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{
"id": "mp-1201552",
"created_at": "2022-09-04T14:48:08.018143Z",
"structure_string": "Ga8 Cu4 Se16 O48\n1.0\n4.676800 0.000000 0.000000\n0.000000 15.184985 0.000000\n0.000000 7.445747 15.615045\nGa Cu Se O\n8 4 16 48\ndirect\n0.422972 0.272784 0.579331 Ga\n0.922972 0.227216 0.420669 Ga\n0.577028 0.727216 0.420669 Ga\n0.077028 0.772784 0.579331 Ga\n0.403475 0.649848 0.081367 Ga\n0.903475 0.850152 0.918633 Ga\n0.596525 0.350152 0.918633 Ga\n0.096525 0.149848 0.081367 Ga\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.391234 0.400675 0.393530 Se\n0.891234 0.099325 0.606470 Se\n0.608766 0.599325 0.606470 Se\n0.108766 0.900675 0.393530 Se\n0.941459 0.339851 0.678299 Se\n0.441459 0.160149 0.321701 Se\n0.058541 0.660149 0.321701 Se\n0.558541 0.839851 0.678299 Se\n0.870654 0.797477 0.105300 Se\n0.370654 0.702523 0.894700 Se\n0.129346 0.202523 0.894700 Se\n0.629346 0.297477 0.105300 Se\n0.919034 0.485914 0.179246 Se\n0.419034 0.014086 0.820754 Se\n0.080966 0.514086 0.820754 Se\n0.580966 0.985914 0.179246 Se\n0.251731 0.399733 0.488706 O\n0.751731 0.100267 0.511294 O\n0.748269 0.600267 0.511294 O\n0.248269 0.899733 0.488706 O\n0.126059 0.350153 0.357293 O\n0.626059 0.149847 0.642707 O\n0.873941 0.649847 0.642707 O\n0.373941 0.850153 0.357293 O\n0.605267 0.300206 0.458552 O\n0.105267 0.199794 0.541448 O\n0.394733 0.699794 0.541448 O\n0.894733 0.800206 0.458552 O\n0.195401 0.256257 0.677482 O\n0.695401 0.243743 0.322518 O\n0.804599 0.743743 0.322518 O\n0.304599 0.756257 0.677482 O\n0.714974 0.355982 0.593558 O\n0.214974 0.144018 0.406442 O\n0.285026 0.644018 0.406442 O\n0.785026 0.855982 0.593558 O\n0.098325 0.452957 0.624429 O\n0.598325 0.047043 0.375571 O\n0.901675 0.547043 0.375571 O\n0.401675 0.952957 0.624429 O\n0.084159 0.757454 0.042585 O\n0.584159 0.742546 0.957415 O\n0.915841 0.242546 0.957415 O\n0.415841 0.257454 0.042585 O\n0.604277 0.712071 0.143690 O\n0.104277 0.787929 0.856310 O\n0.395723 0.287929 0.856310 O\n0.895723 0.212071 0.143690 O\n0.734712 0.888425 0.008754 O\n0.234712 0.611575 0.991246 O\n0.265288 0.111575 0.991246 O\n0.765288 0.388425 0.008754 O\n0.704614 0.556680 0.092513 O\n0.204614 0.943320 0.907487 O\n0.295386 0.443320 0.907487 O\n0.795386 0.056680 0.092513 O\n0.184446 0.566095 0.181002 O\n0.684446 0.933905 0.818998 O\n0.815554 0.433905 0.818998 O\n0.315554 0.066095 0.181002 O\n0.077302 0.424529 0.126349 O\n0.577302 0.075471 0.873651 O\n0.922698 0.575471 0.873651 O\n0.422698 0.924529 0.126349 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ga",
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-Ga-O-Se",
"density": 4.257603898909076,
"density_atomic": 0.06853417463486099,
"volume": 1108.9358032677233,
"volume_molar": 8.787062501423549,
"formula_full": "Ga8 Cu4 Se16 O48",
"formula_reduced": "Ga2Cu(SeO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -445.34531029,
