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{
"id": "mp-1212927",
"created_at": "2022-09-04T14:47:14.675186Z",
"structure_string": "Er6 Cu22 Si8\n1.0\n-4.202430 -7.278822 0.000000\n-4.202430 7.278822 0.000000\n0.000000 0.000000 -8.594237\nEr Cu Si\n6 22 8\ndirect\n0.802442 0.197558 0.750000 Er\n0.197558 0.802442 0.250000 Er\n0.395115 0.197558 0.750000 Er\n0.604885 0.802442 0.250000 Er\n0.802442 0.604885 0.750000 Er\n0.197558 0.395115 0.250000 Er\n0.846864 0.153136 0.410566 Cu\n0.153136 0.846864 0.589434 Cu\n0.306271 0.153136 0.410566 Cu\n0.153136 0.846864 0.910566 Cu\n0.693729 0.846864 0.589434 Cu\n0.846864 0.153136 0.089434 Cu\n0.846864 0.693729 0.410566 Cu\n0.693729 0.846864 0.910566 Cu\n0.153136 0.306271 0.589434 Cu\n0.306271 0.153136 0.089434 Cu\n0.153136 0.306271 0.910566 Cu\n0.846864 0.693729 0.089434 Cu\n0.435027 0.564973 0.750000 Cu\n0.564973 0.435027 0.250000 Cu\n0.129946 0.564973 0.750000 Cu\n0.870054 0.435027 0.250000 Cu\n0.435027 0.870054 0.750000 Cu\n0.564973 0.129946 0.250000 Cu\n0.666667 0.333333 0.004838 Cu\n0.333333 0.666667 0.995162 Cu\n0.333333 0.666667 0.504838 Cu\n0.666667 0.333333 0.495162 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.750000 Si\n0.000000 0.000000 0.250000 Si\n",
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{
"id": "mp-1646972",
"created_at": "2022-09-04T14:47:14.027907Z",
"structure_string": "Ca10 Sc4 Co4 O24\n1.0\n6.360415 -0.084029 -0.354310\n-0.436820 6.551321 6.298102\n0.287338 -6.379342 6.677683\nCa Sc Co O\n10 4 4 24\ndirect\n0.249948 0.749896 0.132412 Ca\n0.251012 0.249935 0.636941 Ca\n0.115520 0.563460 0.816543 Ca\n0.108024 0.059553 0.319780 Ca\n0.391352 0.439478 0.319912 Ca\n0.385400 0.938042 0.817112 Ca\n0.624527 0.569960 0.674912 Ca\n0.621080 0.069486 0.181746 Ca\n0.879416 0.428639 0.182679 Ca\n0.875040 0.931671 0.674815 Ca\n0.250367 0.249911 0.002994 Sc\n0.248499 0.750514 0.494609 Sc\n0.749955 0.749853 0.000915 Sc\n0.751045 0.249490 0.511114 Sc\n0.492213 0.001539 0.498405 Co\n0.006816 0.498937 0.498478 Co\n0.500709 0.496880 0.996583 Co\n0.999840 0.002742 0.996464 Co\n0.974535 0.190528 0.118876 O\n0.968030 0.677261 0.604004 O\n0.525793 0.308583 0.119921 O\n0.530301 0.825006 0.603598 O\n0.041554 0.800590 0.894890 O\n0.050533 0.315266 0.406934 O\n0.458803 0.700042 0.894275 O\n0.448515 0.183515 0.407645 O\n0.929339 0.383903 0.661873 O\n0.922475 0.884111 0.157446 O\n0.577390 0.614931 0.157510 O\n0.575673 0.116866 0.662366 O\n0.297757 0.528014 0.563214 O\n0.292932 0.020846 0.059973 O\n0.207965 0.478823 0.060256 O\n0.201578 0.974103 0.563224 O\n0.717787 0.461122 0.437205 O\n0.720176 0.969739 0.934229 O\n0.779577 0.530229 0.933449 O\n0.780909 0.038084 0.435579 O\n0.396621 0.388962 0.833915 O\n0.387207 0.890105 0.331139 O\n0.109369 0.608021 0.331459 O\n0.104417 0.111365 0.833860 O\n",
"nsites": 42,
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"formula_full": "Ca10 Sc4 Co4 O24",
"formula_reduced": "Ca5Sc2(CoO6)2",
"formula_anonymous": "A2B2C5D12",
"energy": -311.34943265000004,
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"spacegroup": 3
},
{
"id": "mp-1110719",
"created_at": "2022-09-04T14:47:14.687434Z",
"structure_string": "Rb2 Cu1 Sb1 Br6\n1.0\n0.000000 5.487481 5.487481\n5.487481 0.000000 5.487481\n5.487481 5.487481 0.000000\nRb Cu Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.741801 0.258199 0.258199 Br\n0.258199 0.258199 0.741801 Br\n0.258199 0.741801 0.741801 Br\n0.258199 0.741801 0.258199 Br\n0.741801 0.258199 0.741801 Br\n0.741801 0.741801 0.258199 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Br-Cu-Rb-Sb",
"density": 4.198871056682045,
"density_atomic": 0.030258745298559115,
"volume": 330.4829695128234,
"volume_molar": 19.902149611890113,
"formula_full": "Rb2 Cu1 Sb1 Br6",
"formula_reduced": "Rb2CuSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.30797104,
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"updated_at": "2021-11-28T01:38:03.949000Z",
"spacegroup": 225
},
{
"id": "mp-1093695",
"created_at": "2022-09-04T14:47:13.958505Z",
"structure_string": "Si1 Tc2 P1\n1.0\n-4.526845 4.997008 7.070081\n4.526845 -4.997008 7.070081\n4.526845 4.997008 -7.070081\nSi Tc P\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.000000 0.255414 0.255414 Tc\n0.000000 0.744586 0.744586 Tc\n0.000000 0.500000 0.500000 P\n",
"nsites": 4,
