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{
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"results": [
{
"id": "mp-569984",
"created_at": "2022-09-04T14:45:04.686162Z",
"structure_string": "Cs12 Au8 Br44\n1.0\n16.918698 0.000000 0.000000\n0.000000 7.888971 0.000000\n0.000000 1.291074 19.181014\nCs Au Br\n12 8 44\ndirect\n0.631558 0.253413 0.076158 Cs\n0.868442 0.253413 0.576158 Cs\n0.024367 0.765239 0.900907 Cs\n0.475633 0.765239 0.400907 Cs\n0.524367 0.234761 0.599093 Cs\n0.776114 0.742300 0.326236 Cs\n0.723886 0.742300 0.826236 Cs\n0.131558 0.746587 0.423842 Cs\n0.975633 0.234761 0.099093 Cs\n0.276114 0.257700 0.173764 Cs\n0.368442 0.746587 0.923842 Cs\n0.223886 0.257700 0.673764 Cs\n0.311482 0.263605 0.434921 Au\n0.497770 0.243526 0.830949 Au\n0.997770 0.756474 0.669051 Au\n0.502230 0.756474 0.169051 Au\n0.002230 0.243526 0.330949 Au\n0.688518 0.736395 0.565079 Au\n0.811482 0.736395 0.065079 Au\n0.188518 0.263605 0.934921 Au\n0.202267 0.614374 0.789701 Br\n0.167303 0.260345 0.459187 Br\n0.832197 0.071084 0.925498 Br\n0.563036 0.022653 0.909224 Br\n0.795691 0.967315 0.145436 Br\n0.063036 0.977347 0.590776 Br\n0.947881 0.467966 0.402236 Br\n0.544166 0.737745 0.588002 Br\n0.936964 0.022653 0.409224 Br\n0.171246 0.496899 0.014204 Br\n0.442218 0.019553 0.761379 Br\n0.731349 0.230124 0.317556 Br\n0.942218 0.980447 0.738621 Br\n0.702267 0.385626 0.710299 Br\n0.955834 0.737745 0.088002 Br\n0.768651 0.230124 0.817556 Br\n0.057782 0.019553 0.261379 Br\n0.432133 0.462258 0.752433 Br\n0.704309 0.967315 0.645436 Br\n0.932133 0.537742 0.747567 Br\n0.667803 0.071084 0.425498 Br\n0.328754 0.496899 0.514204 Br\n0.295691 0.032685 0.354564 Br\n0.828754 0.503101 0.985796 Br\n0.231349 0.769876 0.182444 Br\n0.552119 0.467966 0.902236 Br\n0.667303 0.739655 0.040813 Br\n0.671246 0.503101 0.485796 Br\n0.557782 0.980447 0.238621 Br\n0.332197 0.928916 0.574502 Br\n0.204309 0.032685 0.854564 Br\n0.297733 0.614374 0.289701 Br\n0.797733 0.385626 0.210299 Br\n0.044166 0.262255 0.911998 Br\n0.832697 0.739655 0.540813 Br\n0.052119 0.532034 0.597764 Br\n0.268651 0.769876 0.682444 Br\n0.436964 0.977347 0.090776 Br\n0.455834 0.262255 0.411998 Br\n0.447881 0.532034 0.097764 Br\n0.167803 0.928916 0.074502 Br\n0.332697 0.260345 0.959187 Br\n0.067867 0.462258 0.252433 Br\n0.567867 0.537742 0.247567 Br\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Cs",
"Au",
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],
"chemical_system": "Au-Br-Cs",
"density": 4.336914902603061,
"density_atomic": 0.024998912345688056,
"volume": 2560.1113806472886,
"volume_molar": 24.089611086774863,
"formula_full": "Cs12 Au8 Br44",
"formula_reduced": "Cs3Au2Br11",
"formula_anonymous": "A2B3C11",
"energy": -185.85597814,
"energy_per_atom": -2.9039996584375,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -162.35997814,
"band_gap": 1.0834,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1099289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.347000Z",
"spacegroup": 14
},
{
"id": "mp-1228012",
"created_at": "2022-09-04T14:45:20.646205Z",