"energy_per_atom": -5.859806714342105,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -412.36931029,
"band_gap": 0.7535000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9987968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.393000Z",
"spacegroup": 14
},
{
"id": "mp-1023397",
"created_at": "2022-09-04T14:48:08.027398Z",
"structure_string": "Mg12 Ti2 Al2\n1.0\n4.991917 0.000000 0.000000\n0.000000 6.059555 0.000000\n0.000000 0.000000 10.952071\nMg Ti Al\n12 2 2\ndirect\n0.500000 0.251123 0.418713 Mg\n0.500000 0.748877 0.418713 Mg\n0.000000 0.746140 0.084580 Mg\n0.000000 0.253860 0.084580 Mg\n0.000000 0.000000 0.329052 Mg\n0.000000 0.500000 0.326892 Mg\n0.500000 0.751123 0.918713 Mg\n0.500000 0.248877 0.918713 Mg\n0.000000 0.246140 0.584580 Mg\n0.000000 0.753860 0.584580 Mg\n0.000000 0.500000 0.829052 Mg\n0.000000 0.000000 0.826892 Mg\n0.500000 0.500000 0.170669 Ti\n0.500000 0.000000 0.670669 Ti\n0.500000 0.000000 0.166796 Al\n0.500000 0.500000 0.666796 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"Al"
],
"chemical_system": "Al-Mg-Ti",
"density": 2.2122533137736475,
"density_atomic": 0.048296498396062246,
"volume": 331.2869572611609,
"volume_molar": 12.469104303617597,
"formula_full": "Mg12 Ti2 Al2",
"formula_reduced": "Mg6TiAl",
"formula_anonymous": "ABC6",
"energy": -41.41911712,
"energy_per_atom": -2.58869482,
"energy_above_hull": null,
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"energy_uncorrected": -41.41911712,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.046000Z",
"spacegroup": 38
},
{
"id": "mp-21420",
"created_at": "2022-09-04T14:48:08.048566Z",
"structure_string": "Nd1 Mn2 Ge2\n1.0\n-2.008697 2.008697 5.511551\n2.008697 -2.008697 5.511551\n2.008697 2.008697 -5.511551\nNd Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.623398 0.623398 0.000000 Ge\n0.376602 0.376602 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ge-Mn-Nd",
"density": 7.455768202498101,
"density_atomic": 0.05620918918877668,
"volume": 88.95342687131934,
"volume_molar": 10.713801154069028,
"formula_full": "Nd1 Mn2 Ge2",
"formula_reduced": "Nd(MnGe)2",
"formula_anonymous": "AB2C2",
"energy": -34.67539369,
"energy_per_atom": -6.935078738,
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"energy_uncorrected": -34.67539369,
"band_gap": 0.0,
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"total_magnetization": 4.1122455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.819000Z",
"spacegroup": 139
},
{
"id": "mp-34330",
"created_at": "2022-09-04T14:48:08.078257Z",
"structure_string": "Mg2 Al4 O8\n1.0\n5.023264 -2.874290 0.000000\n5.023264 2.874290 0.000000\n3.378608 0.000000 4.698908\nMg Al O\n2 4 8\ndirect\n0.622022 0.622022 0.622022 Mg\n0.998665 0.998665 0.998665 Mg\n0.996443 0.510427 0.996443 Al\n0.996443 0.996443 0.510427 Al\n0.510427 0.996443 0.996443 Al\n0.380290 0.380290 0.380290 Al\n0.752562 0.752562 0.212010 O\n0.752562 0.212010 0.752562 O\n0.212010 0.752562 0.752562 O\n0.760135 0.760135 0.760135 O\n0.245847 0.245847 0.245847 O\n0.770417 0.251089 0.251089 O\n0.251089 0.770417 0.251089 O\n0.251089 0.251089 0.770417 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.4820556177342485,