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"elements": [
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"Tc",
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],
"chemical_system": "P-Si-Tc",
"density": 0.6620642633062749,
"density_atomic": 0.006252733824931913,
"volume": 639.720178724153,
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"formula_full": "Si1 Tc2 P1",
"formula_reduced": "SiTc2P",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:51.795000Z",
"spacegroup": 71
},
{
"id": "mp-1209510",
"created_at": "2022-09-04T14:47:15.131950Z",
"structure_string": "Rb2 Ca1 As2\n1.0\n3.765851 0.000000 0.000000\n0.000000 3.765851 0.000000\n0.000000 0.000000 16.945269\nRb Ca As\n2 1 2\ndirect\n0.500000 0.500000 0.648737 Rb\n0.500000 0.500000 0.351263 Rb\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.162374 As\n0.500000 0.500000 0.837626 As\n",
"nsites": 5,
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],
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"density": 2.4934993432675796,
"density_atomic": 0.020806319896582524,
"volume": 240.31159882441582,
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"formula_full": "Rb2 Ca1 As2",
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"energy": -11.25486972,
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"spacegroup": 123
},
{
"id": "mp-1246256",
"created_at": "2022-09-04T14:47:15.134219Z",
"structure_string": "Li2 Rh1 N2\n1.0\n3.221290 -0.000122 -0.000274\n-1.610750 2.790057 0.000427\n-0.000440 0.000521 5.075966\nLi Rh N\n2 1 2\ndirect\n0.666670 0.333327 0.354490 Li\n0.333330 0.666673 0.645510 Li\n0.000000 0.000000 0.000000 Rh\n0.666683 0.333304 0.790692 N\n0.333317 0.666696 0.209308 N\n",
"nsites": 5,
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"elements": [
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"Rh",
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],
"chemical_system": "Li-N-Rh",
"density": 5.270699515884114,
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"formula_full": "Li2 Rh1 N2",
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"energy": -28.77836529,
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"spacegroup": 164
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{
"id": "mp-1219759",
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"structure_string": "Pr1 Sm1 Co4 Ni6\n1.0\n4.010044 0.000000 0.000000\n0.000000 4.963914 0.000000\n0.000000 0.000000 8.580649\nPr Sm Co Ni\n1 1 4 6\ndirect\n0.000000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Sm\n0.000000 0.500000 0.334773 Co\n0.000000 0.000000 0.832479 Co\n0.000000 0.000000 0.167521 Co\n0.000000 0.500000 0.665227 Co\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.751199 0.251244 Ni\n0.500000 0.248801 0.748756 Ni\n0.500000 0.248801 0.251244 Ni\n0.500000 0.751199 0.748756 Ni\n",
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"density": 8.547200742923108,
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"volume": 170.80222495630866,
"volume_molar": 8.571625340067296,
"formula_full": "Pr1 Sm1 Co4 Ni6",
"formula_reduced": "PrSm(Co2Ni3)2",
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"spacegroup": 47
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{
"id": "mp-977216",
"created_at": "2022-09-04T14:47:27.408001Z",
"structure_string": "Np2 Al6\n1.0\n3.086375 -5.345758 0.000000\n3.086375 5.345758 0.000000\n0.000000 0.000000 4.700624\nNp Al\n2 6\ndirect\n0.333333 0.666667 0.750000 Np\n0.666667 0.333333 0.250000 Np\n0.153723 0.307447 0.250000 Al\n0.692553 0.846277 0.250000 Al\n0.153723 0.846277 0.250000 Al\n0.846277 0.692553 0.750000 Al\n0.307447 0.153723 0.750000 Al\n0.846277 0.153723 0.750000 Al\n",
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"volume": 155.11132093343136,
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"formula_full": "Np2 Al6",
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{
"id": "mp-1234418",
"created_at": "2022-09-04T14:47:14.899575Z",
