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{
"id": "mp-1193677",
"created_at": "2022-09-04T14:39:42.631953Z",
"structure_string": "Hg6 As4 H4 O16\n1.0\n-5.423563 -4.356312 4.019043\n5.423563 -4.356312 -4.019043\n5.334139 4.356312 5.633350\nHg As H O\n6 4 4 16\ndirect\n0.194130 0.419641 0.918698 Hg\n0.000943 0.275431 0.581302 Hg\n0.805870 0.580359 0.081302 Hg\n0.999057 0.724569 0.418698 Hg\n0.514439 0.764439 0.750000 Hg\n0.485561 0.235561 0.250000 Hg\n0.505937 0.270714 0.632109 As\n0.138605 0.873828 0.867891 As\n0.494063 0.729286 0.367891 As\n0.861395 0.126172 0.132109 As\n0.722291 0.191075 0.827542 H\n0.863534 0.894749 0.672458 H\n0.277709 0.808925 0.172458 H\n0.136466 0.105251 0.327542 H\n0.610018 0.126013 0.697474 O\n0.928539 0.912544 0.802526 O\n0.389982 0.873987 0.302526 O\n0.071461 0.087456 0.197474 O\n0.627936 0.378588 0.518110 O\n0.360478 0.109826 0.981890 O\n0.372064 0.621412 0.481890 O\n0.639522 0.890174 0.018110 O\n0.887298 0.269041 0.011870 O\n0.757171 0.875428 0.488130 O\n0.112702 0.730959 0.988130 O\n0.242829 0.124572 0.511870 O\n0.573854 0.462159 0.808290 O\n0.153869 0.765564 0.691710 O\n0.426146 0.537841 0.191710 O\n0.846131 0.234436 0.308290 O\n",
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{
"id": "mp-11020",
"created_at": "2022-09-04T14:39:43.935304Z",
"structure_string": "Ga2 Ag2 O4\n1.0\n1.518717 -2.630495 0.000000\n1.518717 2.630495 0.000000\n0.000000 0.000000 12.572118\nGa Ag O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.666667 0.333333 0.750000 Ag\n0.333333 0.666667 0.250000 Ag\n0.333333 0.666667 0.419486 O\n0.666667 0.333333 0.919486 O\n0.333333 0.666667 0.080514 O\n0.666667 0.333333 0.580514 O\n",
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"updated_at": "2021-11-28T01:34:26.263000Z",
"spacegroup": 194
},
{
"id": "mp-1197810",
"created_at": "2022-09-04T14:39:42.640858Z",
"structure_string": "Cs6 Dy21 S34 Cl1\n1.0\n9.843576 8.665154 0.000000\n-9.843576 8.665154 0.000000\n0.000000 8.213139 10.232117\nCs Dy S Cl\n6 21 34 1\ndirect\n0.051356 0.805503 0.729702 Cs\n0.805503 0.051356 0.729702 Cs\n0.948644 0.194497 0.270298 Cs\n0.194497 0.948644 0.270298 Cs\n0.768355 0.768355 0.584421 Cs\n0.231645 0.231645 0.415579 Cs\n0.698441 0.301559 0.000000 Dy\n0.301559 0.698441 0.000000 Dy\n0.045312 0.463010 0.751402 Dy\n0.463010 0.045312 0.751402 Dy\n0.954688 0.536990 0.248598 Dy\n0.536990 0.954688 0.248598 Dy\n0.828439 0.427525 0.623222 Dy\n0.427525 0.828439 0.623222 Dy\n0.171561 0.572475 0.376778 Dy\n0.572475 0.171561 0.376778 Dy\n0.900421 0.099579 0.000000 Dy\n0.099579 0.900421 0.000000 Dy\n0.261398 0.465545 0.893309 Dy\n0.465545 0.261398 0.893309 Dy\n0.738602 0.534455 0.106691 Dy\n0.534455 0.738602 0.106691 Dy\n0.399686 0.600314 0.500000 Dy\n0.600314 0.399686 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.243614 0.243614 0.743165 Dy\n0.756386 0.756386 0.256835 Dy\n0.682433 0.682433 0.941714 S\n0.317567 0.317567 0.058286 S\n0.058893 0.058893 0.821131 S\n0.941107 0.941107 0.178869 S\n0.089338 0.290016 0.922697 S\n0.290016 0.089338 0.922697 S\n0.910662 0.709984 0.077303 S\n0.709984 0.910662 0.077303 S\n0.881338 0.485723 0.936147 S\n0.485723 0.881338 0.936147 S\n0.118662 0.514277 0.063853 S\n0.514277 0.118662 0.063853 S\n0.866928 0.273452 0.814408 S\n0.273452 0.866928 0.814408 S\n0.133072 0.726548 0.185592 S\n0.726548 0.133072 0.185592 S\n0.245815 0.632316 0.689412 S\n0.632316 0.245815 0.689412 S\n0.754185 0.367684 0.310588 S\n0.367684 0.754185 0.310588 S\n0.012957 0.607885 0.557967 S\n0.607885 0.012957 0.557967 S\n0.987043 0.392115 0.442033 S\n0.392115 0.987043 0.442033 S\n0.213300 0.422378 0.563356 S\n0.422378 0.213300 0.563356 S\n0.786700 0.577622 0.436644 S\n0.577622 0.786700 0.436644 S\n0.650994 0.449836 0.819243 S\n0.449836 0.650994 0.819243 S\n0.349006 0.550164 0.180757 S\n0.550164 0.349006 0.180757 S\n0.425538 0.425538 0.692217 S\n0.574462 0.574462 0.307783 S\n0.000000 0.000000 0.500000 Cl\n",
