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{
"id": "mp-1096099",
"created_at": "2022-09-04T14:47:05.578086Z",
"structure_string": "Li1 Tl1 Ag2\n1.0\n-5.507559 6.036578 8.534351\n5.507559 -6.036578 8.534351\n5.507559 6.036578 -8.534351\nLi Tl Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Tl\n0.000000 0.237657 0.237657 Ag\n0.000000 0.762343 0.762343 Ag\n",
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"elements": [
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"density_atomic": 0.0035243540035292844,
"volume": 1134.9597673770581,
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{
"id": "mp-1184105",
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"chemical_system": "Dy-Hg-Tl",
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"formula_full": "Dy2 Tl1 Hg1",
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"updated_at": "2021-11-28T01:37:59.832000Z",
"spacegroup": 225
},
{
"id": "mp-759996",
"created_at": "2022-09-04T14:47:05.373516Z",
"structure_string": "Li8 Mn8 O4 F16\n1.0\n4.020276 0.000000 0.000000\n-0.002638 8.491562 0.000000\n-0.010609 -2.002602 13.574967\nLi Mn O F\n8 8 4 16\ndirect\n0.736955 0.210635 0.989348 Li\n0.244186 0.405712 0.942610 Li\n0.746572 0.588117 0.554931 Li\n0.766156 0.215121 0.501353 Li\n0.240598 0.793691 0.511950 Li\n0.254784 0.414583 0.433316 Li\n0.752455 0.584399 0.047502 Li\n0.258902 0.785045 0.019442 Li\n0.745428 0.394784 0.760074 Mn\n0.737970 0.962769 0.664508 Mn\n0.235140 0.005656 0.842762 Mn\n0.245555 0.668097 0.718580 Mn\n0.754280 0.367872 0.269195 Mn\n0.763672 0.965666 0.158524 Mn\n0.265087 0.020374 0.334176 Mn\n0.254572 0.648061 0.234456 Mn\n0.238520 0.914075 0.691507 O\n0.745583 0.603945 0.704182 O\n0.262815 0.902663 0.188895 O\n0.254368 0.424304 0.287329 O\n0.238929 0.182310 0.967016 F\n0.745217 0.412896 0.936454 F\n0.245559 0.388095 0.798092 F\n0.251482 0.780294 0.878774 F\n0.752623 0.204173 0.640345 F\n0.735836 0.080495 0.836167 F\n0.247519 0.585997 0.546857 F\n0.260356 0.175194 0.466505 F\n0.742579 0.819447 0.527077 F\n0.753925 0.407495 0.446604 F\n0.245936 0.796710 0.375498 F\n0.748061 0.200084 0.129177 F\n0.754361 0.606915 0.193269 F\n0.764482 0.101744 0.321620 F\n0.252116 0.574257 0.054297 F\n0.757423 0.808325 0.027610 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.0922875816207704,
"density_atomic": 0.07768197597375213,
"volume": 463.4279644503893,
"volume_molar": 7.752301205668112,
"formula_full": "Li8 Mn8 O4 F16",
"formula_reduced": "Li2Mn2OF4",
"formula_anonymous": "AB2C2D4",
"energy": -237.82067466,
"energy_per_atom": -6.606129851666667,
"energy_above_hull": null,
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"energy_uncorrected": -214.33667466,
"band_gap": 1.6239,
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"is_magnetic": true,
"total_magnetization": 40.0000002,
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"updated_at": "2021-11-28T01:37:53.455000Z",
"spacegroup": 1
},
{
"id": "mp-767671",
"created_at": "2022-09-04T14:47:05.374102Z",
"structure_string": "Li6 V2 F12\n1.0\n2.712793 4.841254 0.000000\n-2.712793 4.841254 0.000000\n0.000000 1.222783 10.019238\nLi V F\n6 2 12\ndirect\n0.678823 0.110030 0.050787 Li\n0.110030 0.678823 0.550787 Li\n0.466252 0.715203 0.947473 Li\n0.004848 0.366015 0.178426 Li\n0.366015 0.004848 0.678426 Li\n0.715203 0.466252 0.447473 Li\n0.041708 0.637476 0.850881 V\n0.637476 0.041708 0.350881 V\n0.424984 0.396746 0.930066 F\n0.564908 0.848843 0.513651 F\n0.105686 0.385670 0.710763 F\n0.385670 0.105686 0.210763 F\n0.175469 0.803931 0.702990 F\n0.043553 0.921514 0.953973 F\n0.921514 0.043553 0.453973 F\n0.803931 0.175469 0.202990 F\n0.632434 0.860839 0.806437 F\n0.860839 0.632434 0.306437 F\n0.848843 0.564908 0.013651 F\n0.396746 0.424984 0.430066 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.3441219582136346,
"density_atomic": 0.07599600837837599,
"volume": 263.17171686731416,
"volume_molar": 7.924285615129161,
"formula_full": "Li6 V2 F12",
"formula_reduced": "Li3VF6",
"formula_anonymous": "AB3C6",
"energy": -115.39366157,
"energy_per_atom": -5.7696830785,
"energy_above_hull": null,
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"total_magnetization": 4.0000666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.883000Z",
"spacegroup": 9
},
{
"id": "mp-40204",
"created_at": "2022-09-04T14:47:05.383569Z",
