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{
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{
"id": "mp-1229241",
"created_at": "2022-09-04T14:39:44.323163Z",
"structure_string": "Ba2 Ga4 O8\n1.0\n-3.966121 -5.428456 0.399839\n-6.697760 -0.709952 -0.423520\n-0.696646 1.173566 -8.221227\nBa Ga O\n2 4 8\ndirect\n0.977190 0.984983 0.750315 Ba\n0.033955 0.036483 0.250548 Ba\n0.285324 0.255974 0.557056 Ga\n0.696360 0.834369 0.373820 Ga\n0.835788 0.696139 0.126423 Ga\n0.257364 0.284463 0.942868 Ga\n0.094893 0.155445 0.966088 O\n0.154702 0.095052 0.533854 O\n0.344082 0.341931 0.749654 O\n0.595050 0.075475 0.133006 O\n0.646765 0.646231 0.250268 O\n0.076248 0.594137 0.366411 O\n0.643850 0.007584 0.528097 O\n0.009428 0.642733 0.971591 O\n",
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"formula_full": "Ba2 Ga4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 5
},
{
"id": "mp-3427",
"created_at": "2022-09-04T14:39:59.140335Z",
"structure_string": "Li4 Al4 O8\n1.0\n5.230133 0.000000 0.000000\n0.000000 5.230133 0.000000\n0.000000 0.000000 6.326742\nLi Al O\n4 4 8\ndirect\n0.686132 0.313868 0.250000 Li\n0.186132 0.186132 0.500000 Li\n0.313868 0.686132 0.750000 Li\n0.813868 0.813868 0.000000 Li\n0.823341 0.823341 0.500000 Al\n0.676659 0.323341 0.750000 Al\n0.323341 0.676659 0.250000 Al\n0.176659 0.176659 0.000000 Al\n0.290871 0.338128 0.227366 O\n0.161872 0.790871 0.477366 O\n0.790871 0.161872 0.522634 O\n0.838128 0.209129 0.977366 O\n0.209129 0.838128 0.022634 O\n0.661872 0.709129 0.272634 O\n0.338128 0.290871 0.772634 O\n0.709129 0.661872 0.727366 O\n",
"nsites": 16,
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"elements": [
"Li",
"Al",
"O"
],
"chemical_system": "Al-Li-O",
"density": 2.530052399712072,
"density_atomic": 0.09245159160956255,
"volume": 173.06354300064933,
"volume_molar": 6.513831352338895,
"formula_full": "Li4 Al4 O8",
"formula_reduced": "LiAlO2",
"formula_anonymous": "ABC2",
"energy": -111.52781053,
"energy_per_atom": -6.970488158125,
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"updated_at": "2021-11-28T01:34:43.322000Z",
"spacegroup": 92
},
{
"id": "mp-1209370",
"created_at": "2022-09-04T14:39:44.256595Z",
"structure_string": "Rb4 Ti8 O18\n1.0\n0.000000 -3.826767 0.000000\n-9.323467 1.913383 2.720354\n0.065548 0.000000 -12.190412\nRb Ti O\n4 8 18\ndirect\n0.584128 0.168255 0.586758 Rb\n0.415872 0.831745 0.413242 Rb\n0.517140 0.034279 0.833023 Rb\n0.482860 0.965721 0.166977 Rb\n0.753601 0.507203 0.333007 Ti\n0.246399 0.492797 0.666993 Ti\n0.204893 0.409785 0.897866 Ti\n0.795107 0.590215 0.102134 Ti\n0.834561 0.669122 0.874308 Ti\n0.165439 0.330878 0.125692 Ti\n0.871630 0.743261 0.636621 Ti\n0.128370 0.256739 0.363379 Ti\n0.767083 0.534166 0.699402 O\n0.232917 0.465834 0.300598 O\n0.833427 0.666854 0.255261 O\n0.166573 0.333146 0.744739 O\n0.127795 0.255590 0.963251 O\n0.872205 0.744410 0.036749 O\n0.305963 0.611927 0.858368 O\n0.694037 0.388073 0.141632 O\n0.957723 0.915445 0.620822 O\n0.042277 0.084555 0.379178 O\n0.814921 0.629843 0.471494 O\n0.185079 0.370157 0.528506 O\n0.730307 0.460613 0.921604 O\n0.269693 0.539387 0.078396 O\n0.655444 0.310888 0.358704 O\n0.344556 0.689112 0.641296 O\n0.908679 0.817359 0.816556 O\n0.091321 0.182641 0.183444 O\n",
"nsites": 30,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "O-Rb-Ti",
"density": 3.872802004491016,
