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{
"id": "mp-2125",
"created_at": "2022-09-04T14:41:47.529779Z",
"structure_string": "Te8 O16\n1.0\n5.599178 0.000000 0.000000\n0.000000 5.747725 0.000000\n0.000000 0.000000 12.284664\nTe O\n8 16\ndirect\n0.529702 0.121241 0.383588 Te\n0.029702 0.378759 0.616412 Te\n0.470298 0.621241 0.116412 Te\n0.970298 0.878759 0.883588 Te\n0.470298 0.878759 0.616412 Te\n0.970298 0.621241 0.383588 Te\n0.529702 0.378759 0.883588 Te\n0.029702 0.121241 0.116412 Te\n0.722605 0.412668 0.332069 O\n0.222605 0.087332 0.667931 O\n0.277395 0.912668 0.167931 O\n0.777395 0.587332 0.832069 O\n0.277395 0.587332 0.667931 O\n0.777395 0.912668 0.332069 O\n0.722605 0.087332 0.832069 O\n0.222605 0.412668 0.167931 O\n0.355679 0.661703 0.969602 O\n0.855679 0.838297 0.030398 O\n0.644321 0.161703 0.530398 O\n0.144321 0.338297 0.469602 O\n0.644321 0.338297 0.030398 O\n0.144321 0.161703 0.969602 O\n0.355679 0.838297 0.469602 O\n0.855679 0.661703 0.530398 O\n",
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"updated_at": "2021-11-28T01:35:25.365000Z",
"spacegroup": 61
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{
"id": "mp-9789",
"created_at": "2022-09-04T14:41:51.361968Z",
"structure_string": "Ca4 P4 S12\n1.0\n7.356015 0.000000 0.000000\n0.000000 6.624645 0.000000\n0.000000 6.261148 9.264406\nCa P S\n4 4 12\ndirect\n0.619469 0.714154 0.247654 Ca\n0.119469 0.285846 0.252346 Ca\n0.380531 0.285846 0.752346 Ca\n0.880531 0.714154 0.747654 Ca\n0.608656 0.364842 0.066122 P\n0.108656 0.635158 0.433878 P\n0.391344 0.635158 0.933878 P\n0.891344 0.364842 0.566122 P\n0.693939 0.579213 0.568048 S\n0.193939 0.420787 0.931952 S\n0.306061 0.420787 0.431952 S\n0.806061 0.579213 0.068048 S\n0.006472 0.116640 0.759368 S\n0.506472 0.883360 0.740632 S\n0.993528 0.883360 0.240632 S\n0.493528 0.116640 0.259368 S\n0.806192 0.226510 0.452818 S\n0.306192 0.773490 0.047182 S\n0.193808 0.773490 0.547182 S\n0.693808 0.226510 0.952818 S\n",
"nsites": 20,
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"elements": [
"Ca",
"P",
"S"
],
"chemical_system": "Ca-P-S",
"density": 2.460616950569083,
"density_atomic": 0.04430035434076095,
"volume": 451.463657517473,
"volume_molar": 13.59388846797327,
"formula_full": "Ca4 P4 S12",
"formula_reduced": "CaPS3",
"formula_anonymous": "ABC3",
"energy": -106.46595543,
"energy_per_atom": -5.3232977715,
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"band_gap": 3.0848000000000004,
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"updated_at": "2021-11-28T01:35:33.625000Z",
"spacegroup": 14
},
{
"id": "mp-29107",
"created_at": "2022-09-04T14:41:34.095125Z",
"structure_string": "Rb8 Hg12 Te16\n1.0\n7.411568 0.000000 0.000000\n0.000000 12.618555 0.000000\n0.000000 0.000000 14.902878\nRb Hg Te\n8 12 16\ndirect\n0.835359 0.635419 0.958328 Rb\n0.835359 0.364581 0.541672 Rb\n0.664641 0.135419 0.041672 Rb\n0.664641 0.864581 0.458328 Rb\n0.164641 0.364581 0.041672 Rb\n0.164641 0.635419 0.458328 Rb\n0.335359 0.864581 0.958328 Rb\n0.335359 0.135419 0.541672 Rb\n0.101030 0.000000 0.750000 Hg\n0.398970 0.500000 0.250000 Hg\n0.898970 0.000000 0.250000 Hg\n0.601030 0.500000 0.750000 Hg\n0.160442 0.658931 0.745745 Hg\n0.160442 0.341069 0.754255 Hg\n0.339558 0.158931 0.254255 Hg\n0.339558 0.841069 0.245745 Hg\n0.839558 0.341069 0.254255 Hg\n0.839558 0.658931 0.245745 Hg\n0.660442 0.841069 0.745745 Hg\n0.660442 0.158931 0.754255 Hg\n0.355057 0.578389 0.887757 Te\n0.355057 0.421611 0.612243 Te\n0.144943 0.078389 0.112243 Te\n0.144943 0.921611 0.387757 Te\n0.830412 0.346413 0.841888 Te\n0.830412 0.653587 0.658112 Te\n0.669588 0.846413 0.158112 Te\n0.669588 0.153587 0.341888 Te\n0.169588 0.653587 0.158112 Te\n0.169588 0.346413 0.341888 Te\n0.330412 0.153587 0.841888 Te\n0.330412 0.846413 0.658112 Te\n0.855057 0.078389 0.612243 Te\n0.855057 0.921611 0.887757 Te\n0.644943 0.578389 0.387757 Te\n0.644943 0.421611 0.112243 Te\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Hg",
