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{
"id": "mp-1198282",
"created_at": "2022-09-04T14:39:49.468356Z",
"structure_string": "K4 As8 H4 O24\n1.0\n-6.200090 0.000000 0.464896\n0.012742 0.000000 -9.314411\n0.000000 -9.862771 0.000000\nK As H O\n4 8 4 24\ndirect\n0.393031 0.024489 0.693345 K\n0.606969 0.475511 0.193345 K\n0.606969 0.975511 0.306655 K\n0.393031 0.524489 0.806655 K\n0.839812 0.754041 0.612166 As\n0.160188 0.745959 0.112166 As\n0.160188 0.245959 0.387834 As\n0.839812 0.254041 0.887834 As\n0.889107 0.916660 0.901884 As\n0.110893 0.583340 0.401884 As\n0.110893 0.083340 0.098116 As\n0.889107 0.416660 0.598116 As\n0.559502 0.789315 0.958958 H\n0.440498 0.710685 0.458958 H\n0.440498 0.210685 0.041042 H\n0.559502 0.289315 0.541042 H\n0.612320 0.821862 0.558620 O\n0.387680 0.678138 0.058620 O\n0.387680 0.178138 0.441380 O\n0.612320 0.321862 0.941380 O\n0.797509 0.584916 0.687987 O\n0.202491 0.915084 0.187987 O\n0.202491 0.415084 0.312013 O\n0.797509 0.084916 0.812013 O\n0.967833 0.741805 0.982982 O\n0.032167 0.758195 0.482982 O\n0.032167 0.258195 0.017018 O\n0.967833 0.241805 0.517018 O\n0.989650 0.860359 0.732274 O\n0.010350 0.639641 0.232274 O\n0.010350 0.139641 0.267726 O\n0.989650 0.360359 0.767726 O\n0.623206 0.833567 0.873862 O\n0.376794 0.666433 0.373862 O\n0.376794 0.166433 0.126138 O\n0.623206 0.333567 0.626138 O\n0.835835 0.996686 0.070658 O\n0.164165 0.503314 0.570658 O\n0.164165 0.003314 0.929342 O\n0.835835 0.496686 0.429342 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"As",
"H",
"O"
],
"chemical_system": "As-H-K-O",
"density": 3.334917393362475,
"density_atomic": 0.07023477583286923,
"volume": 569.518440482875,
"volume_molar": 8.57430053500889,
"formula_full": "K4 As8 H4 O24",
"formula_reduced": "KAs2HO6",
"formula_anonymous": "ABC2D6",
"energy": -244.19621603,
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"updated_at": "2021-11-28T01:34:41.943000Z",
"spacegroup": 14
},
{
"id": "mp-1033211",
"created_at": "2022-09-04T14:39:49.472220Z",
"structure_string": "Hf1 Mg6 Bi1 O8\n1.0\n9.106604 0.000000 0.000000\n0.000000 4.561782 0.000000\n-0.000000 0.000000 4.561782\nHf Mg Bi O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.271690 0.000000 0.500000 Mg\n0.728310 0.000000 0.500000 Mg\n0.271690 0.500000 -0.000000 Mg\n0.728310 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Bi\n0.283449 -0.000000 -0.000000 O\n0.716551 0.000000 0.000000 O\n0.257025 0.500000 0.500000 O\n0.742975 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
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"elements": [
"Hf",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Hf-Mg-O",
"density": 5.794543458590166,
"density_atomic": 0.0844295503786842,
"volume": 189.50710892379092,
"volume_molar": 7.132740530998257,
"formula_full": "Hf1 Mg6 Bi1 O8",
"formula_reduced": "HfMg6BiO8",
"formula_anonymous": "ABC6D8",
"energy": -100.76895112,
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"updated_at": "2021-11-28T01:34:41.446000Z",
"spacegroup": 123
},
{
"id": "mp-1305634",
"created_at": "2022-09-04T14:39:49.472242Z",