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],
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"density": 5.0758331159859535,
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"formula_full": "Cs6 Dy21 S34 Cl1",
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"energy": -388.04978879,
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"updated_at": "2021-11-28T01:34:33.373000Z",
"spacegroup": 12
},
{
"id": "mp-1233753",
"created_at": "2022-09-04T14:39:42.642055Z",
"structure_string": "Mg1 I8 O12 F24\n1.0\n9.189618 -0.055958 0.096728\n-0.102660 8.677680 -3.978514\n0.113143 0.021172 10.047138\nMg I O F\n1 8 12 24\ndirect\n0.579347 0.946532 0.134152 Mg\n0.731132 0.558388 0.901551 I\n0.229144 0.919563 0.069293 I\n0.271359 0.425386 0.066959 I\n0.775490 0.090544 0.960114 I\n0.590062 0.667840 0.301387 I\n0.062849 0.843500 0.698741 I\n0.414622 0.332659 0.680217 I\n0.913005 0.160930 0.322790 I\n0.537031 0.501189 0.759375 O\n0.075147 0.965929 0.201600 O\n0.486196 0.492117 0.204271 O\n0.960869 0.020926 0.808812 O\n0.617168 0.727463 0.149816 O\n0.104507 0.785017 0.843538 O\n0.380307 0.298140 0.843829 O\n0.889460 0.201144 0.143183 O\n0.275980 0.601303 0.050313 O\n0.765620 0.916947 0.991183 O\n0.711823 0.393826 0.937138 O\n0.247006 0.091378 0.042479 O\n0.426024 0.792054 0.375204 F\n0.436999 0.345412 0.499753 F\n0.029206 0.881075 0.532792 F\n0.578955 0.631584 0.470926 F\n0.812017 0.347629 0.419436 F\n0.943581 0.173936 0.520434 F\n0.163495 0.673359 0.562714 F\n0.697189 0.841327 0.423362 F\n0.686180 0.069456 0.306658 F\n0.251774 0.457129 0.708679 F\n0.236737 0.955167 0.713754 F\n0.767978 0.565383 0.262935 F\n0.646681 0.995564 0.793433 F\n0.164329 0.500746 0.246378 F\n0.378828 0.993288 0.235099 F\n0.844900 0.470598 0.729060 F\n0.591900 0.149453 0.081359 F\n0.092042 0.353513 0.968989 F\n0.454296 0.840269 0.969523 F\n0.909456 0.627315 0.004561 F\n0.566691 0.191453 0.618831 F\n0.081446 0.287233 0.357541 F\n0.292257 0.166593 0.572984 F\n0.893200 0.719651 0.644020 F\n",
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{
"id": "mp-1195178",
"created_at": "2022-09-04T14:39:42.668098Z",
"structure_string": "Ba20 La4 Si24\n1.0\n4.885594 0.000000 0.000000\n0.000000 17.329733 0.000000\n0.000000 0.000000 17.991279\nBa La Si\n20 4 24\ndirect\n0.250000 0.068169 0.308375 Ba\n0.250000 0.568169 0.191625 Ba\n0.750000 0.931831 0.691625 Ba\n0.750000 0.431831 0.808375 Ba\n0.250000 0.077243 0.565102 Ba\n0.250000 0.577243 0.934898 Ba\n0.750000 0.922757 0.434898 Ba\n0.750000 0.422757 0.065102 Ba\n0.250000 0.321377 0.231335 Ba\n0.250000 0.821377 0.268665 Ba\n0.750000 0.678623 0.768665 Ba\n0.750000 0.178623 0.731335 Ba\n0.250000 0.341643 0.631017 Ba\n0.250000 0.841643 0.868983 Ba\n0.750000 0.658357 0.368983 Ba\n0.750000 0.158357 0.131017 Ba\n0.250000 0.470383 0.406948 Ba\n0.250000 0.970383 0.093052 Ba\n0.750000 0.529617 0.593052 Ba\n0.750000 0.029617 0.906948 Ba\n0.250000 0.251698 0.432978 