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{
"id": "mp-1095079",
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{
"id": "mp-7895",
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"structure_string": "Rb2 O2\n1.0\n-2.133849 3.034151 3.597822\n2.133849 -3.034151 3.597822\n2.133849 3.034151 -3.597822\nRb O\n2 2\ndirect\n0.258792 0.258792 0.000000 Rb\n0.741208 0.741208 0.000000 Rb\n0.625840 0.000000 0.625840 O\n0.374160 0.000000 0.374160 O\n",
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{
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"structure_string": "In4 H96 C24 Br24 N12\n1.0\n9.012571 -14.823286 0.000000\n9.012571 14.823286 0.000000\n-15.367798 0.000000 8.049040\nIn H C Br N\n4 96 24 24 12\ndirect\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.326053 0.095269 0.563013 H\n0.943586 0.115568 0.476755 H\n0.548958 0.615191 0.326221 H\n0.239483 0.648686 0.017869 H\n0.673101 0.959744 0.877194 H\n0.402105 0.690242 0.569587 H\n0.482116 0.668074 0.542504 H\n0.935660 0.756920 0.716648 H\n0.587532 0.980996 0.801483 H\n0.716648 0.935660 0.756920 H\n0.648686 0.017869 0.239483 H\n0.523245 0.056414 0.884432 H\n0.309758 0.430413 0.597895 H\n0.945840 0.031405 0.554014 H\n0.017869 0.239483 0.648686 H\n0.673779 0.451042 0.384809 H\n0.625203 0.944125 0.679592 H\n0.031405 0.554014 0.945840 H\n0.200103 0.069524 0.448265 H\n0.884432 0.523245 0.056414 H\n0.615191 0.326221 0.548958 H\n0.954592 0.800822 0.133368 H\n0.055875 0.320408 0.374797 H\n0.930476 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Br\n0.194290 0.783263 0.805520 Br\n0.263776 0.173826 0.111373 Br\n0.423036 0.598547 0.057553 Br\n0.805520 0.194290 0.783263 Br\n0.057553 0.423036 0.598547 Br\n0.598547 0.057553 0.423036 Br\n0.111373 0.263776 0.173826 Br\n0.805710 0.216737 0.194480 Br\n0.194480 0.805710 0.216737 Br\n0.888627 0.736224 0.826174 Br\n0.736224 0.826174 0.888627 Br\n0.783263 0.805520 0.194290 Br\n0.942447 0.576964 0.401453 Br\n0.637455 0.276821 0.685450 Br\n0.362545 0.723179 0.314550 Br\n0.685450 0.637455 0.276821 Br\n0.401453 0.942447 0.576964 Br\n0.216737 0.194480 0.805710 Br\n0.723179 0.314550 0.362545 Br\n0.826174 0.888627 0.736224 Br\n0.276821 0.685450 0.637455 Br\n0.711434 0.626347 0.906204 N\n0.512949 0.148975 0.004219 N\n0.906204 0.711434 0.626347 N\n0.851025 0.995781 0.487051 N\n0.487051 0.851025 0.995781 N\n0.995781 0.487051 0.851025 N\n0.373653 0.093796 0.288566 N\n0.626347 0.906204 0.711434 N\n0.288566 0.373653 0.093796 N\n0.093796 0.288566 0.373653 N\n0.004219 0.512949 0.148975 N\n0.148975 0.004219 0.512949 N\n",
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"formula_full": "In4 H96 C24 Br24 N12",
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},
{
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Ta\n0.590468 0.982876 0.957954 Ta\n0.975078 0.517124 0.107592 Ta\n0.107592 0.975078 0.517124 Ta\n0.392408 0.909532 0.867486 Ta\n0.982876 0.524922 0.392408 Ta\n0.590468 0.107592 0.632514 Ta\n0.517124 0.909532 0.542046 Ta\n0.524922 0.392408 0.982876 Ta\n0.632514 0.590468 0.107592 Ta\n0.909532 0.542046 0.517124 Ta\n0.975078 0.957954 0.867485 Ta\n0.867485 0.975078 0.957954 Ta\n0.392408 0.982876 0.524922 Ta\n0.632514 0.542046 0.524922 Ta\n0.107592 0.632514 0.590468 Ta\n0.524922 0.632514 0.542046 Ta\n0.542046 0.517124 0.909532 Ta\n0.542046 0.524922 0.632514 Ta\n0.517124 0.107592 0.975078 Ta\n0.909532 0.867486 0.392408 Ta\n0.957954 0.590468 0.982876 Ta\n0.078669 0.204720 0.184387 Cl\n0.204720 