"structure_string": "Mg1 Cr2 Fe3 Ni1 P6 O24\n1.0\n8.540921 -0.077700 -0.060334\n4.234105 7.426242 -0.059090\n4.229392 2.434039 7.007747\nMg Cr Fe Ni P O\n1 2 3 1 6 24\ndirect\n0.625527 0.625518 0.625952 Mg\n0.999281 0.999612 0.999470 Cr\n0.490139 0.490154 0.490698 Cr\n0.145110 0.144970 0.145136 Fe\n0.345049 0.344575 0.345671 Fe\n0.746826 0.747141 0.746452 Fe\n0.866150 0.865236 0.866440 Ni\n0.050004 0.745284 0.440840 P\n0.440728 0.049931 0.745314 P\n0.745203 0.441097 0.049974 P\n0.244655 0.541741 0.947676 P\n0.542027 0.946930 0.244992 P\n0.947083 0.244514 0.542255 P\n0.089903 0.337260 0.484504 O\n0.337544 0.484047 0.090448 O\n0.065676 0.903295 0.241207 O\n0.483770 0.089983 0.337684 O\n0.004116 0.804619 0.605963 O\n0.250847 0.588554 0.421235 O\n0.241126 0.065909 0.903292 O\n0.420808 0.250697 0.588533 O\n0.148617 0.400810 0.009360 O\n0.589054 0.420865 0.251005 O\n0.101316 0.749239 0.938593 O\n0.400809 0.008333 0.148933 O\n0.606009 0.004243 0.804466 O\n0.903250 0.241453 0.065496 O\n0.389857 0.547265 0.742634 O\n0.804443 0.606199 0.004047 O\n0.547572 0.742309 0.390452 O\n0.749331 0.938370 0.101438 O\n0.742104 0.390022 0.547701 O\n0.008472 0.148844 0.400924 O\n0.491311 0.883847 0.684559 O\n0.938543 0.100874 0.749533 O\n0.684078 0.492155 0.883793 O\n0.883975 0.684416 0.491459 O\n",
"nsites": 37,
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"elements": [
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"formula_full": "Mg1 Cr2 Fe3 Ni1 P6 O24",
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"energy": -288.88827469,
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{
"id": "mp-1026560",
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"structure_string": "Sr1 Mg14 B1\n1.0\n6.412149 0.000000 0.000000\n-3.206075 5.553083 -0.000000\n0.000000 0.000000 10.429249\nSr Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Sr\n0.179477 0.839738 0.125000 Mg\n0.156732 0.828366 0.625000 Mg\n0.660262 0.320523 0.125000 Mg\n0.671634 0.343268 0.625000 Mg\n0.660262 0.839738 0.125000 Mg\n0.671634 0.828366 0.625000 Mg\n0.329198 0.170802 0.398446 Mg\n0.329198 0.170802 0.851554 Mg\n0.329198 0.658398 0.398446 Mg\n0.329198 0.658398 0.851554 Mg\n0.841602 0.170802 0.398446 Mg\n0.841602 0.170802 0.851554 Mg\n0.833333 0.666667 0.365830 Mg\n0.833333 0.666667 0.884170 Mg\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
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"elements": [
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},
{
"id": "mp-1022971",
"created_at": "2022-09-04T14:47:14.933415Z",
"structure_string": "Mg12 Mn2 Cr2\n1.0\n4.947667 0.000000 0.000000\n0.000000 6.225480 0.000000\n0.000000 0.000000 10.595540\nMg Mn Cr\n12 2 2\ndirect\n0.000000 0.250003 0.582541 Mg\n0.000000 0.749997 0.582541 Mg\n0.500000 0.250151 0.413152 Mg\n0.500000 0.749849 0.413152 Mg\n0.500000 0.000000 0.670271 Mg\n0.500000 0.000000 0.170191 Mg\n0.000000 0.750003 0.082541 Mg\n0.000000 0.249997 0.082541 Mg\n0.500000 0.750151 0.913152 Mg\n0.500000 0.249849 0.913152 Mg\n0.500000 0.500000 0.170271 Mg\n0.500000 0.500000 0.670191 Mg\n0.000000 0.000000 0.834194 Mn\n0.000000 0.500000 0.334194 Mn\n0.000000 0.000000 0.333962 Cr\n0.000000 0.500000 0.833962 Cr\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cr-Mg-Mn",
"density": 2.572161077731119,
"density_atomic": 0.04902567513392561,
"volume": 326.359605579976,
"volume_molar": 12.283646769879358,
"formula_full": "Mg12 Mn2 Cr2",
"formula_reduced": "Mg6MnCr",
"formula_anonymous": "ABC6",
"energy": -52.86467311,
"energy_per_atom": -3.304042069375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.86467311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.4983536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.969000Z",
"spacegroup": 38
},
{
"id": "mp-1219092",
"created_at": "2022-09-04T14:47:15.473595Z",
"structure_string": "Sm1 Mn1 In1\n1.0\n2.267287 -3.927057 0.000000\n2.267287 3.927057 0.000000\n0.000000 0.000000 3.878378\nSm Mn In\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Sm\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.500000 In\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Sm",
"Mn",
"In"
],
"chemical_system": "In-Mn-Sm",
"density": 7.69666717515714,
"density_atomic": 0.04343776001076633,
"volume": 69.06433479204338,
"volume_molar": 13.86383818711502,
"formula_full": "Sm1 Mn1 In1",
"formula_reduced": "SmMnIn",
"formula_anonymous": "ABC",
"energy": -16.71367798,
"energy_per_atom": -5.571225993333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.71367798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1994982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.598000Z",
"spacegroup": 187
}
]
}