"density_atomic": 0.06908365436937225,
"volume": 434.25612431557016,
"volume_molar": 8.717171688401407,
"formula_full": "Rb4 Ti8 O18",
"formula_reduced": "Rb2Ti4O9",
"formula_anonymous": "A2B4C9",
"energy": -253.63506658,
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"band_gap": 3.0481,
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"updated_at": "2021-11-28T01:34:41.747000Z",
"spacegroup": 12
},
{
"id": "mp-555320",
"created_at": "2022-09-04T14:39:58.873607Z",
"structure_string": "Li8 C2 O8\n1.0\n3.632446 -3.667709 0.000000\n3.632446 3.667709 0.000000\n0.000000 0.000000 5.869934\nLi C O\n8 2 8\ndirect\n0.891859 0.435499 0.539875 Li\n0.564501 0.108141 0.039875 Li\n0.108141 0.564501 0.039875 Li\n0.580023 0.580023 0.900911 Li\n0.955259 0.955259 0.741736 Li\n0.419977 0.419977 0.400911 Li\n0.435499 0.891859 0.539875 Li\n0.044741 0.044741 0.241736 Li\n0.694575 0.694575 0.237355 C\n0.305425 0.305425 0.737355 C\n0.422563 0.739227 0.218424 O\n0.260773 0.577437 0.718424 O\n0.577437 0.260773 0.718424 O\n0.739227 0.422563 0.218424 O\n0.820064 0.820064 0.047259 O\n0.179936 0.179936 0.547259 O\n0.210270 0.210270 0.941561 O\n0.789730 0.789730 0.441561 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 2.203450425905598,
"density_atomic": 0.11508408086130888,
"volume": 156.40738376050737,
"volume_molar": 5.232818227272853,
"formula_full": "Li8 C2 O8",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -110.2654175,
"energy_per_atom": -6.125856527777778,
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"band_gap": 5.351,
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"updated_at": "2021-11-28T01:34:41.400000Z",
"spacegroup": 36
},
{
"id": "mp-581602",
"created_at": "2022-09-04T14:40:04.356942Z",
"structure_string": "Zn12 S12\n1.0\n3.850256 -0.001798 37.641585\n1.918569 3.338199 37.641585\n-0.003109 -0.001798 37.837989\nZn S\n12 12\ndirect\n0.083336 0.083336 0.083336 Zn\n0.527786 0.527786 0.527786 Zn\n0.166674 0.166674 0.166674 Zn\n0.388887 0.388887 0.388887 Zn\n0.916670 0.916670 0.916670 Zn\n0.444459 0.444459 0.444459 Zn\n0.277793 0.277793 0.277793 Zn\n0.805550 0.805550 0.805550 Zn\n0.000004 0.000004 0.000004 Zn\n0.638888 0.638888 0.638888 Zn\n0.222229 0.222229 0.222229 Zn\n0.694460 0.694460 0.694460 Zn\n0.298606 0.298606 0.298606 S\n0.548622 0.548622 0.548622 S\n0.243035 0.243035 0.243035 S\n0.937512 0.937512 0.937512 S\n0.659700 0.659700 0.659700 S\n0.020845 0.020845 0.020845 S\n0.826379 0.826379 0.826379 S\n0.104178 0.104178 0.104178 S\n0.409700 0.409700 0.409700 S\n0.187484 0.187484 0.187484 S\n0.465269 0.465269 0.465269 S\n0.715274 0.715274 0.715274 S\n",
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"elements": [
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],
"chemical_system": "S-Zn",
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"density_atomic": 0.04928325650872696,
"volume": 486.98080646821984,
"volume_molar": 12.219445683208077,
"formula_full": "Zn12 S12",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -89.98458576,
"energy_per_atom": -3.74935774,
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"updated_at": "2021-11-28T01:34:47.804000Z",
"spacegroup": 160
},
{
"id": "mp-764827",
"created_at": "2022-09-04T14:39:59.730667Z",