"structure_string": "Co6 Te2 O16\n1.0\n-5.234588 1.569878 -2.550050\n1.691497 -2.583894 -5.022538\n-3.593057 -7.492368 2.605837\nCo Te O\n6 2 16\ndirect\n0.503204 0.999789 0.515689 Co\n0.745241 0.753613 0.249390 Co\n0.249131 0.251069 0.751330 Co\n0.999955 0.502456 0.000960 Co\n0.748333 0.252409 0.250896 Co\n0.252394 0.747205 0.748571 Co\n0.003217 0.001690 0.002146 Te\n0.493542 0.498717 0.495622 Te\n0.049672 0.493948 0.788053 O\n0.561151 0.986572 0.259982 O\n0.943563 0.516110 0.218640 O\n0.451449 0.001434 0.729573 O\n0.275605 0.740179 0.513721 O\n0.788559 0.256246 0.012654 O\n0.284100 0.248854 0.499068 O\n0.788637 0.748115 0.000621 O\n0.033874 0.012721 0.777413 O\n0.525050 0.512454 0.267982 O\n0.973943 0.989827 0.227486 O\n0.469089 0.485163 0.723936 O\n0.716114 0.740912 0.491498 O\n0.211587 0.258588 0.004273 O\n0.719335 0.257015 0.477535 O\n0.213254 0.744911 0.992962 O\n",
"nsites": 24,
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"elements": [
"Co",
"Te",
"O"
],
"chemical_system": "Co-O-Te",
"density": 4.637847540660378,
"density_atomic": 0.07751186191460255,
"volume": 309.63002832316965,
"volume_molar": 7.769315058687144,
"formula_full": "Co6 Te2 O16",
"formula_reduced": "Co3TeO8",
"formula_anonymous": "AB3C8",
"energy": -156.06504447,
"energy_per_atom": -6.50271018625,
"energy_above_hull": null,
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"energy_uncorrected": -135.24504447,
"band_gap": 0.4005000000000001,
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"updated_at": "2021-11-28T01:34:34.160000Z",
"spacegroup": 1
},
{
"id": "mp-1202312",
"created_at": "2022-09-04T14:39:49.476357Z",
"structure_string": "Si16 Sb4 H152 C56 Cl4\n1.0\n12.456784 0.000000 0.000000\n0.000000 13.223103 0.000000\n-6.795498 0.000000 17.296436\nSi Sb H C Cl\n16 4 152 56 4\ndirect\n0.373347 0.251437 0.545687 Si\n0.373347 0.248563 0.045687 Si\n0.626653 0.748563 0.454313 Si\n0.626653 0.751437 0.954313 Si\n0.466176 0.139050 0.711875 Si\n0.466176 0.360950 0.211875 Si\n0.533824 0.860950 0.288125 Si\n0.533824 0.639050 0.788125 Si\n0.068429 0.362187 0.682612 Si\n0.068429 0.137813 0.182612 Si\n0.931571 0.637813 0.317388 Si\n0.931571 0.862187 0.817388 Si\n0.903886 0.234435 0.534201 Si\n0.903886 0.265565 0.034201 Si\n0.096114 0.765565 0.465799 Si\n0.096114 0.734435 0.965799 Si\n0.172678 0.148959 0.604111 Sb\n0.172678 0.351041 0.104111 Sb\n0.827322 0.851041 0.395889 Sb\n0.827322 0.648959 0.895889 Sb\n0.345608 0.289734 0.666793 H\n0.345608 0.210266 0.166793 H\n0.654392 0.710266 0.333207 H\n0.654392 0.789734 0.833207 H\n0.437630 0.164416 0.450490 H\n0.437630 0.335584 0.950490 H\n0.562370 0.835584 0.549510 H\n0.562370 0.664416 0.049510 H\n0.364773 0.078248 0.489753 H\n0.364773 0.421752 0.989753 H\n0.635227 0.921752 0.510247 H\n0.635227 0.578248 0.010247 H\n0.510440 0.111656 0.543646 H\n0.510440 0.388344 0.043646 H\n0.489560 0.888344 0.456354 H\n0.489560 0.611656 0.956354 H\n0.561345 0.345760 0.609215 H\n0.561345 0.154240 0.109215 H\n0.438655 0.654240 0.390785 H\n0.438655 0.845760 0.890785 H\n0.440524 0.428763 0.580211 H\n0.440524 0.071237 0.080211 H\n0.559476 0.571237 0.419789 H\n0.559476 0.928763 0.919789 H\n0.490781 0.378205 0.510056 H\n0.490781 0.121795 0.010056 H\n0.509219 0.621795 0.489944 H\n0.509219 0.878205 0.989944 H\n0.256679 0.311222 0.414720 H\n0.256679 0.188778 0.914720 H\n0.743321 0.688778 0.585280 H\n0.743321 0.811222 0.085280 H\n0.204587 0.366386 0.482655 H\n0.204587 0.133614 0.982655 H\n0.795413 0.633614 0.517345 H\n0.795413 0.866386 0.017345 H\n0.167168 0.239525 0.450399 H\n0.167168 0.260475 0.950399 H\n0.832832 0.760475 0.549601 H\n0.832832 0.739525 0.049601 H\n0.393605 0.140843 