"structure_string": "Bi38 S54 Br6\n1.0\n8.790574 -13.519950 0.000000\n8.790574 13.519950 0.000000\n-12.003184 0.000000 10.769717\nBi S Br\n38 54 6\ndirect\n0.369419 0.884146 0.494292 Bi\n0.704434 0.221545 0.830716 Bi\n0.039554 0.556346 0.164865 Bi\n0.221545 0.830716 0.704434 Bi\n0.556346 0.164865 0.039554 Bi\n0.884146 0.494292 0.369419 Bi\n0.164865 0.039554 0.556346 Bi\n0.494292 0.369419 0.884146 Bi\n0.830716 0.704434 0.221545 Bi\n0.968135 0.452497 0.842261 Bi\n0.297652 0.781826 0.173182 Bi\n0.631386 0.113746 0.505053 Bi\n0.113746 0.505053 0.631386 Bi\n0.452497 0.842261 0.968135 Bi\n0.781826 0.173182 0.297652 Bi\n0.173182 0.297652 0.781826 Bi\n0.505053 0.631386 0.113746 Bi\n0.842261 0.968135 0.452497 Bi\n0.154523 0.154523 0.154523 Bi\n0.649393 0.649393 0.649393 Bi\n0.694038 0.937473 0.642529 Bi\n0.356885 0.591396 0.300484 Bi\n0.015397 0.261714 0.966789 Bi\n0.591396 0.300484 0.356885 Bi\n0.261714 0.966789 0.015397 Bi\n0.937473 0.642529 0.694038 Bi\n0.966789 0.015397 0.261714 Bi\n0.642529 0.694038 0.937473 Bi\n0.300484 0.356885 0.591396 Bi\n0.973964 0.739623 0.030543 Bi\n0.646621 0.401028 0.695528 Bi\n0.320805 0.076649 0.371409 Bi\n0.076649 0.371409 0.320805 Bi\n0.739623 0.030543 0.973964 Bi\n0.401028 0.695528 0.646621 Bi\n0.695528 0.646621 0.401028 Bi\n0.371409 0.320805 0.076649 Bi\n0.030543 0.973964 0.739623 Bi\n0.239365 0.636229 0.374246 S\n0.572491 0.973172 0.708610 S\n0.905670 0.307417 0.043512 S\n0.973172 0.708610 0.572491 S\n0.307417 0.043512 0.905670 S\n0.636229 0.374246 0.239365 S\n0.043512 0.905670 0.307417 S\n0.374246 0.239365 0.636229 S\n0.708610 0.572491 0.973172 S\n0.093891 0.697007 0.959188 S\n0.431250 0.030455 0.294516 S\n0.765426 0.363431 0.627815 S\n0.363431 0.627815 0.765426 S\n0.697007 0.959188 0.093891 S\n0.030455 0.294516 0.431250 S\n0.294516 0.431250 0.030455 S\n0.627815 0.765426 0.363431 S\n0.959188 0.093891 0.697007 S\n0.145801 0.533309 0.080871 S\n0.476315 0.863999 0.410471 S\n0.810572 0.198750 0.746188 S\n0.198750 0.746188 0.810572 S\n0.533309 0.080871 0.145801 S\n0.863999 0.410471 0.476315 S\n0.410471 0.476315 0.863999 S\n0.746188 0.810572 0.198750 S\n0.080871 0.145801 0.533309 S\n0.191037 0.804485 0.256513 S\n0.525145 0.136410 0.589641 S\n0.859926 0.471307 0.924786 S\n0.136410 0.589641 0.525145 S\n0.471307 0.924786 0.859926 S\n0.804485 0.256513 0.191037 S\n0.924786 0.859926 0.471307 S\n0.256513 0.191037 0.804485 S\n0.589641 0.525145 0.136410 S\n0.516106 0.704810 0.539442 S\n0.851484 0.035777 0.872120 S\n0.180902 0.361371 0.201943 S\n0.035777 0.872120 0.851484 S\n0.361371 0.201943 0.180902 S\n0.704810 0.539442 0.516106 S\n0.201943 0.180902 0.361371 S\n0.539442 0.516106 0.704810 S\n0.872120 0.851484 0.035777 S\n0.814980 0.634112 0.793070 S\n0.155546 0.968390 0.133229 S\n0.488054 0.303644 0.467176 S\n0.303644 0.467176 0.488054 S\n0.634112 0.793070 0.814980 S\n0.968390 0.133229 0.155546 S\n0.133229 0.155546 0.968390 S\n0.467176 0.488054 0.303644 S\n0.793070 0.814980 0.634112 S\n0.252136 0.584995 0.918766 Br\n0.584995 0.918766 0.252136 Br\n0.918766 0.252136 0.584995 Br\n0.086813 0.753363 0.420219 Br\n0.420219 0.086813 0.753363 Br\n0.753363 0.420219 0.086813 Br\n",
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"elements": [
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"S",
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],
"chemical_system": "Bi-Br-S",
"density": 6.585400519777913,
"density_atomic": 0.03828242752478361,
"volume": 2559.9212572545434,
"volume_molar": 15.730822597656156,
"formula_full": "Bi38 S54 Br6",
"formula_reduced": "Bi19(S9Br)3",
"formula_anonymous": "A3B19C27",
"energy": -447.4466746999999,
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"updated_at": "2021-11-28T01:37:02.431000Z",
"spacegroup": 146
},
{
"id": "mp-1204696",
"created_at": "2022-09-04T14:41:09.571865Z",
