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{
"id": "mp-770101",
"created_at": "2022-09-04T14:47:13.781106Z",
"structure_string": "Li5 Mn1 O5\n1.0\n-0.000287 3.923545 -0.000161\n-4.758611 1.961913 -0.010454\n-1.882200 0.000387 5.467526\nLi Mn O\n5 1 5\ndirect\n0.678091 0.643908 0.879971 Li\n0.690997 0.609569 0.346943 Li\n0.288443 0.414474 0.683395 Li\n0.309741 0.380494 0.151160 Li\n0.996995 0.011152 0.515048 Li\n0.991801 0.012090 0.015447 Mn\n0.135187 0.727523 0.842684 O\n0.491671 0.011874 0.015255 O\n0.145082 0.703422 0.328732 O\n0.836503 0.320158 0.701816 O\n0.850577 0.296515 0.187681 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 2.7574971443271776,
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"volume": 102.15565320232255,
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"formula_full": "Li5 Mn1 O5",
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"spacegroup": 12
},
{
"id": "mp-1217183",
"created_at": "2022-09-04T14:47:08.610568Z",
"structure_string": "Ti3 Cu1 Sn1\n1.0\n-2.352003 -4.073514 0.000000\n-4.704005 0.000000 0.000000\n0.000000 0.000000 -5.076873\nTi Cu Sn\n3 1 1\ndirect\n0.000048 0.999976 0.483036 Ti\n0.000048 0.999976 0.016964 Ti\n0.333263 0.333368 0.250000 Ti\n0.333422 0.333289 0.750000 Cu\n0.666618 0.666691 0.250000 Sn\n",
"nsites": 5,
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"Cu",
"Sn"
],
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"density": 5.562152153758446,
"density_atomic": 0.05139687533188799,
"volume": 97.28217849262651,
"volume_molar": 11.716939446440831,
"formula_full": "Ti3 Cu1 Sn1",
"formula_reduced": "Ti3CuSn",
"formula_anonymous": "ABC3",
"energy": -30.85867231,
"energy_per_atom": -6.171734462,
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"updated_at": "2021-11-28T01:37:55.681000Z",
"spacegroup": 187
},
{
"id": "mp-1182309",
"created_at": "2022-09-04T14:47:08.241043Z",
"structure_string": "Ca2 B4 O20\n1.0\n3.107100 7.914747 0.000000\n-3.107100 7.914747 0.000000\n0.000000 3.147799 8.278944\nCa B O\n2 4 20\ndirect\n0.929949 0.070051 0.750000 Ca\n0.070051 0.929949 0.250000 Ca\n0.294677 0.602966 0.944289 B\n0.397034 0.705323 0.555711 B\n0.705323 0.397034 0.055711 B\n0.602966 0.294677 0.444289 B\n0.099618 0.719914 0.893835 O\n0.280086 0.900382 0.606165 O\n0.900382 0.280086 0.106165 O\n0.719914 0.099618 0.393835 O\n0.494044 0.365814 0.931441 O\n0.634186 0.505956 0.568559 O\n0.505956 0.634186 0.068559 O\n0.365814 0.494044 0.431441 O\n0.053872 0.579317 0.273039 O\n0.420683 0.946128 0.226961 O\n0.946128 0.420683 0.726961 O\n0.579317 0.053872 0.773039 O\n0.292141 0.735925 0.011744 O\n0.264075 0.707859 0.488256 O\n0.707859 0.264075 0.988256 O\n0.735925 0.292141 0.511744 O\n0.564685 0.956351 0.201623 O\n0.043649 0.435315 0.298377 O\n0.435315 0.043649 0.798377 O\n0.956351 0.564685 0.701623 O\n",
"nsites": 26,
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"elements": [
"Ca",
"B",
"O"
],
"chemical_system": "B-Ca-O",
"density": 1.8081556967363959,
"density_atomic": 0.06385224030942234,
"volume": 407.19009817049937,