0.520334 0.126051 Cl\n0.894283 0.078669 0.373949 Cl\n0.373949 0.894283 0.078669 Cl\n0.184387 0.605717 0.979666 Cl\n0.979666 0.184387 0.605717 Cl\n0.520334 0.126051 0.204720 Cl\n0.894283 0.315613 0.520334 Cl\n0.373949 0.979666 0.295280 Cl\n0.605717 0.126051 0.421331 Cl\n0.315613 0.520334 0.894283 Cl\n0.295280 0.373949 0.979666 Cl\n0.126051 0.421331 0.605717 Cl\n0.184387 0.078669 0.204720 Cl\n0.204720 0.184387 0.078669 Cl\n0.520334 0.894283 0.315613 Cl\n0.295280 0.421331 0.315613 Cl\n0.979666 0.295280 0.373949 Cl\n0.315613 0.295280 0.421331 Cl\n0.421331 0.605717 0.126051 Cl\n0.421331 0.315613 0.295280 Cl\n0.605717 0.979666 0.184387 Cl\n0.126051 0.204720 0.520334 Cl\n0.078669 0.373949 0.894283 Cl\n0.921331 0.795280 0.815613 Cl\n0.795280 0.479666 0.873949 Cl\n0.105717 0.921331 0.626051 Cl\n0.626051 0.105717 0.921331 Cl\n0.815613 0.394283 0.020334 Cl\n0.020334 0.815613 0.394283 Cl\n0.479666 0.873949 0.795280 Cl\n0.105717 0.684387 0.479666 Cl\n0.626051 0.020334 0.704720 Cl\n0.394283 0.873949 0.578669 Cl\n0.684387 0.479666 0.105717 Cl\n0.704720 0.626051 0.020334 Cl\n0.873949 0.578669 0.394283 Cl\n0.815613 0.921331 0.795280 Cl\n0.795280 0.815613 0.921331 Cl\n0.479666 0.105717 0.684387 Cl\n0.704720 0.578669 0.684387 Cl\n0.020334 0.704720 0.626051 Cl\n0.684387 0.704720 0.578669 Cl\n0.578669 0.394283 0.873949 Cl\n0.578669 0.684387 0.704720 Cl\n0.394283 0.020334 0.815613 Cl\n0.873949 0.795280 0.479666 Cl\n0.921331 0.626051 0.105717 Cl\n0.895453 0.127027 0.985362 Cl\n0.127027 0.641666 0.231574 Cl\n0.910092 0.895453 0.268426 Cl\n0.268426 0.910092 0.895453 Cl\n0.985362 0.589908 0.858334 Cl\n0.858334 0.985362 0.589908 Cl\n0.641666 0.231574 0.127027 Cl\n0.910092 0.514638 0.641666 Cl\n0.268426 0.858334 0.372973 Cl\n0.589908 0.231574 0.604547 Cl\n0.514638 0.641666 0.910092 Cl\n0.372973 0.268426 0.858334 Cl\n0.231574 0.604547 0.589908 Cl\n0.985362 0.895453 0.127027 Cl\n0.127027 0.985362 0.895453 Cl\n0.641666 0.910092 0.514638 Cl\n0.372973 0.604547 0.514638 Cl\n0.858334 0.372973 0.268426 Cl\n0.514638 0.372973 0.604547 Cl\n0.604547 0.589908 0.231574 Cl\n0.604547 0.514638 0.372973 Cl\n0.589908 0.858334 0.985362 Cl\n0.231574 0.127027 0.641666 Cl\n0.895453 0.268426 0.910092 Cl\n0.104547 0.872973 0.014638 Cl\n0.872973 0.358334 0.768426 Cl\n0.089908 0.104547 0.731574 Cl\n0.731574 0.089908 0.104547 Cl\n0.014638 0.410092 0.141666 Cl\n0.141666 0.014638 0.410092 Cl\n0.358334 0.768426 0.872973 Cl\n0.089908 0.485362 0.358334 Cl\n0.731574 0.141666 0.627027 Cl\n0.410092 0.768426 0.395453 Cl\n0.485362 0.358334 0.089908 Cl\n0.627027 0.731574 0.141666 Cl\n0.768426 0.395453 0.410092 Cl\n0.014638 0.104547 0.872973 Cl\n0.872973 0.014638 0.104547 Cl\n0.358334 0.089908 0.485362 Cl\n0.627027 0.395453 0.485362 Cl\n0.141666 0.627027 0.731574 Cl\n0.485362 0.627027 0.395453 Cl\n0.395453 0.410092 0.768426 Cl\n0.395453 0.485362 0.627027 Cl\n0.410092 0.141666 0.014638 Cl\n0.768426 0.872973 0.358334 Cl\n0.104547 0.731574 0.089908 Cl\n0.250000 0.800900 0.699100 Cl\n0.800900 0.601800 0.550900 Cl\n0.550900 0.250000 0.949100 Cl\n0.949100 0.550900 0.250000 Cl\n0.699100 0.949100 0.898200 Cl\n0.898200 0.699100 0.949100 Cl\n0.601800 0.550900 0.800900 Cl\n0.550900 0.800900 0.601800 Cl\n0.949100 0.898200 0.699100 Cl\n0.699100 0.250000 0.800900 Cl\n0.800900 0.699100 0.250000 Cl\n0.250000 0.949100 0.550900 Cl\n0.750000 0.199100 0.300900 Cl\n0.199100 0.398200 0.449100 Cl\n0.449100 0.750000 0.050900 Cl\n0.050900 0.449100 0.750000 Cl\n0.300900 0.050900 0.101800 Cl\n0.101800 0.300900 0.050900 Cl\n0.398200 0.449100 0.199100 Cl\n0.449100 0.199100 0.398200 Cl\n0.050900 0.101800 0.300900 Cl\n0.300900 0.750000 0.199100 Cl\n0.199100 0.300900 0.750000 Cl\n0.750000 0.050900 0.449100 Cl\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Ta",