"density_atomic": 0.10317738360278012,
"volume": 135.6886510506821,
"volume_molar": 5.836686829726639,
"formula_full": "Mg2 Al4 O8",
"formula_reduced": "MgAl2O4",
"formula_anonymous": "AB2C4",
"energy": -104.29942304,
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"updated_at": "2021-11-28T01:38:30.536000Z",
"spacegroup": 160
},
{
"id": "mp-368",
"created_at": "2022-09-04T14:48:08.098369Z",
"structure_string": "P8 O12\n1.0\n8.487091 0.000000 0.000000\n0.000000 6.661166 0.000000\n0.000000 2.262076 6.818973\nP O\n8 12\ndirect\n0.924862 0.748526 0.134685 P\n0.424862 0.251474 0.865315 P\n0.075138 0.251474 0.865315 P\n0.575138 0.748526 0.134685 P\n0.250000 0.638519 0.640757 P\n0.750000 0.361481 0.359243 P\n0.250000 0.260357 0.504302 P\n0.750000 0.739643 0.495698 P\n0.250000 0.181233 0.970161 O\n0.750000 0.818767 0.029839 O\n0.900763 0.811256 0.339761 O\n0.400763 0.188744 0.660239 O\n0.099237 0.188744 0.660239 O\n0.599237 0.811256 0.339761 O\n0.900702 0.486537 0.222373 O\n0.400702 0.513463 0.777627 O\n0.750000 0.478796 0.532600 O\n0.250000 0.521204 0.467400 O\n0.599298 0.486537 0.222373 O\n0.099298 0.513463 0.777627 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"P",
"O"
],
"chemical_system": "O-P",
"density": 1.8943461776390607,
"density_atomic": 0.0518802319854329,
"volume": 385.5032877573806,
"volume_molar": 11.607775311588654,
"formula_full": "P8 O12",
"formula_reduced": "P2O3",
"formula_anonymous": "A2B3",
"energy": -141.89206516,
"energy_per_atom": -7.094603257999999,
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"updated_at": "2021-11-28T01:38:27.951000Z",
"spacegroup": 11
},
{
"id": "mp-1197423",
"created_at": "2022-09-04T14:48:08.103489Z",
"structure_string": "Ta4 Si8 H144 C48 N16 Cl4\n1.0\n14.179907 0.000000 0.000000\n0.000000 11.414466 0.000000\n-11.455276 0.000000 15.406889\nTa Si H C N Cl\n4 8 144 48 16 4\ndirect\n0.180064 0.293866 0.450974 Ta\n0.180064 0.206134 0.950974 Ta\n0.819936 0.706134 0.549026 Ta\n0.819936 0.793866 0.049026 Ta\n0.433784 0.198516 0.629962 Si\n0.433784 0.301484 0.129962 Si\n0.566216 0.801484 0.370038 Si\n0.566216 0.698516 0.870038 Si\n0.241533 0.019272 0.520180 Si\n0.241533 0.480728 0.020180 Si\n0.758467 0.980728 0.479820 Si\n0.758467 0.519272 0.979820 Si\n0.492268 0.324035 0.553340 H\n0.492268 0.175965 0.053340 H\n0.507732 0.675965 0.446660 H\n0.507732 0.824035 0.946660 H\n0.602944 0.315925 0.667042 H\n0.602944 0.184075 0.167042 H\n0.397056 0.684075 0.332958 H\n0.397056 0.815925 0.832958 H\n0.479748 0.409687 0.625048 H\n0.479748 0.090313 0.125048 H\n0.520252 0.590313 0.374952 H\n0.520252 0.909687 0.874952 H\n0.884551 0.173294 0.271605 H\n0.884551 0.326706 0.771605 H\n0.115449 0.826706 0.728395 H\n0.115449 0.673294 0.228395 H\n0.005818 0.172135 0.265894 H\n0.005818 