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"formula_full": "Ca2 B4 O20",
"formula_reduced": "Ca(BO5)2",
"formula_anonymous": "AB2C10",
"energy": -164.33852216,
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"updated_at": "2021-11-28T01:37:55.681000Z",
"spacegroup": 15
},
{
"id": "mp-1225075",
"created_at": "2022-09-04T14:47:07.332305Z",
"structure_string": "Fe9 B4 Rh3\n1.0\n6.878050 0.000000 0.000000\n0.000000 4.495654 0.000000\n0.000000 0.022102 5.459183\nFe B Rh\n9 4 3\ndirect\n0.314410 0.646457 0.673163 Fe\n0.687919 0.860692 0.180216 Fe\n0.807751 0.357535 0.326677 Fe\n0.193365 0.142663 0.821507 Fe\n0.192249 0.357535 0.326677 Fe\n0.806635 0.142663 0.821507 Fe\n0.685590 0.646457 0.673163 Fe\n0.312081 0.860692 0.180216 Fe\n0.500000 0.124029 0.526102 Fe\n0.500000 0.920516 0.879817 B\n0.500000 0.572907 0.377410 B\n0.000000 0.080544 0.118295 B\n0.000000 0.420822 0.622056 B\n0.500000 0.366237 0.026923 Rh\n0.000000 0.870040 0.473396 Rh\n0.000000 0.630211 0.972875 Rh\n",
"nsites": 16,
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"elements": [
"Fe",
"B",
"Rh"
],
"chemical_system": "B-Fe-Rh",
"density": 8.40637177098485,
"density_atomic": 0.09478380131799086,
"volume": 168.80521542200535,
"volume_molar": 6.353554801833993,
"formula_full": "Fe9 B4 Rh3",
"formula_reduced": "Fe9B4Rh3",
"formula_anonymous": "A3B4C9",
"energy": -128.43301206,
"energy_per_atom": -8.02706325375,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:55.679000Z",
"spacegroup": 6
},
{
"id": "mp-1025348",
"created_at": "2022-09-04T14:47:14.101736Z",
"structure_string": "Tl1 P1 Pd5\n1.0\n4.004247 0.000000 0.000000\n0.000000 4.004247 0.000000\n0.000000 0.000000 7.115737\nTl P Pd\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.696858 Pd\n0.000000 0.500000 0.696858 Pd\n0.500000 0.000000 0.303142 Pd\n0.000000 0.500000 0.303142 Pd\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tl",
"P",
"Pd"
],
"chemical_system": "P-Pd-Tl",
"density": 11.169701789859817,
"density_atomic": 0.06135308911171854,
"volume": 114.09368462692433,
"volume_molar": 9.815546123576949,
"formula_full": "Tl1 P1 Pd5",
"formula_reduced": "TlPPd5",
"formula_anonymous": "ABC5",
"energy": -36.60560287,
"energy_per_atom": -5.229371838571429,
"energy_above_hull": null,
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"energy_uncorrected": -36.60560287,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:55.678000Z",
"spacegroup": 123
},
{
"id": "mp-1198885",
"created_at": "2022-09-04T14:47:08.591480Z",
"structure_string": "Sb16 P8 H24 C32 F160\n1.0\n14.164034 -0.000000 0.000000\n0.000000 14.547527 0.000000\n0.000000 0.000000 18.679194\nSb P H C F\n16 8 24 32 160\ndirect\n0.384308 0.481395 0.121835 Sb\n0.884308 0.018605 0.878165 Sb\n0.615692 0.981395 0.378165 Sb\n0.115692 0.518605 0.621835 Sb\n0.615692 0.518605 0.878165 Sb\n0.115692 0.981395 0.121835 Sb\n0.384308 0.018605 0.621835 Sb\n0.884308 0.481395 0.378165 Sb\n0.098903 0.523114 0.130193 Sb\n0.598903 0.976886 0.869807 Sb\n0.901097 0.023114 0.369807 Sb\n0.401097 0.476886 0.630193 Sb\n0.901097 0.476886 0.869807 Sb\n0.401097 