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{
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{
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{
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"structure_string": "Zr1 Cd1 Rh2\n1.0\n0.000000 3.254290 3.254290\n3.254290 0.000000 3.254290\n3.254290 3.254290 0.000000\nZr Cd Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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{
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"structure_string": "Pa1 Mn2 Ga1\n1.0\n0.000000 3.159622 3.159622\n3.159622 0.000000 3.159622\n3.159622 3.159622 0.000000\nPa Mn Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Pa\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.500000 0.500000 0.500000 Ga\n",
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{
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"created_at": "2022-09-04T14:48:27.038388Z",
"structure_string": "V2 P2 O10\n1.0\n3.531355 3.674238 0.000000\n-3.531355 3.674238 0.000000\n0.000000 3.154687 6.681762\nV P O\n2 2 10\ndirect\n0.769268 0.230947 0.004750 V\n0.230947 0.769268 0.504750 V\n0.411772 0.169217 0.715829 P\n0.169217 0.411772 0.215829 P\n0.148120 0.651432 0.303829 O\n0.958678 0.657500 0.695233 O\n0.126745 0.129821 0.380282 O\n0.651432 0.148120 0.803829 O\n0.444462 0.942704 0.613017 O\n0.129821 0.126745 0.880282 O\n0.942704 0.444462 0.113017 O\n0.440841 0.456495 0.553260 O\n0.456495 0.440841 0.053260 O\n0.657500 0.958678 0.195233 O\n",
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{
"id": "mp-989620",
"created_at": "2022-09-04T14:48:27.033656Z",
"structure_string": "La4 Ta4 N12\n1.0\n5.763247 0.000000 0.000000\n0.000000 7.116368 0.000000\n0.000000 4.857973 6.770248\nLa Ta N\n4 4 12\ndirect\n0.244470 0.760808 0.622704 La\n0.755530 0.239192 0.377296 La\n0.255530 0.760808 0.122704 La\n0.744470 0.239192 0.877296 La\n0.725575 0.772046 0.858838 Ta\n0.225575 0.227954 0.641162 Ta\n0.274425 0.227954 0.141162 Ta\n0.774425 0.772046 0.358838 Ta\n0.234213 0.269363 0.363288 N\n0.265787 0.269363 0.863288 N\n0.536668 0.061523 0.708639 N\n0.036668 0.938477 0.791361 N\n0.463332 0.938477 0.291361 N\n0.765787 0.730637 0.636712 N\n0.900684 0.420864 0.537852 N\n0.099316 0.579136 0.462148 N\n0.734213 0.730637 0.136712 N\n0.963332 0.061523 0.208639 N\n0.599316 0.420864 0.037852 N\n0.400684 0.579136 0.962148 N\n",
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{
"id": "mp-1224520",
"created_at": "2022-09-04T14:48:27.027873Z",
"structure_string": "Hf6 Ga8 Cu4\n1.0\n-4.114700 0.000000 0.000000\n2.057350 -3.204100 3.740188\n-2.057350 9.667100 11.270054\nHf Ga Cu\n6 8 4\ndirect\n0.317778 0.706058 0.070501 Hf\n0.655030 0.710589 0.400531 Hf\n0.989188 0.712225 0.733848 Hf\n0.017595 0.297391 0.262202 Hf\n0.349448 0.296235 0.597337 Hf\n0.683123 0.296562 0.930318 Hf\n0.074408 0.686603 0.537788 Ga\n0.406593 0.685825 0.872639 Ga\n0.025838 0.124438 0.072762 Ga\n0.365666 0.132227 0.400895 Ga\n0.699026 0.134307 0.736256 Ga\n0.305870 0.874539 0.262797 Ga\n0.643068 0.885151 0.599016 Ga\n0.976785 0.886370 0.932800 Ga\n0.582079 0.293408 0.129251 Cu\n0.912494 0.286023 0.461034 Cu\n0.245106 0.285601 0.795390 Cu\n0.750905 0.706448 0.204636 Cu\n",