"structure_string": "Fe16 Cu8 As16 H16 O80\n1.0\n7.857086 0.000000 0.000000\n0.000000 13.645250 0.000000\n0.000000 0.000000 14.513443\nFe Cu As H O\n16 8 16 16 80\ndirect\n0.042076 0.505255 0.238276 Fe\n0.042076 0.994745 0.738276 Fe\n0.217745 0.256729 0.495775 Fe\n0.217745 0.243271 0.995775 Fe\n0.282255 0.756729 0.495775 Fe\n0.282255 0.743271 0.995775 Fe\n0.457924 0.005255 0.238276 Fe\n0.457924 0.494745 0.738276 Fe\n0.542076 0.505255 0.261724 Fe\n0.542076 0.994745 0.761724 Fe\n0.717745 0.256729 0.004225 Fe\n0.717745 0.243271 0.504225 Fe\n0.782255 0.756729 0.004225 Fe\n0.782255 0.743271 0.504225 Fe\n0.957924 0.005255 0.261724 Fe\n0.957924 0.494745 0.761724 Fe\n0.138874 0.877873 0.131701 Cu\n0.138874 0.622127 0.631701 Cu\n0.361126 0.122127 0.631701 Cu\n0.361126 0.377873 0.131701 Cu\n0.638874 0.877873 0.368299 Cu\n0.638874 0.622127 0.868299 Cu\n0.861126 0.377873 0.368299 Cu\n0.861126 0.122127 0.868299 Cu\n0.018540 0.747230 0.305246 As\n0.018540 0.752770 0.805246 As\n0.237367 0.008982 0.441636 As\n0.237367 0.491018 0.941636 As\n0.262633 0.508982 0.441636 As\n0.262633 0.991018 0.941636 As\n0.481460 0.247230 0.305246 As\n0.481460 0.252770 0.805246 As\n0.518540 0.752770 0.694754 As\n0.518540 0.747230 0.194754 As\n0.737367 0.008982 0.058364 As\n0.737367 0.491018 0.558364 As\n0.762633 0.508982 0.058364 As\n0.762633 0.991018 0.558364 As\n0.981460 0.247230 0.194754 As\n0.981460 0.252770 0.694754 As\n0.022061 0.712486 0.110751 H\n0.022061 0.787514 0.610751 H\n0.230174 0.064088 0.088221 H\n0.230174 0.435912 0.588221 H\n0.269826 0.564088 0.088221 H\n0.269826 0.935912 0.588221 H\n0.477939 0.212486 0.110751 H\n0.477939 0.287514 0.610751 H\n0.522061 0.712486 0.389249 H\n0.522061 0.787514 0.889249 H\n0.730174 0.064088 0.411779 H\n0.730174 0.435912 0.911779 H\n0.769826 0.564088 0.411779 H\n0.769826 0.935912 0.911779 H\n0.977939 0.212486 0.389249 H\n0.977939 0.287514 0.889249 H\n0.999442 0.853475 0.239986 O\n0.999442 0.646525 0.739986 O\n0.025107 0.652936 0.227388 O\n0.025107 0.847064 0.727388 O\n0.026632 0.758341 0.057292 O\n0.026632 0.741659 0.557292 O\n0.048488 0.506509 0.889310 O\n0.048488 0.993491 0.389310 O\n0.084048 0.507492 0.376317 O\n0.084048 0.992508 0.876317 O\n0.160927 0.242950 0.127912 O\n0.160927 0.257050 0.627912 O\n0.198207 0.754277 0.371901 O\n0.198207 0.745723 0.871901 O\n0.224213 0.994267 0.193295 O\n0.224213 0.505733 0.693295 O\n0.235519 0.090247 0.021593 O\n0.235519 0.409753 0.521593 O\n0.234617 0.391025 0.014443 O\n0.234617 0.108975 0.514443 O\n0.265383 0.891025 0.014443 O\n0.265383 0.608975 0.514443 O\n0.264481 0.590247 0.021593 O\n0.264481 0.909753 0.521593 O\n0.275787 0.494267 0.193295 O\n0.275787 0.005733 0.693295 O\n0.301793 0.254277 0.371901 O\n0.301793 0.245723 0.871901 O\n0.339073 0.742950 0.127912 O\n0.339073 0.757050 0.627912 O\n0.415952 0.007492 0.376317 O\n0.415952 0.492508 0.876317 O\n0.451512 0.006509 0.889310 O\n0.451512 0.493491 0.389310 O\n0.473368 0.258341 0.057292 O\n0.473368 0.241659 0.557292 O\n0.474893 0.152936 0.227388 O\n0.474893 0.347064 0.727388 O\n0.500558 0.146525 0.739986 O\n0.500558 0.353475 0.239986 O\n0.499442 0.646525 0.760014 O\n0.499442 0.853475 0.260014 O\n0.525107 0.652936 0.272612 O\n0.525107 0.847064 0.772612 O\n0.526632 0.758341 0.442708 O\n0.526632 0.741659 0.942708 O\n0.548488 0.506509 0.610690 O\n0.548488 0.993491 0.110690 O\n0.584048 0.507492 0.123683 O\n0.584048 0.992508 0.623683 O\n0.660927 0.242950 0.372088 O\n0.660927 0.257050 0.872088 O\n0.698206 0.754277 0.128099 O\n0.698206 0.745723 