.728625 0.728625 0.728625 H\n0.500000 0.750000 0.250000 H\n0.250000 0.750000 0.500000 H\n0.250000 0.500000 0.750000 H\n0.500000 0.250000 0.750000 H\n0.750000 0.500000 0.250000 H\n0.750000 0.250000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sm",
"Al",
"Ni",
"H"
],
"chemical_system": "Al-H-Ni-Sm",
"density": 7.091586070338159,
"density_atomic": 0.09859809561160214,
"volume": 405.6873487452344,
"volume_molar": 6.107765796737527,
"formula_full": "Sm6 Al4 Ni12 H18",
"formula_reduced": "Sm3Al2(Ni2H3)3",
"formula_anonymous": "A2B3C6D9",
"energy": -191.05782846,
"energy_per_atom": -4.7764457115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.83582846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0222457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.046000Z",
"spacegroup": 229
},
{
"id": "mp-972777",
"created_at": "2022-09-04T14:47:29.975582Z",
"structure_string": "Si2 Os1 Ru1\n1.0\n0.000000 2.951180 2.951180\n2.951180 0.000000 2.951180\n2.951180 2.951180 0.000000\nSi Os Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Si\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Os",
"Ru"
],
"chemical_system": "Os-Ru-Si",
"density": 11.224075227693337,
"density_atomic": 0.07781134073963814,
"volume": 51.406388348766065,
"volume_molar": 7.73941266498733,
"formula_full": "Si2 Os1 Ru1",
"formula_reduced": "Si2OsRu",
"formula_anonymous": "ABC2",
"energy": -33.35920178,
"energy_per_atom": -8.339800445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.35920178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.620000Z",
"spacegroup": 225
}
]
}