La\n0.250000 0.751698 0.067022 La\n0.750000 0.748302 0.567022 La\n0.750000 0.248302 0.932978 La\n0.250000 0.046258 0.775225 Si\n0.250000 0.546258 0.724775 Si\n0.750000 0.953742 0.224775 Si\n0.750000 0.453742 0.275225 Si\n0.250000 0.145253 0.995411 Si\n0.250000 0.645253 0.504589 Si\n0.750000 0.854747 0.004589 Si\n0.750000 0.354747 0.495411 Si\n0.250000 0.155027 0.859783 Si\n0.250000 0.655027 0.640217 Si\n0.750000 0.844973 0.140217 Si\n0.750000 0.344973 0.359783 Si\n0.250000 0.289783 0.823024 Si\n0.250000 0.789783 0.676976 Si\n0.750000 0.710217 0.176976 Si\n0.750000 0.210217 0.323024 Si\n0.250000 0.367346 0.936953 Si\n0.250000 0.867346 0.563047 Si\n0.750000 0.632654 0.063047 Si\n0.750000 0.132654 0.436953 Si\n0.250000 0.777945 0.456966 Si\n0.250000 0.277945 0.043034 Si\n0.750000 0.222055 0.543034 Si\n0.750000 0.722055 0.956966 Si\n",
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{
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{
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"structure_string": "Zn4 In2 I8\n1.0\n7.808606 0.000000 -3.283966\n0.000000 10.501589 0.000000\n-1.812237 0.000000 8.215680\nZn In I\n4 2 8\ndirect\n0.223315 0.250000 0.393170 Zn\n0.776685 0.750000 0.606830 Zn\n0.226863 0.250000 0.927211 Zn\n0.773137 0.750000 0.072789 Zn\n0.864189 0.250000 0.854843 In\n0.135811 0.750000 0.145157 In\n0.495908 0.250000 0.327119 I\n0.504092 0.750000 0.672881 I\n0.991605 0.053820 0.236327 I\n0.008395 0.946180 0.763673 I\n0.008395 0.553820 0.763673 I\n0.991605 0.446180 0.236327 I\n0.446370 0.250000 0.788011 I\n0.553630 0.750000 0.211989 I\n",
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{
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{
"id": "mp-1279432",
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"structure_string": "Mn4 Ag4 O8\n1.0\n-1.484309 -2.847962 0.000318\n-4.435854 2.830360 0.000142\n0.000034 0.000868 -12.559487\nMn Ag O\n4 4 8\ndirect\n0.499078 0.499936 0.499971 Mn\n0.000698 0.000052 0.000011 Mn\n0.999276 0.999947 0.500005 Mn\n0.500872 0.499997 0.999963 Mn\n0.054175 0.311602 0.250119 Ag\n0.554183 0.811575 0.249866 Ag\n0.445798 0.188157 0.750165 Ag\n0.945807 0.688193 0.749879 Ag\n0.041100 0.318906 0.082155 O\n0.539736 0.818908 0.081814 O\n0.461678 0.180992 0.918169 O\n0.960255 0.681013 0.917873 O\n0.459178 0.181303 0.582192 O\n0.960457 0.681302 0.581816 O\n0.038232 0.319087 0.418181 O\n0.539475 0.819031 0.417821 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Ag",
"O"
],
"chemical_system": "Ag-Mn-O",
"density": 6.119881861025985,
"density_atomic": 0.07567522702382883,
"volume": 211.42982491432602,
"volume_molar": 7.9578760406014135,
"formula_full": "Mn4 Ag4 O8",
"formula_reduced": "MnAgO2",
"formula_anonymous": "ABC2",
"energy": -110.49922171,
"energy_per_atom": -6.906201356875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.33122171,
"band_gap": 0.6601999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.051000Z",
"spacegroup": 63
},
{
"id": "mp-510347",
"created_at": "2022-09-04T14:39:42.658027Z",