"structure_string": "K1 Zr1 Tl2 O1 F5\n1.0\n-3.253764 3.253764 4.727188\n3.253764 -3.253764 4.727188\n3.253764 3.253764 -4.727188\nK Zr Tl O F\n1 1 2 1 5\ndirect\n0.500815 0.500815 0.000000 K\n0.018266 0.018266 0.000000 Zr\n0.757626 0.257626 0.500000 Tl\n0.257626 0.757626 0.500000 Tl\n0.220230 0.220230 0.000000 O\n0.216005 0.766658 0.000000 F\n0.216005 0.216005 0.449347 F\n0.766658 0.766658 0.550653 F\n0.766658 0.216005 0.000000 F\n0.780110 0.780110 0.000000 F\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Zr",
"Tl",
"O",
"F"
],
"chemical_system": "F-K-O-Tl-Zr",
"density": 5.392388181549081,
"density_atomic": 0.04995339787071975,
"volume": 200.18658241988206,
"volume_molar": 12.05551777595871,
"formula_full": "K1 Zr1 Tl2 O1 F5",
"formula_reduced": "KZrTl2OF5",
"formula_anonymous": "ABCD2E5",
"energy": -58.37196243,
"energy_per_atom": -5.837196243,
"energy_above_hull": null,
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"energy_uncorrected": -55.37496243,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.934000Z",
"spacegroup": 107
},
{
"id": "mp-1018705",
"created_at": "2022-09-04T14:47:05.389422Z",
"structure_string": "Gd2 Cu2 Pb2\n1.0\n2.325439 -4.027779 0.000000\n2.325439 4.027779 0.000000\n0.000000 0.000000 7.498245\nGd Cu Pb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n",
"nsites": 6,
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"elements": [
"Gd",
"Cu",
"Pb"
],
"chemical_system": "Cu-Gd-Pb",
"density": 10.119489311737839,
"density_atomic": 0.04271604576374127,
"volume": 140.46243964587634,
"volume_molar": 14.098076384007864,
"formula_full": "Gd2 Cu2 Pb2",
"formula_reduced": "GdCuPb",
"formula_anonymous": "ABC",
"energy": -45.9135279,
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"updated_at": "2021-11-28T01:37:57.800000Z",
"spacegroup": 194
},
{
"id": "mp-1094656",
"created_at": "2022-09-04T14:47:05.408793Z",
"structure_string": "Mg4 Ga2\n1.0\n2.719795 -4.710824 0.000000\n2.719795 4.710824 0.000000\n0.000000 0.000000 4.857629\nMg Ga\n4 2\ndirect\n0.341333 0.000000 0.000000 Mg\n0.658667 0.658667 0.000000 Mg\n0.000000 0.341333 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 3.1571671822166634,
"density_atomic": 0.048201867224016384,
"volume": 124.47650569458696,
"volume_molar": 12.493583976762405,
"formula_full": "Mg4 Ga2",
"formula_reduced": "Mg2Ga",
"formula_anonymous": "AB2",
"energy": -12.850867399999998,
"energy_per_atom": -2.1418112333333332,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:55.858000Z",
"spacegroup": 189
},
{
"id": "mp-1176026",
"created_at": "2022-09-04T14:47:05.412025Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.740557 0.000000 0.000000\n-2.842600 5.087256 0.000000\n-1.443305 -1.010321 9.615546\nLi Mn Co O\n9 2 5 16\ndirect\n0.756092 0.867928 0.269309 Li\n0.757166 0.629697 0.730312 Li\n0.762240 0.386123 0.262427 Li\n0.253076 0.380397 0.265328 Li\n0.241623 0.112262 0.731823 Li\n0.245655 0.865660 0.266499 Li\n0.744637 0.123168 0.736453 Li\n0.241434 0.626834 0.736942 Li\n0.000055 0.749680 0.499411 Li\n0.000812 0.001175 0.000900 Mn\n0.499285 0.499652 0.999697 Mn\n0.999716 0.500037 0.999178 Co\n0.999985 0.251124 0.500839 Co\n0.498422 0.249026 0.498782 Co\n0.499710 0.000811 0.000223 Co\n0.500292 0.750123 0.500738 Co\n0.870409 0.192871 0.105049 O\n0.853281 0.931959 0.613967 O\n0.855567 0.657604 0.116494 O\n0.369809 0.689436 0.104853 O\n0.383393 0.457717 0.615313 O\n0.374408 0.192952 0.106830 O\n0.862049 0.418033 0.615496 O\n0.386006 0.931877 0.613689 O\n0.612897 0.568568 0.387404 O\n0.627680 0.309566 0.893899 O\n0.617172 0.042109 0.384409 O\n0.135416 0.081154 0.382597 O\n0.128925 0.810489 0.893906 O\n0.149187 0.569674 0.388105 O\n0.627335 0.809285 0.894563 O\n0.146268 0.343012 0.884562 O\n",
"nsites": 32,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.275399466256109,
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"volume": 280.8093576558478,
"volume_molar": 5.284604620402185,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -205.83284281,
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"updated_at": "2021-11-28T01:37:55.503000Z",
"spacegroup": 1
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{
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{
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{
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}