"Te"
],
"chemical_system": "Hg-Rb-Te",
"density": 6.114791039237482,
"density_atomic": 0.02582929973347509,
"volume": 1393.7660088145385,
"volume_molar": 23.315153032179314,
"formula_full": "Rb8 Hg12 Te16",
"formula_reduced": "Rb2Hg3Te4",
"formula_anonymous": "A2B3C4",
"energy": -86.44362199999999,
"energy_per_atom": -2.401211722222222,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -79.691622,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.498000Z",
"spacegroup": 60
},
{
"id": "mp-1215451",
"created_at": "2022-09-04T14:41:59.722784Z",
"structure_string": "Zn1 Cd1 Se2\n1.0\n-2.112616 -3.658854 -0.000004\n-2.112616 3.658854 0.000004\n0.000000 -0.000007 -6.925334\nZn Cd Se\n1 1 2\ndirect\n0.666678 0.333322 0.000126 Zn\n0.333328 0.666672 0.497138 Cd\n0.333324 0.666676 0.108540 Se\n0.666670 0.333330 0.642196 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Cd",
"Se"
],
"chemical_system": "Cd-Se-Zn",
"density": 5.2073386178070225,
"density_atomic": 0.03736144177310401,
"volume": 107.06224947880747,
"volume_molar": 16.11859841109038,
"formula_full": "Zn1 Cd1 Se2",
"formula_reduced": "ZnCdSe2",
"formula_anonymous": "ABC2",
"energy": -12.6736242,
"energy_per_atom": -3.16840605,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -11.7296242,
"band_gap": 0.6856999999999999,
"is_gap_direct": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.428000Z",
"spacegroup": 156
},
{
"id": "mp-1214014",
"created_at": "2022-09-04T14:41:35.306414Z",
"structure_string": "Cs8 Na4 U4 Br24\n1.0\n11.687164 0.000000 0.000000\n0.000000 11.687164 0.000000\n0.000000 0.000000 11.687164\nCs Na U Br\n8 4 4 24\ndirect\n0.249147 0.249147 0.249147 Cs\n0.750853 0.750853 0.750853 Cs\n0.250853 0.750853 0.749147 Cs\n0.750853 0.749147 0.250853 Cs\n0.749147 0.249147 0.250853 Cs\n0.249147 0.250853 0.749147 Cs\n0.749147 0.250853 0.750853 Cs\n0.250853 0.749147 0.249147 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.993154 0.247303 0.006632 Br\n0.006846 0.752697 0.993368 Br\n0.506846 0.752697 0.506632 Br\n0.006846 0.747303 0.493368 Br\n0.006632 0.993154 0.247303 Br\n0.493154 0.247303 0.493368 Br\n0.993154 0.252697 0.506632 Br\n0.993368 0.006846 0.752697 Br\n0.493154 0.252697 0.993368 Br\n0.506632 0.506846 0.752697 Br\n0.506846 0.747303 0.006632 Br\n0.493368 0.493154 0.247303 Br\n0.493368 0.006846 0.747303 Br\n0.506632 0.993154 0.252697 Br\n0.993368 0.493154 0.252697 Br\n0.006632 0.506846 0.747303 Br\n0.247303 0.006632 0.993154 Br\n0.752697 0.993368 0.006846 Br\n0.747303 0.493368 0.006846 Br\n0.252697 0.506632 0.993154 Br\n0.252697 0.993368 0.493154 Br\n0.747303 0.006632 0.506846 Br\n0.752697 0.506632 0.506846 Br\n0.247303 0.493368 0.493154 Br\n",
"nsites": 40,
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"elements": [
"Cs",
"Na",
"U",
"Br"
],
"chemical_system": "Br-Cs-Na-U",
"density": 4.1868665020895595,
"density_atomic": 0.025057202132338616,
"volume": 1596.347420942753,
"volume_molar": 24.033572176950575,
"formula_full": "Cs8 Na4 U4 Br24",
"formula_reduced": "Cs2NaUBr6",
"formula_anonymous": "ABC2D6",
"energy": -173.65805609,
"energy_per_atom": -4.34145140225,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:27.702000Z",
"spacegroup": 205
},
{
"id": "mp-21926",
"created_at": "2022-09-04T14:41:34.108195Z",