0.023114 0.130193 Sb\n0.098903 0.976886 0.630193 Sb\n0.598903 0.523114 0.369807 Sb\n0.246903 0.209051 0.874400 P\n0.746903 0.290949 0.125600 P\n0.753097 0.709051 0.625600 P\n0.253097 0.790949 0.374400 P\n0.753097 0.790949 0.125600 P\n0.253097 0.709051 0.874400 P\n0.246903 0.290949 0.374400 P\n0.746903 0.209051 0.625600 P\n0.174664 0.063692 0.881072 H\n0.674664 0.436308 0.118928 H\n0.825336 0.563692 0.618928 H\n0.325336 0.936308 0.381072 H\n0.825336 0.936308 0.118928 H\n0.325336 0.563692 0.881072 H\n0.174664 0.436308 0.381072 H\n0.674664 0.063692 0.618928 H\n0.280779 0.063378 0.826228 H\n0.780779 0.436622 0.173772 H\n0.719221 0.563378 0.673772 H\n0.219221 0.936622 0.326228 H\n0.719221 0.936622 0.173772 H\n0.219221 0.563378 0.826228 H\n0.280779 0.436622 0.326228 H\n0.780779 0.063378 0.673772 H\n0.291200 0.066127 0.922708 H\n0.791200 0.433873 0.077292 H\n0.708800 0.566127 0.577292 H\n0.208800 0.933873 0.422708 H\n0.708800 0.933873 0.077292 H\n0.208800 0.566127 0.922708 H\n0.291200 0.433873 0.422708 H\n0.791200 0.066127 0.577292 H\n0.184717 0.260678 0.955325 C\n0.684717 0.239322 0.044675 C\n0.815283 0.760678 0.544675 C\n0.315283 0.739322 0.455325 C\n0.815283 0.739322 0.044675 C\n0.315283 0.760678 0.955325 C\n0.184717 0.239322 0.455325 C\n0.684717 0.260678 0.544675 C\n0.370970 0.259428 0.874498 C\n0.870970 0.240572 0.125502 C\n0.629030 0.759428 0.625502 C\n0.129030 0.740572 0.374498 C\n0.629030 0.740572 0.125502 C\n0.129030 0.759428 0.874498 C\n0.370970 0.240572 0.374498 C\n0.870970 0.259428 0.625502 C\n0.186109 0.257324 0.791596 C\n0.686109 0.242676 0.208404 C\n0.813891 0.757324 0.708404 C\n0.313891 0.742676 0.291596 C\n0.813891 0.742676 0.208404 C\n0.313891 0.757324 0.791596 C\n0.186109 0.242676 0.291596 C\n0.686109 0.257324 0.708404 C\n0.248261 0.087292 0.876340 C\n0.748261 0.412708 0.123660 C\n0.751739 0.587292 0.623660 C\n0.251739 0.912708 0.376340 C\n0.751739 0.912708 0.123660 C\n0.251739 0.587292 0.876340 C\n0.248261 0.412708 0.376340 C\n0.748261 0.087292 0.623660 C\n0.513100 0.443879 0.118153 F\n0.013100 0.056121 0.881847 F\n0.486900 0.943879 0.381847 F\n0.986900 0.556121 0.618153 F\n0.486900 0.556121 0.881847 F\n0.986900 0.943879 0.118153 F\n0.513100 0.056121 0.618153 F\n0.013100 0.443879 0.381847 F\n0.337410 0.364469 0.094416 F\n0.837410 0.135531 0.905584 F\n0.662590 0.864469 0.405584 F\n0.162590 0.635531 0.594416 F\n0.662590 0.635531 0.905584 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"nsites": 240,
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"elements": [
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"P",
"H",
"C",
"F"
],
"chemical_system": "C-F-H-P-Sb",
"density": 2.435114282541371,
"density_atomic": 0.0623558173920247,
"volume": 3848.8790627367507,
"volume_molar": 9.657704785007327,
"formula_full": "Sb16 P8 H24 C32 F160",
"formula_reduced": "Sb2PH3(CF5)4",
"formula_anonymous": "AB2C3D4E20",
"energy": -1264.12939823,
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"updated_at": "2021-11-28T01:37:55.675000Z",
"spacegroup": 61
},
{
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