"structure_string": "Al24 P24 H64 C16 N8 O104\n1.0\n0.000000 -10.506482 0.000000\n-13.936903 0.000000 0.000000\n0.000000 0.000000 -17.480327\nAl P H C N O\n24 24 64 16 8 104\ndirect\n0.628202 0.441998 0.892089 Al\n0.871798 0.941998 0.107911 Al\n0.128202 0.558002 0.607911 Al\n0.371798 0.058002 0.392089 Al\n0.371798 0.558002 0.107911 Al\n0.128202 0.058002 0.892089 Al\n0.871798 0.441998 0.392089 Al\n0.628202 0.941998 0.607911 Al\n0.668381 0.520102 0.695788 Al\n0.831619 0.020102 0.304212 Al\n0.168381 0.479898 0.804212 Al\n0.331619 0.979898 0.195788 Al\n0.331619 0.479898 0.304212 Al\n0.168381 0.979898 0.695788 Al\n0.831619 0.520102 0.195788 Al\n0.668381 0.020102 0.804212 Al\n0.871040 0.760335 0.803145 Al\n0.628960 0.260335 0.196855 Al\n0.371040 0.239665 0.696855 Al\n0.128960 0.739665 0.303145 Al\n0.128960 0.239665 0.196855 Al\n0.371040 0.739665 0.803145 Al\n0.628960 0.760335 0.303145 Al\n0.871040 0.260335 0.696855 Al\n0.869822 0.933462 0.919504 P\n0.630178 0.433462 0.080496 P\n0.369822 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"volume_molar": 6.422628638414905,
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"formula_reduced": "Al3P3H8C2NO13",
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},
{
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{
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Zn\n0.968782 0.084356 0.319963 Zn\n0.474214 0.248766 0.191933 Zn\n0.525786 0.751234 0.691933 Zn\n0.474214 0.251234 0.691933 Zn\n0.525786 0.748766 0.191933 Zn\n0.956982 0.745816 0.813534 Zn\n0.043018 0.254184 0.313534 Zn\n0.956982 0.754184 0.313534 Zn\n0.043018 0.245816 0.813534 Zn\n0.599505 0.525196 0.942427 P\n0.400495 0.474804 0.442427 P\n0.599505 0.974804 0.442427 P\n0.400495 0.025196 0.942427 P\n0.897559 0.520579 0.564488 P\n0.102441 0.479421 0.064488 P\n0.897559 0.979421 0.064488 P\n0.102441 0.020579 0.564488 P\n0.595543 0.644740 0.452434 P\n0.404457 0.355260 0.952434 P\n0.595543 0.855260 0.952434 P\n0.404457 0.144740 0.452434 P\n0.891902 0.643370 0.071912 P\n0.108098 0.356629 0.571912 P\n0.891902 0.856630 0.571912 P\n0.108098 0.143371 0.071912 P\n0.609151 0.312265 0.447311 P\n0.390849 0.687735 0.947311 P\n0.609151 0.187735 0.947311 P\n0.390849 0.812265 0.447311 P\n0.906704 0.308900 0.068267 P\n0.093296 0.691100 0.568267 P\n0.906704 0.191100 0.568267 P\n0.093296 0.808900 0.068267 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"formula_full": "Ca12 Zn24 P24 O120",
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},
{
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"elements": [
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{
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{
"id": "mp-1204723",
"created_at": "2022-09-04T14:46:26.164351Z",
"structure_string": "Er22 Cd90\n1.0\n0.000000 10.853179 10.853179\n10.853179 0.000000 10.853179\n10.853179 10.853179 0.000000\nEr Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Er\n0.013822 0.333985 0.638371 Er\n0.013822 0.013822 0.638371 Er\n0.333985 0.013822 0.638371 Er\n0.013822 0.638371 0.333985 Er\n0.333985 0.638371 0.013822 Er\n0.013822 0.638371 0.013822 Er\n0.638371 0.013822 0.013822 Er\n0.638371 0.333985 0.013822 Er\n0.638371 0.013822 0.333985 Er\n0.333985 0.013822 0.013822 Er\n0.013822 0.013822 0.333985 Er\n0.013822 0.333985 0.013822 Er\n0.250000 0.250000 0.250000 Er\n0.406258 0.406258 0.781227 Er\n0.406258 0.781227 0.406258 Er\n0.781227 0.406258 0.406258 Er\n0.406258 0.406258 0.406258 Er\n0.661878 0.661878 0.014365 Er\n0.661878 0.014365 