"structure_string": "Sr8 Fe16 O32\n1.0\n11.030961 0.000000 0.000000\n0.000000 8.246906 0.000000\n0.000000 7.912649 9.342483\nSr Fe O\n8 16 32\ndirect\n0.390192 0.721074 0.273207 Sr\n0.890192 0.278926 0.226793 Sr\n0.609808 0.278926 0.726793 Sr\n0.109808 0.721074 0.773207 Sr\n0.846562 0.702937 0.298431 Sr\n0.346562 0.297063 0.201569 Sr\n0.153438 0.297063 0.701569 Sr\n0.653438 0.702937 0.798431 Sr\n0.612079 0.663319 0.094380 Fe\n0.112079 0.336681 0.405620 Fe\n0.387921 0.336681 0.905620 Fe\n0.887921 0.663319 0.594380 Fe\n0.387104 0.757970 0.568892 Fe\n0.887104 0.242030 0.931108 Fe\n0.612896 0.242030 0.431108 Fe\n0.112896 0.757970 0.068892 Fe\n0.636047 0.103482 0.092313 Fe\n0.136047 0.896518 0.407687 Fe\n0.363953 0.896518 0.907687 Fe\n0.863953 0.103482 0.592313 Fe\n0.639120 0.844946 0.432218 Fe\n0.139120 0.155054 0.067782 Fe\n0.360880 0.155054 0.567782 Fe\n0.860880 0.844946 0.932218 Fe\n0.480210 0.746513 0.442489 O\n0.980210 0.253487 0.057511 O\n0.519790 0.253487 0.557511 O\n0.019790 0.746513 0.942489 O\n0.523786 0.799838 0.920499 O\n0.023786 0.200162 0.579501 O\n0.476214 0.200162 0.079501 O\n0.976214 0.799838 0.420499 O\n0.216576 0.680298 0.587888 O\n0.716576 0.319702 0.912112 O\n0.783424 0.319702 0.412112 O\n0.283424 0.680298 0.087888 O\n0.759092 0.597203 0.046391 O\n0.259092 0.402797 0.453609 O\n0.240908 0.402797 0.953609 O\n0.740908 0.597203 0.546391 O\n0.530383 0.417008 0.252004 O\n0.030383 0.582992 0.247996 O\n0.469617 0.582992 0.747996 O\n0.969617 0.417008 0.752004 O\n0.724064 0.034138 0.252831 O\n0.224064 0.965862 0.247169 O\n0.275936 0.965862 0.747169 O\n0.775936 0.034138 0.752831 O\n0.864248 0.949073 0.030520 O\n0.364248 0.050927 0.469480 O\n0.135752 0.050927 0.969480 O\n0.635752 0.949073 0.530520 O\n0.889465 0.824178 0.655982 O\n0.389465 0.175822 0.844018 O\n0.110535 0.175822 0.344018 O\n0.610535 0.824178 0.155982 O\n",
"nsites": 56,
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],
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"density": 4.115624740182445,
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"volume": 849.8978093193282,
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"formula_full": "Sr8 Fe16 O32",
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"updated_at": "2021-11-28T01:35:25.856000Z",
"spacegroup": 14
},
{
"id": "mp-1222411",
"created_at": "2022-09-04T14:41:29.279099Z",
"structure_string": "Li2 Ca4 Cu2 N4\n1.0\n5.303525 0.000000 0.000000\n0.000000 5.303525 0.000000\n0.000000 0.000000 6.629185\nLi Ca Cu N\n2 4 2 4\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.250000 Ca\n0.500000 0.000000 0.750000 Ca\n0.000000 0.500000 0.750000 Ca\n0.500000 0.000000 0.250000 Ca\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.248164 0.751836 0.500000 N\n0.751836 0.248164 0.500000 N\n0.251836 0.251836 0.000000 N\n0.748164 0.748164 0.000000 N\n",
"nsites": 12,
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],
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"volume": 186.46158851929184,
"volume_molar": 9.357482769969796,
"formula_full": "Li2 Ca4 Cu2 N4",
"formula_reduced": "LiCa2CuN2",
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"updated_at": "2021-11-28T01:35:22.747000Z",
"spacegroup": 136
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{
"id": "mp-1032331",
"created_at": "2022-09-04T14:41:47.907035Z",
"structure_string": "Mg6 Cr1 Cu1 O8\n1.0\n8.585891 0.000000 0.000000\n0.000000 4.262869 0.000000\n0.000000 0.000000 4.262869\nMg Cr Cu O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249210 0.000000 0.500000 Mg\n0.750790 0.000000 0.500000 Mg\n0.249210 0.500000 0.000000 Mg\n0.750790 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cu\n0.261176 0.000000 0.000000 O\n0.738824 0.000000 0.000000 O\n0.243822 0.500000 0.500000 O\n0.756178 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",
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"volume": 156.02325867274823,
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"formula_full": "Mg6 Cr1 Cu1 O8",
"formula_reduced": "Mg6CrCuO8",
"formula_anonymous": "ABC6D8",
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{
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