"Cl"
],
"chemical_system": "Cl-Ta",
"density": 4.802510519130299,
"density_atomic": 0.03754905318091873,
"volume": 4474.14743563687,
"volume_molar": 16.03806287999897,
"formula_full": "Ta48 Cl120",
"formula_reduced": "Ta2Cl5",
"formula_anonymous": "A2B5",
"energy": -1080.5698149,
"energy_per_atom": -6.431963183928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1006.8898149,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0224991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.020000Z",
"spacegroup": 230
},
{
"id": "mp-1224187",
"created_at": "2022-09-04T14:48:30.210572Z",
"structure_string": "In2 Cu2 Te2 Se2\n1.0\n-3.042341 3.057973 6.105212\n3.042341 -3.057973 6.105212\n3.042341 3.057973 -6.105212\nIn Cu Te Se\n2 2 2 2\ndirect\n0.383101 0.133101 0.250000 In\n0.116899 0.366899 0.750000 In\n0.884140 0.634140 0.250000 Cu\n0.615860 0.865860 0.750000 Cu\n0.535503 0.250000 0.785503 Te\n0.964497 0.750000 0.714497 Te\n0.250000 0.529840 0.279840 Se\n0.750000 0.970160 0.220160 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"In",
"Cu",
"Te",
"Se"
],
"chemical_system": "Cu-In-Se-Te",
"density": 5.626674679557064,
"density_atomic": 0.03521175810573551,
"volume": 227.19683510199138,
"volume_molar": 17.102641515133765,
"formula_full": "In2 Cu2 Te2 Se2",
"formula_reduced": "InCuTeSe",
"formula_anonymous": "ABCD",
"energy": -31.44300856,
"energy_per_atom": -3.93037607,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.65500856,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.761000Z",
"spacegroup": 24
},
{
"id": "mp-758044",
"created_at": "2022-09-04T14:48:24.304162Z",
"structure_string": "Li5 Ti8 O16\n1.0\n5.320749 0.000000 0.000000\n-2.472620 7.250960 0.000000\n-2.138401 -1.251866 7.474692\nLi Ti O\n5 8 16\ndirect\n0.460471 0.331480 0.459296 Li\n0.547170 0.178916 0.041689 Li\n0.020892 0.659616 0.042513 Li\n0.474036 0.824785 0.948109 Li\n0.966731 0.831649 0.458216 Li\n0.019905 0.058158 0.179046 Ti\n0.523707 0.058063 0.679593 Ti\n0.469755 0.442528 0.808165 Ti\n0.011539 0.550522 0.680218 Ti\n0.996372 0.443527 0.331702 Ti\n0.505685 0.553558 0.182881 Ti\n0.502253 0.944478 0.330421 Ti\n0.978715 0.946281 0.807229 Ti\n0.285180 0.174389 0.805987 O\n0.267271 0.051864 0.426048 O\n0.763817 0.050347 0.932192 O\n0.768576 0.175130 0.291554 O\n0.237197 0.440894 0.567350 O\n0.269172 0.560801 0.933814 O\n0.715607 0.325438 0.691695 O\n0.234427 0.323704 0.208875 O\n0.776696 0.676452 0.808584 O\n0.264430 0.675417 0.292914 O\n0.764618 0.555314 0.427521 O\n0.721539 0.449507 0.075498 O\n0.225384 0.824519 0.699254 O\n0.236949 0.946255 0.069924 O\n0.744075 0.943443 0.566117 O\n0.729730 0.824513 0.200145 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.878911194911388,
"density_atomic": 0.10056258175638655,
"volume": 288.37764000781794,
"volume_molar": 5.988450828150644,
"formula_full": "Li5 Ti8 O16",
"formula_reduced": "Li5Ti8O16",
"formula_anonymous": "A5B8C16",
"energy": -243.27472910000003,
"energy_per_atom": -8.388783762068966,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -232.2827291,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0044333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:29.644000Z",
"spacegroup": 1
}
]
}