0.821295 H\n0.393605 0.359157 0.321295 H\n0.606395 0.859157 0.178705 H\n0.606395 0.640843 0.678705 H\n0.489387 0.244132 0.828478 H\n0.489387 0.255868 0.328478 H\n0.510613 0.755868 0.171522 H\n0.510613 0.744132 0.671522 H\n0.545252 0.119982 0.853513 H\n0.545252 0.380018 0.353513 H\n0.454748 0.880018 0.146487 H\n0.454748 0.619982 0.646487 H\n0.632277 0.255168 0.726755 H\n0.632277 0.244832 0.226755 H\n0.367723 0.744832 0.273245 H\n0.367723 0.755168 0.773245 H\n0.626995 0.157545 0.659568 H\n0.626995 0.342455 0.159568 H\n0.373005 0.842455 0.340432 H\n0.373005 0.657545 0.840432 H\n0.678584 0.131360 0.760087 H\n0.678584 0.368640 0.260087 H\n0.321416 0.868640 0.239913 H\n0.321416 0.631360 0.739913 H\n0.514219 0.956751 0.736354 H\n0.514219 0.543249 0.236354 H\n0.485781 0.043249 0.263646 H\n0.485781 0.456751 0.763646 H\n0.450158 0.979306 0.635424 H\n0.450158 0.520694 0.135424 H\n0.549842 0.020694 0.364576 H\n0.549842 0.479306 0.864576 H\n0.362799 0.973158 0.693114 H\n0.362799 0.526842 0.193114 H\n0.637201 0.026842 0.306886 H\n0.637201 0.473158 0.806886 H\n0.079249 0.330466 0.556673 H\n0.079249 0.169534 0.056673 H\n0.920751 0.669534 0.443327 H\n0.920751 0.830466 0.943327 H\n0.215645 0.422185 0.802904 H\n0.215645 0.077815 0.302904 H\n0.784355 0.577815 0.197096 H\n0.784355 0.922185 0.697096 H\n0.277527 0.409041 0.731255 H\n0.277527 0.090959 0.231255 H\n0.722473 0.590959 0.268745 H\n0.722473 0.909041 0.768745 H\n0.255005 0.299753 0.780631 H\n0.255005 0.200247 0.280631 H\n0.744995 0.700247 0.219369 H\n0.744995 0.799753 0.719369 H\n0.982297 0.369581 0.783527 H\n0.982297 0.130419 0.283527 H\n0.017703 0.630419 0.216473 H\n0.017703 0.869581 0.716473 H\n0.002831 0.241942 0.760722 H\n0.002831 0.258058 0.260722 H\n0.997169 0.758058 0.239278 H\n0.997169 0.741942 0.739278 H\n0.883259 0.313407 0.698811 H\n0.883259 0.186593 0.198811 H\n0.116741 0.686593 0.301189 H\n0.116741 0.813407 0.801189 H\n0.934276 0.505310 0.613630 H\n0.934276 0.994690 0.113630 H\n0.065724 0.494690 0.386370 H\n0.065724 0.005310 0.886370 H\n0.074495 0.520865 0.610760 H\n0.074495 0.979135 0.110760 H\n0.925505 0.479135 0.389240 H\n0.925505 0.020865 0.889240 H\n0.049471 0.547461 0.696862 H\n0.049471 0.952539 0.196862 H\n0.950529 0.452539 0.303138 H\n0.950529 0.047461 0.803138 H\n0.808170 0.175082 0.399796 H\n0.808170 0.324918 0.899796 H\n0.191830 0.824918 0.600204 H\n0.191830 0.675082 0.100204 H\n0.952000 0.129966 0.436596 H\n0.952000 0.370034 0.936596 H\n0.048000 0.870034 0.563404 H\n0.048000 0.629966 0.063404 H\n0.923168 0.257839 0.405340 H\n0.923168 0.242161 0.905340 H\n0.076832 0.742161 0.594660 H\n0.076832 0.757839 0.094660 H\n0.813223 0.402764 0.487323 H\n0.813223 0.097236 0.987323 H\n0.186777 0.597236 0.512677 H\n0.186777 0.902764 0.012677 H\n0.789519 0.367803 0.572737 H\n0.789519 0.132197 0.072737 H\n0.210481 0.632197 0.427263 H\n0.210481 0.867803 0.927263 H\n0.708823 0.309251 0.483186 H\n0.708823 0.190749 0.983186 H\n0.291177 0.690749 0.516814 H\n0.291177 0.809251 0.016814 H\n0.769691 0.098610 0.539240 H\n0.769691 0.401390 0.039240 H\n0.230309 0.901390 0.460760 H\n0.230309 0.598610 0.960760 H\n0.852316 0.140572 0.634660 H\n0.852316 0.359428 0.134660 H\n0.147684 0.859428 0.365340 H\n0.147684 0.640572 0.865340 H\n0.914440 0.057713 0.585398 H\n0.914440 0.442287 0.085398 H\n0.085560 0.942287 0.414602 H\n0.085560 0.557713 0.914602 H\n0.347190 0.217097 0.638019 C\n0.347190 