0.327865 0.765894 H\n0.994182 0.827865 0.734106 H\n0.994182 0.672135 0.234106 H\n0.894300 0.281602 0.209448 H\n0.894300 0.218398 0.709448 H\n0.105700 0.718398 0.790552 H\n0.105700 0.781602 0.290552 H\n0.290933 0.146033 0.327778 H\n0.290933 0.353967 0.827778 H\n0.709067 0.853967 0.672222 H\n0.709067 0.646033 0.172222 H\n0.365670 0.149193 0.443179 H\n0.365670 0.350807 0.943179 H\n0.634330 0.850807 0.556821 H\n0.634330 0.649193 0.056821 H\n0.392345 0.259667 0.390371 H\n0.392345 0.240333 0.890371 H\n0.607655 0.740333 0.609629 H\n0.607655 0.759667 0.109629 H\n0.514882 0.993718 0.685319 H\n0.514882 0.506282 0.185319 H\n0.485118 0.006282 0.314681 H\n0.485118 0.493718 0.814681 H\n0.625016 0.103239 0.727969 H\n0.625016 0.396761 0.227969 H\n0.374984 0.896761 0.272031 H\n0.374984 0.603239 0.772031 H\n0.557063 0.050133 0.621009 H\n0.557063 0.449867 0.121009 H\n0.442937 0.949867 0.378991 H\n0.442937 0.550133 0.878991 H\n0.359925 0.306022 0.702629 H\n0.359925 0.193978 0.202629 H\n0.640075 0.693978 0.297371 H\n0.640075 0.806022 0.797371 H\n0.511043 0.266182 0.777560 H\n0.511043 0.233818 0.277560 H\n0.488957 0.733818 0.222440 H\n0.488957 0.766182 0.722440 H\n0.398879 0.160190 0.741842 H\n0.398879 0.339810 0.241842 H\n0.601121 0.839810 0.258158 H\n0.601121 0.660190 0.758158 H\n0.885288 0.439820 0.276553 H\n0.885288 0.060180 0.776553 H\n0.114712 0.560180 0.723447 H\n0.114712 0.939820 0.223447 H\n0.976068 0.455839 0.392012 H\n0.976068 0.044161 0.892012 H\n0.023932 0.544161 0.607988 H\n0.023932 0.955839 0.107988 H\n0.863146 0.348492 0.341106 H\n0.863146 0.151508 0.841106 H\n0.136854 0.651508 0.658894 H\n0.136854 0.848492 0.158894 H\n0.239321 0.386318 0.288655 H\n0.239321 0.113682 0.788655 H\n0.760679 0.613682 0.711345 H\n0.760679 0.886318 0.211345 H\n0.103539 0.393151 0.275440 H\n0.103539 0.106849 0.775440 H\n0.896461 0.606849 0.724560 H\n0.896461 0.893151 0.224560 H\n0.136905 0.270794 0.234788 H\n0.136905 0.229206 0.734788 H\n0.863095 0.729206 0.765212 H\n0.863095 0.770794 0.265212 H\n0.309980 0.933995 0.436815 H\n0.309980 0.566005 0.936815 H\n0.690020 0.066005 0.563185 H\n0.690020 0.433995 0.063185 H\n0.275581 0.824461 0.484110 H\n0.275581 0.675539 0.984110 H\n0.724419 0.175539 0.515890 H\n0.724419 0.324461 0.015890 H\n0.411934 0.899734 0.549038 H\n0.411934 0.600266 0.049038 H\n0.588066 0.100266 0.450962 H\n0.588066 0.399734 0.950962 H\n0.344733 0.962457 0.677511 H\n0.344733 0.537543 0.177511 H\n0.655267 0.037543 0.322489 H\n0.655267 0.462457 0.822489 H\n0.217823 0.876301 0.604827 H\n0.217823 0.623699 0.104827 H\n0.782177 0.123699 0.395173 H\n0.782177 0.376301 0.895173 H\n0.201991 0.020832 0.631078 H\n0.201991 0.479168 0.131078 H\n0.798009 0.979168 0.368922 H\n0.798009 0.520832 0.868922 H\n0.026993 0.072901 0.430463 H\n0.026993 0.427099 0.930463 H\n0.973007 0.927099 0.569537 H\n0.973007 0.572901 0.069537 H\n0.051420 0.921218 0.427030 H\n0.051420 0.578782 0.927030 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