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{
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"structure_string": "Rb4 V4 P8 O32\n1.0\n9.163370 0.000000 0.000000\n0.000000 4.761377 0.000000\n0.000000 0.887067 16.772678\nRb V P O\n4 4 8 32\ndirect\n0.353028 0.608716 0.085646 Rb\n0.853028 0.391284 0.414354 Rb\n0.646972 0.391284 0.914354 Rb\n0.146972 0.608716 0.585646 Rb\n0.431990 0.594363 0.336657 V\n0.068010 0.594363 0.836657 V\n0.931990 0.405637 0.163343 V\n0.568010 0.405637 0.663343 V\n0.780469 0.921591 0.598645 P\n0.108503 0.858205 0.256423 P\n0.608503 0.141795 0.243577 P\n0.280469 0.078409 0.901355 P\n0.891497 0.141795 0.743577 P\n0.719531 0.921591 0.098645 P\n0.391497 0.858205 0.756423 P\n0.219531 0.078409 0.401355 P\n0.440427 0.102293 0.699087 O\n0.663998 0.156653 0.592192 O\n0.499005 0.390375 0.245422 O\n0.767170 0.214760 0.255902 O\n0.960470 0.448719 0.902852 O\n0.725994 0.663963 0.650379 O\n0.586701 0.043625 0.152922 O\n0.346607 0.146312 0.979182 O\n0.039530 0.551281 0.097148 O\n0.336002 0.843347 0.407808 O\n0.846607 0.853688 0.520818 O\n0.163998 0.843347 0.907808 O\n0.460470 0.551281 0.597148 O\n0.539530 0.448719 0.402852 O\n0.059573 0.102293 0.199087 O\n0.913299 0.043625 0.652922 O\n0.774006 0.663963 0.150379 O\n0.000995 0.390375 0.745422 O\n0.232830 0.785240 0.744098 O\n0.153393 0.146312 0.479182 O\n0.274006 0.336037 0.349621 O\n0.267170 0.785240 0.244098 O\n0.940427 0.897707 0.800913 O\n0.225994 0.336037 0.849621 O\n0.086701 0.956375 0.347078 O\n0.999005 0.609625 0.254578 O\n0.653393 0.853688 0.020818 O\n0.836002 0.156653 0.092192 O\n0.413299 0.956375 0.847078 O\n0.559573 0.897707 0.300913 O\n0.732830 0.214760 0.755902 O\n0.500995 0.609625 0.754578 O\n",
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{
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"structure_string": "K4 Co4 N24 O32\n1.0\n6.857662 0.000000 0.000000\n0.000000 11.445075 0.000000\n0.000000 0.000000 13.004276\nK Co N O\n4 4 24 32\ndirect\n0.782035 0.622862 0.975169 K\n0.282035 0.877138 0.024831 K\n0.217965 0.122862 0.524831 K\n0.717965 0.377138 0.475169 K\n0.244785 0.584844 0.688863 Co\n0.744785 0.915156 0.311137 Co\n0.755215 0.084844 0.811137 Co\n0.255215 0.415156 0.188863 Co\n0.017664 0.496536 0.765998 N\n0.517664 0.003464 0.234002 N\n0.982336 0.996536 0.734002 N\n0.482336 0.503464 0.265998 N\n0.260201 0.694927 0.811772 N\n0.760201 0.805073 0.188228 N\n0.739799 0.194927 0.688228 N\n0.239799 0.305073 0.311772 N\n0.481902 0.666040 0.610449 N\n0.981902 0.833960 0.389551 N\n0.518098 0.166040 0.889551 N\n0.018098 0.333960 0.110449 