0.661878 Er\n0.014365 0.661878 0.661878 Er\n0.661878 0.661878 0.661878 Er\n0.083199 0.083199 0.750402 Cd\n0.083199 0.750402 0.083199 Cd\n0.750402 0.083199 0.083199 Cd\n0.083199 0.083199 0.083199 Cd\n0.913250 0.913250 0.260251 Cd\n0.913250 0.260251 0.913250 Cd\n0.260251 0.913250 0.913250 Cd\n0.913250 0.913250 0.913250 Cd\n0.156346 0.156346 0.843654 Cd\n0.843654 0.156346 0.843654 Cd\n0.156346 0.843654 0.843654 Cd\n0.843654 0.843654 0.156346 Cd\n0.156346 0.843654 0.156346 Cd\n0.843654 0.156346 0.156346 Cd\n0.390572 0.201217 0.017640 Cd\n0.390572 0.390572 0.017640 Cd\n0.201217 0.390572 0.017640 Cd\n0.390572 0.017640 0.201217 Cd\n0.201217 0.017640 0.390572 Cd\n0.390572 0.017640 0.390572 Cd\n0.017640 0.390572 0.390572 Cd\n0.017640 0.201217 0.390572 Cd\n0.017640 0.390572 0.201217 Cd\n0.201217 0.390572 0.390572 Cd\n0.390572 0.390572 0.201217 Cd\n0.390572 0.201217 0.390572 Cd\n0.163580 0.163580 0.509260 Cd\n0.163580 0.509260 0.163580 Cd\n0.509260 0.163580 0.163580 Cd\n0.163580 0.163580 0.163580 Cd\n0.263232 0.611909 0.861628 Cd\n0.263232 0.263232 0.861628 Cd\n0.611909 0.263232 0.861628 Cd\n0.263232 0.861628 0.611909 Cd\n0.611909 0.861628 0.263232 Cd\n0.263232 0.861628 0.263232 Cd\n0.861628 0.263232 0.263232 Cd\n0.861628 0.611909 0.263232 Cd\n0.861628 0.263232 0.611909 Cd\n0.611909 0.263232 0.263232 Cd\n0.263232 0.263232 0.611909 Cd\n0.263232 0.611909 0.263232 Cd\n0.500000 0.500000 0.500000 Cd\n0.640431 0.450440 0.268698 Cd\n0.640431 0.640431 0.268698 Cd\n0.450440 0.640431 0.268698 Cd\n0.640431 0.268698 0.450440 Cd\n0.450440 0.268698 0.640431 Cd\n0.640431 0.268698 0.640431 Cd\n0.268698 0.640431 0.640431 Cd\n0.268698 0.450440 0.640431 Cd\n0.268698 0.640431 0.450440 Cd\n0.450440 0.640431 0.640431 Cd\n0.640431 0.640431 0.450440 Cd\n0.640431 0.450440 0.640431 Cd\n0.512390 0.833779 0.141440 Cd\n0.512390 0.512390 0.141440 Cd\n0.833779 0.512390 0.141440 Cd\n0.512390 0.141440 0.833779 Cd\n0.833779 0.141440 0.512390 Cd\n0.512390 0.141440 0.512390 Cd\n0.141440 0.512390 0.512390 Cd\n0.141440 0.833779 0.512390 Cd\n0.141440 0.512390 0.833779 Cd\n0.833779 0.512390 0.512390 Cd\n0.512390 0.512390 0.833779 Cd\n0.512390 0.833779 0.512390 Cd\n0.750000 0.750000 0.750000 Cd\n0.830048 0.830048 0.509855 Cd\n0.830048 0.509855 0.830048 Cd\n0.509855 0.830048 0.830048 Cd\n0.830048 0.830048 0.830048 Cd\n0.910882 0.910882 0.589118 Cd\n0.589118 0.910882 0.589118 Cd\n0.910882 0.589118 0.589118 Cd\n0.589118 0.589118 0.910882 Cd\n0.910882 0.589118 0.910882 Cd\n0.589118 0.910882 0.910882 Cd\n0.763880 0.067368 0.404871 Cd\n0.763880 0.763880 0.404871 Cd\n0.067368 0.763880 0.404871 Cd\n0.763880 0.404871 0.067368 Cd\n0.067368 0.404871 0.763880 Cd\n0.763880 0.404871 0.763880 Cd\n0.404871 0.763880 0.763880 Cd\n0.404871 0.067368 0.763880 Cd\n0.404871 0.763880 0.067368 Cd\n0.067368 0.763880 0.763880 Cd\n0.763880 0.763880 0.067368 Cd\n0.763880 0.067368 0.763880 Cd\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Er",
"Cd"
],
"chemical_system": "Cd-Er",
"density": 8.960310254076296,
"density_atomic": 0.04380433882146373,
"volume": 2556.824346932524,
"volume_molar": 13.747817960556013,
"formula_full": "Er22 Cd90",
"formula_reduced": "Er11Cd45",
"formula_anonymous": "A11B45",
"energy": -207.06552344,
"energy_per_atom": -1.8487993164285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.06552344,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4728517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.151000Z",
"spacegroup": 216
}
]
}