0.628099 O\n0.724213 0.994267 0.306705 O\n0.724213 0.505733 0.806705 O\n0.735519 0.090247 0.478407 O\n0.735519 0.409753 0.978407 O\n0.734617 0.391025 0.485557 O\n0.734617 0.108975 0.985557 O\n0.765383 0.891025 0.485557 O\n0.765383 0.608975 0.985557 O\n0.764481 0.590247 0.478407 O\n0.764481 0.909753 0.978407 O\n0.775787 0.494267 0.306705 O\n0.775787 0.005733 0.806705 O\n0.801794 0.254277 0.128099 O\n0.801794 0.245723 0.628099 O\n0.839073 0.742950 0.372088 O\n0.839073 0.757050 0.872088 O\n0.915952 0.007492 0.123683 O\n0.915952 0.492508 0.623683 O\n0.951512 0.493491 0.110690 O\n0.951512 0.006509 0.610690 O\n0.973368 0.258341 0.442708 O\n0.973368 0.241659 0.942708 O\n0.974893 0.152936 0.272612 O\n0.974893 0.347064 0.772612 O\n0.000558 0.353475 0.260014 O\n0.000558 0.146525 0.760014 O\n",
"nsites": 136,
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"elements": [
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"H",
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],
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"density": 4.158474305533285,
"density_atomic": 0.08740282159438327,
"volume": 1556.013839360304,
"volume_molar": 6.8900987978939545,
"formula_full": "Fe16 Cu8 As16 H16 O80",
"formula_reduced": "Fe2CuAs2(HO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -862.0029678600001,
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"spacegroup": 61
},
{
"id": "mp-601881",
"created_at": "2022-09-04T14:39:59.902431Z",
"structure_string": "Ca8 Al8 H40\n1.0\n6.472067 0.000000 0.000000\n0.000000 10.812526 0.000000\n0.000000 8.349344 10.630683\nCa Al H\n8 8 40\ndirect\n0.305830 0.167529 0.852844 Ca\n0.194906 0.516885 0.303693 Ca\n0.694906 0.483115 0.196307 Ca\n0.194170 0.167529 0.352844 Ca\n0.805094 0.483115 0.696307 Ca\n0.305094 0.516885 0.803693 Ca\n0.694170 0.832471 0.147156 Ca\n0.805830 0.832471 0.647156 Ca\n0.302863 0.249760 0.590341 Al\n0.293602 0.810090 0.498829 Al\n0.706398 0.189910 0.501171 Al\n0.793602 0.189910 0.001171 Al\n0.697137 0.750240 0.409659 Al\n0.206398 0.810090 0.998829 Al\n0.802863 0.750240 0.909659 Al\n0.197137 0.249760 0.090341 Al\n0.850786 0.066631 0.622714 H\n0.771958 0.376111 0.917186 H\n0.883356 0.803922 0.304464 H\n0.659130 0.759847 0.012178 H\n0.910091 0.646377 0.200483 H\n0.228042 0.623889 0.082814 H\n0.278413 0.892434 0.570665 H\n0.528287 0.866795 0.434818 H\n0.410091 0.353623 0.299517 H\n0.149214 0.933369 0.377286 H\n0.992301 0.364600 0.285142 H\n0.507699 0.364600 0.785142 H\n0.182693 0.442655 0.988738 H\n0.028287 0.133205 0.065182 H\n0.317307 0.442655 0.488738 H\n0.271958 0.623889 0.582814 H\n0.840870 0.759847 0.512178 H\n0.007699 0.635400 0.714858 H\n0.589909 0.646377 0.700483 H\n0.471713 0.133205 0.565182 H\n0.489274 0.212774 0.692372 H\n0.340870 0.240153 0.987822 H\n0.116644 0.196078 0.695536 H\n0.616644 0.803922 0.804464 H\n0.721587 0.107566 0.429335 H\n0.159130 0.240153 0.487822 H\n0.510726 0.787226 0.307628 H\n0.221587 0.892434 0.070665 H\n0.383356 0.196078 0.195536 H\n0.682693 0.557345 0.511262 H\n0.817307 0.557345 0.011262 H\n0.492301 0.635400 0.214858 H\n0.971713 0.866795 0.934818 H\n0.989274 0.787226 0.807628 H\n0.010726 0.212774 0.192372 H\n0.778413 0.107566 0.929335 H\n0.649214 0.066631 0.122714 H\n0.350786 0.933369 0.877286 H\n0.728042 0.376111 0.417186 H\n0.089909 0.353623 0.799517 H\n",
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