N\n0.215389 0.467163 0.572984 N\n0.715389 0.032837 0.427016 N\n0.784611 0.967163 0.927016 N\n0.284611 0.532837 0.072984 N\n0.412248 0.496681 0.747854 N\n0.912248 0.003319 0.252146 N\n0.587752 0.996681 0.752146 N\n0.087752 0.503319 0.247854 N\n0.089639 0.676068 0.627339 N\n0.589639 0.823932 0.372661 N\n0.910361 0.176068 0.872661 N\n0.410361 0.323932 0.127339 N\n0.858885 0.488855 0.722667 O\n0.358885 0.011145 0.277333 O\n0.141115 0.988855 0.777333 O\n0.641115 0.511145 0.222667 O\n0.052992 0.461546 0.853746 O\n0.552992 0.038454 0.146254 O\n0.947008 0.961546 0.646254 O\n0.447008 0.538454 0.353746 O\n0.419592 0.711181 0.853946 O\n0.919592 0.788819 0.146054 O\n0.580408 0.211181 0.646054 O\n0.080408 0.288819 0.353946 O\n0.106999 0.739769 0.844953 O\n0.606999 0.760231 0.155047 O\n0.893001 0.239769 0.655047 O\n0.393001 0.260231 0.344953 O\n0.487762 0.772323 0.614936 O\n0.987762 0.727677 0.385064 O\n0.512238 0.272323 0.885064 O\n0.012238 0.227677 0.114936 O\n0.597644 0.601202 0.566349 O\n0.097644 0.898798 0.433651 O\n0.402356 0.101202 0.933651 O\n0.902356 0.398798 0.066349 O\n0.085701 0.484177 0.508892 O\n0.585701 0.015823 0.491108 O\n0.914299 0.984177 0.991108 O\n0.414299 0.515823 0.008892 O\n0.323205 0.379963 0.571613 O\n0.823205 0.120037 0.428387 O\n0.676795 0.879963 0.928387 O\n0.176795 0.620037 0.071613 O\n",
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{
"id": "mp-849346",
"created_at": "2022-09-04T14:48:27.024349Z",
"structure_string": "Li16 Mn8 Si8 O32\n1.0\n5.452657 0.000000 0.000000\n0.000000 10.615627 0.000000\n0.000000 0.000000 13.187270\nLi Mn Si O\n16 8 8 32\ndirect\n0.969042 0.971976 0.560802 Li\n0.461285 0.952848 0.942725 Li\n0.367823 0.212619 0.300512 Li\n0.851034 0.207481 0.202273 Li\n0.851034 0.292519 0.702273 Li\n0.367823 0.287381 0.800512 Li\n0.969042 0.528024 0.060802 Li\n0.461285 0.547152 0.442725 Li\n0.538715 0.452848 0.942725 Li\n0.030958 0.471976 0.560802 Li\n0.632177 0.712619 0.300512 Li\n0.148966 0.707481 0.202273 Li\n0.148966 0.792519 0.702273 Li\n0.632177 0.787381 0.800512 Li\n0.030958 0.028024 0.060802 Li\n0.538715 0.047152 0.442725 Li\n0.968774 0.035777 0.812666 Mn\n0.517654 0.206376 0.057001 Mn\n0.517654 0.293624 0.557001 Mn\n0.968774 0.464223 0.312666 Mn\n0.031226 0.535777 0.812666 Mn\n0.482346 0.706376 0.057001 Mn\n0.482346 0.793624 0.557001 Mn\n0.031226 0.964223 0.312666 Mn\n0.478129 0.035082 0.690373 Si\n0.024332 0.210923 0.437171 Si\n0.024332 0.289077 0.937171 Si\n0.478129 0.464918 0.190373 Si\n0.521871 0.535082 0.690373 Si\n0.975668 0.710923 0.437171 Si\n0.975668 0.789077 0.937171 Si\n0.521871 0.964918 0.190373 Si\n0.394543 0.023010 0.294839 O\n0.813282 0.010928 0.188097 O\n0.898136 0.070273 0.433785 O\n0.393035 0.027272 0.088320 O\n0.524796 0.190061 0.692133 O\n0.012358 0.228844 0.820767 O\n0.322058 0.195488 0.455765 O\n0.894786 0.198243 0.023502 O\n0.894786 0.301757 0.523502 O\n0.322058 0.304512 0.955765 