"structure_string": "In10 S10 Br2\n1.0\n4.003197 0.000000 0.000000\n0.000000 9.238199 0.000000\n0.000000 0.000000 15.137203\nIn S Br\n10 10 2\ndirect\n0.000000 0.887213 0.403130 In\n0.500000 0.112787 0.903130 In\n0.500000 0.606394 0.525747 In\n0.000000 0.393606 0.025747 In\n0.500000 0.185074 0.302138 In\n0.000000 0.814926 0.802138 In\n0.500000 0.479578 0.255886 In\n0.000000 0.520422 0.755886 In\n0.500000 0.860117 0.109437 In\n0.000000 0.139883 0.609437 In\n0.500000 0.701525 0.361342 S\n0.000000 0.298475 0.861342 S\n0.500000 0.434820 0.661912 S\n0.000000 0.565180 0.161912 S\n0.000000 0.770893 0.563579 S\n0.500000 0.229107 0.063579 S\n0.500000 0.059588 0.453745 S\n0.000000 0.940412 0.953745 S\n0.000000 0.028744 0.251338 S\n0.500000 0.971256 0.751338 S\n0.000000 0.402942 0.458426 Br\n0.500000 0.597058 0.958426 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"In",
"S",
"Br"
],
"chemical_system": "Br-In-S",
"density": 4.830963434381517,
"density_atomic": 0.0392991149661786,
"volume": 559.8090445276828,
"volume_molar": 15.323858476667334,
"formula_full": "In10 S10 Br2",
"formula_reduced": "In5S5Br",
"formula_anonymous": "AB5C5",
"energy": -90.31547937,
"energy_per_atom": -4.105249062272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -84.21747937,
"band_gap": 1.1148999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033767,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.530000Z",
"spacegroup": 31
},
{
"id": "mp-753005",
"created_at": "2022-09-04T14:39:42.661001Z",
"structure_string": "Li4 Mn4 F14\n1.0\n4.395305 3.183945 0.000000\n-4.395305 3.183945 0.000000\n0.000000 1.714324 9.671568\nLi Mn F\n4 4 14\ndirect\n0.812566 0.750406 0.706990 Li\n0.750406 0.812566 0.206990 Li\n0.249594 0.187434 0.793010 Li\n0.187434 0.249594 0.293010 Li\n0.697020 0.296069 0.035833 Mn\n0.703931 0.302980 0.464167 Mn\n0.296069 0.697020 0.535833 Mn\n0.302980 0.703931 0.964167 Mn\n0.665174 0.954120 0.571472 F\n0.885819 0.495214 0.613513 F\n0.599199 0.630128 0.873876 F\n0.954120 0.665174 0.071472 F\n0.164259 0.835741 0.750000 F\n0.495214 0.885819 0.113513 F\n0.630128 0.599199 0.373876 F\n0.369872 0.400801 0.626124 F\n0.504786 0.114181 0.886487 F\n0.835741 0.164259 0.250000 F\n0.045880 0.334826 0.928528 F\n0.400801 0.369872 0.126124 F\n0.114181 0.504786 0.386487 F\n0.334826 0.045880 0.428528 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.14994421942192,
"density_atomic": 0.08127205127888734,
"volume": 270.69576384268163,
"volume_molar": 7.409854513619761,
"formula_full": "Li4 Mn4 F14",
"formula_reduced": "Li2Mn2F7",
"formula_anonymous": "A2B2C7",
"energy": -134.49712341999998,
"energy_per_atom": -6.113505609999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.35712342,
"band_gap": 0.1708,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.000826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.726000Z",
"spacegroup": 15
},
{
"id": "mp-22870",
"created_at": "2022-09-04T14:39:42.666266Z",
"structure_string": "In2 Br2\n1.0\n2.305499 -6.309095 0.000000\n2.305499 6.309095 0.000000\n0.000000 0.000000 4.692583\nIn Br\n2 2\ndirect\n0.390452 0.609548 0.750000 In\n0.609548 0.390452 0.250000 In\n0.148545 0.851455 0.750000 Br\n0.851455 0.148545 0.250000 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"In",
"Br"
],
"chemical_system": "Br-In",
"density": 4.7371828792103825,
"density_atomic": 0.029301241887743208,
"volume": 136.51298519443338,
"volume_molar": 20.55251031021685,
"formula_full": "In2 Br2",
"formula_reduced": "InBr",
"formula_anonymous": "AB",
"energy": -12.53148586,
"energy_per_atom": -3.132871465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.46348586,
"band_gap": 1.2571,
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"is_magnetic": false,
"total_magnetization": 0.0013348,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.515000Z",
"spacegroup": 63
}
]
}