0.282903 0.138019 C\n0.652810 0.782903 0.361981 C\n0.652810 0.717097 0.861981 C\n0.427197 0.140834 0.504355 C\n0.427197 0.359166 0.004355 C\n0.572803 0.859166 0.495645 C\n0.572803 0.640834 0.995645 C\n0.477042 0.360735 0.563947 C\n0.477042 0.139265 0.063947 C\n0.522958 0.639265 0.436053 C\n0.522958 0.860735 0.936053 C\n0.237035 0.295790 0.466789 C\n0.237035 0.204210 0.966789 C\n0.762965 0.704210 0.533211 C\n0.762965 0.795790 0.033211 C\n0.473022 0.163841 0.813272 C\n0.473022 0.336159 0.313272 C\n0.526978 0.836159 0.186728 C\n0.526978 0.663841 0.686728 C\n0.614019 0.174669 0.713570 C\n0.614019 0.325331 0.213570 C\n0.385981 0.825331 0.286430 C\n0.385981 0.674669 0.786430 C\n0.445829 0.999114 0.691750 C\n0.445829 0.500886 0.191750 C\n0.554171 0.000886 0.308250 C\n0.554171 0.499114 0.808250 C\n0.055871 0.279040 0.595703 C\n0.055871 0.220960 0.095703 C\n0.944129 0.720960 0.404297 C\n0.944129 0.779040 0.904297 C\n0.219204 0.373139 0.755801 C\n0.219204 0.126861 0.255801 C\n0.780796 0.626861 0.244199 C\n0.780796 0.873139 0.744199 C\n0.974876 0.317223 0.735886 C\n0.974876 0.182777 0.235886 C\n0.025124 0.682777 0.264114 C\n0.025124 0.817223 0.764114 C\n0.026718 0.495900 0.646975 C\n0.026718 0.004100 0.146975 C\n0.973282 0.504100 0.353025 C\n0.973282 0.995900 0.853025 C\n0.897481 0.195901 0.435071 C\n0.897481 0.304099 0.935071 C\n0.102519 0.804099 0.564929 C\n0.102519 0.695901 0.064929 C\n0.794423 0.338960 0.518684 C\n0.794423 0.161040 0.018684 C\n0.205577 0.661040 0.481316 C\n0.205577 0.838960 0.981316 C\n0.856151 0.122566 0.577998 C\n0.856151 0.377434 0.077998 C\n0.143849 0.877434 0.422002 C\n0.143849 0.622566 0.922002 C\n0.175247 0.087756 0.728051 Cl\n0.175247 0.412244 0.228051 Cl\n0.824753 0.912244 0.271949 Cl\n0.824753 0.587756 0.771949 Cl\n",
"nsites": 232,
"nelements": 5,
"elements": [
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"Sb",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Sb-Si",
"density": 1.1097522935729047,
"density_atomic": 0.08143142710113037,
"volume": 2849.022892744803,
"volume_molar": 7.395352107142924,
"formula_full": "Si16 Sb4 H152 C56 Cl4",
"formula_reduced": "Si4SbH38C14Cl",
"formula_anonymous": "ABC4D14E38",
"energy": -1193.5166865899998,
"energy_per_atom": -5.144468476681034,
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"updated_at": "2021-11-28T01:34:28.287000Z",
"spacegroup": 14
},
{
"id": "mp-4809",
"created_at": "2022-09-04T14:39:49.479059Z",
"structure_string": "Ga2 Hg1 S4\n1.0\n-2.824081 2.824081 5.202360\n2.824081 -2.824081 5.202360\n2.824081 2.824081 -5.202360\nGa Hg S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Hg\n0.136927 0.594159 0.004178 S\n0.867251 0.863073 0.457232 S\n0.405841 0.410019 0.542768 S\n0.589981 0.132749 0.995822 S\n",
"nsites": 7,
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"elements": [
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"S"
],
"chemical_system": "Ga-Hg-S",
"density": 4.685488266695283,
"density_atomic": 0.04217774424035854,
"volume": 165.96430477905744,
"volume_molar": 14.278005778786067,
"formula_full": "Ga2 Hg1 S4",
"formula_reduced": "Ga2HgS4",
"formula_anonymous": "AB2C4",
"energy": -28.70178896,
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"updated_at": "2021-11-28T01:34:34.606000Z",
"spacegroup": 82
},
{
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.370000Z",
"spacegroup": 160
}
]
}