O\n0.012358 0.271156 0.320767 O\n0.524796 0.309939 0.192133 O\n0.393035 0.472728 0.588320 O\n0.898136 0.429727 0.933785 O\n0.813282 0.489072 0.688097 O\n0.394543 0.476990 0.794839 O\n0.605457 0.523010 0.294839 O\n0.186718 0.510928 0.188097 O\n0.101864 0.570273 0.433785 O\n0.606965 0.527272 0.088320 O\n0.475204 0.690061 0.692133 O\n0.987642 0.728844 0.820767 O\n0.677942 0.695488 0.455765 O\n0.105214 0.698243 0.023502 O\n0.105214 0.801757 0.523502 O\n0.677942 0.804512 0.955765 O\n0.987642 0.771156 0.320767 O\n0.475204 0.809939 0.192133 O\n0.606965 0.972728 0.588320 O\n0.101864 0.929727 0.933785 O\n0.186718 0.989072 0.688097 O\n0.605457 0.976990 0.794839 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.8002376440441825,
"density_atomic": 0.08384385654966524,
"volume": 763.3236665597478,
"volume_molar": 7.182566508534541,
"formula_full": "Li16 Mn8 Si8 O32",
"formula_reduced": "Li2MnSiO4",
"formula_anonymous": "ABC2D4",
"energy": -474.848927,
"energy_per_atom": -7.419514484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.520927,
"band_gap": 2.8521,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:14.033000Z",
"spacegroup": 29
},
{
"id": "mp-1519474",
"created_at": "2022-09-04T14:48:27.023512Z",
"structure_string": "Ba8 Sm4 Sb4 O24\n1.0\n8.625666 0.000000 0.000000\n0.000000 8.625666 0.000000\n-0.000000 0.000000 8.625666\nBa Sm Sb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 -0.000000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.250000 0.750000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.750000 0.750000 Sb\n0.750000 0.250000 0.250000 Sb\n0.250000 0.750000 0.250000 Sb\n0.250000 0.250000 0.750000 Sb\n0.237999 0.263449 0.516200 O\n0.237999 0.736551 0.483800 O\n0.762001 0.263449 0.483800 O\n0.762001 0.736551 0.516200 O\n0.263449 0.516200 0.237999 O\n0.736551 0.483800 0.237999 O\n0.263449 0.483800 0.762001 O\n0.736551 0.516200 0.762001 O\n0.516200 0.237999 0.263449 O\n0.483800 0.237999 0.736551 O\n0.483800 0.762001 0.263449 O\n0.516200 0.762001 0.736551 O\n0.262001 0.236551 0.983800 O\n0.262001 0.763449 0.016200 O\n0.737999 0.236551 0.016200 O\n0.737999 0.763449 0.983800 O\n0.236551 0.983800 0.262001 O\n0.763449 0.016200 0.262001 O\n0.236551 0.016200 0.737999 O\n0.763449 0.983800 0.737999 O\n0.983800 0.262001 0.236551 O\n0.016200 0.262001 0.763449 O\n0.016200 0.737999 0.236551 O\n0.983800 0.737999 0.763449 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sm",
"density": 6.6525331168967785,
"density_atomic": 0.062327840321145266,
"volume": 641.7677845710571,
"volume_molar": 9.662039834800657,
"formula_full": "Ba8 Sm4 Sb4 O24",
"formula_reduced": "Ba2SmSbO6",
"formula_anonymous": "ABC2D6",
"energy": -291.06585517,
"energy_per_atom": -7.276646379250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.57785517,
"band_gap": 3.5598,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.209000Z",
"spacegroup": 201
}
]
}