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{
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{
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"structure_string": "Ho1 Mn6 Ga6\n1.0\n0.000000 6.260971 6.383669\n2.414110 0.000000 6.383669\n2.414110 6.260971 0.000000\nHo Mn Ga\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.995889 0.354095 0.645905 Mn\n0.004111 0.645905 0.354095 Mn\n0.645905 0.004111 0.995889 Mn\n0.354095 0.995889 0.004111 Mn\n0.509504 0.260102 0.739898 Ga\n0.490496 0.739898 0.260102 Ga\n0.739898 0.490496 0.509504 Ga\n0.260102 0.509504 0.490496 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n",
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{
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"structure_string": "La7 Sm1 Ti2 V6 O24\n1.0\n5.606596 -5.617349 0.000000\n5.606596 5.617349 0.000000\n0.000000 0.000000 7.894244\nLa Sm Ti V O\n7 1 2 6 24\ndirect\n0.253814 0.253814 0.000000 La\n0.747443 0.252768 0.000000 La\n0.252768 0.747443 0.000000 La\n0.746265 0.746265 0.000000 La\n0.747118 0.252646 0.500000 La\n0.252646 0.747118 0.500000 La\n0.746365 0.746365 0.500000 La\n0.254644 0.254644 0.500000 Sm\n0.000708 0.000708 0.749361 Ti\n0.000708 0.000708 0.250639 Ti\n0.499671 0.000444 0.749560 V\n0.000444 0.499671 0.749560 V\n0.499750 0.499750 0.749800 V\n0.499671 0.000444 0.250440 V\n0.000444 0.499671 0.250440 V\n0.499750 0.499750 0.250200 V\n0.000426 0.000426 0.000000 O\n0.500037 0.000405 0.000000 O\n0.000405 0.500037 0.000000 O\n0.499973 0.499973 0.000000 O\n0.000902 0.000902 0.500000 O\n0.497893 0.001531 0.500000 O\n0.001531 0.497893 0.500000 O\n0.497455 0.497455 0.500000 O\n0.001934 0.245332 0.748484 O\n0.498776 0.248243 0.748080 O\n0.999556 0.754940 0.749876 O\n0.499040 0.751765 0.749746 O\n0.001934 0.245332 0.251516 O\n0.498776 0.248243 0.251920 O\n0.999556 0.754940 0.250124 O\n0.499040 0.751765 0.250254 O\n0.245332 0.001934 0.748484 O\n0.754940 0.999556 0.749876 O\n0.248243 0.498776 0.748080 O\n0.751765 0.499040 0.749746 O\n0.245332 0.001934 0.251516 O\n0.754940 0.999556 0.250124 O\n0.248243 0.498776 0.251920 O\n0.751765 0.499040 0.250254 O\n",
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{
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"structure_string": "W4 O12\n1.0\n3.880256 0.000000 0.002882\n0.000000 7.675933 0.000000\n0.005547 0.000000 7.788390\nW O\n4 12\ndirect\n0.029983 0.250000 0.020869 W\n0.970017 0.750000 0.979131 W\n0.967661 0.750000 0.478966 W\n0.032339 0.250000 0.521034 W\n0.492179 0.750000 0.991989 O\n0.507821 0.250000 0.008011 O\n0.509528 0.250000 0.507755 O\n0.490472 0.750000 0.492245 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.993954 0.750000 0.242849 O\n0.006046 0.250000 0.757151 O\n0.003621 0.250000 0.257421 O\n0.996379 0.750000 0.742579 O\n",
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{
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"created_at": "2022-09-04T14:44:08.553977Z",
"structure_string": "Li4 Mn6 W2 O16\n1.0\n0.000292 -3.520353 4.978091\n6.216682 0.073989 0.052674\n0.128377 7.108220 5.025829\nLi Mn W O\n4 6 2 16\ndirect\n0.999995 0.269767 0.134962 Li\n0.499997 0.769744 0.634983 Li\n0.999998 0.730234 0.865040 Li\n0.499998 0.230253 0.365017 Li\n0.000044 0.500012 0.499992 Mn\n0.500016 0.000015 0.999964 Mn\n0.250131 0.750352 0.250095 Mn\n0.749857 0.249643 0.749913 Mn\n0.749875 0.750338 0.250111 Mn\n0.250143 0.249635 0.749927 Mn\n0.499998 0.500008 0.999997 W\n0.000005 0.000003 0.499996 W\n0.000011 0.546143 0.273522 O\n0.500020 0.046030 0.773476 O\n0.999972 0.453846 0.726479 O\n0.499987 0.953977 0.226523 O\n0.224370 0.772863 0.498776 O\n0.724383 0.272847 0.998742 O\n0.775642 0.772838 0.498726 O\n0.275635 0.272822 0.998698 O\n0.000015 0.997791 0.274260 O\n0.500019 0.497741 0.774248 O\n0.999974 0.002202 0.725739 O\n0.499980 0.502255 0.225749 O\n0.224348 0.227164 0.501275 O\n0.724358 0.727182 0.001305 O\n0.775619 0.227136 0.501231 O\n0.275614 0.727155 0.001254 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Li3 V8 O11\n1.0\n2.171955 4.792406 0.000000\n-2.171955 4.792406 0.000000\n0.000000 2.648876 10.574123\nLi V O\n3 8 11\ndirect\n0.914738 0.914738 0.633542 Li\n0.085262 0.085262 0.366458 Li\n0.000000 0.000000 0.000000 Li\n0.182516 0.182516 0.724196 V\n0.631968 0.631968 0.537799 V\n0.368032 0.368032 0.462201 V\n0.817484 0.817484 0.275804 V\n0.273250 0.273250 0.093775 V\n0.544348 0.544348 0.178609 V\n0.455652 0.455652 0.821391 V\n0.726750 0.726750 0.906225 V\n0.413601 0.413601 0.640883 O\n0.148011 0.148011 0.540375 O\n0.668891 0.668891 0.727256 O\n0.331109 0.331109 0.272744 O\n0.586399 0.586399 0.359117 O\n0.851989 0.851989 0.459625 O\n0.761137 0.761137 0.094540 O\n0.500000 0.500000 0.000000 O\n0.044908 0.044908 0.180059 O\n0.955092 0.955092 0.819941 O\n0.238863 0.238863 0.905460 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Li-O-V",
"density": 4.558875104097501,
"density_atomic": 0.09994104841837795,
"volume": 220.1297699810248,
"volume_molar": 6.025693001327972,
"formula_full": "Li3 V8 O11",
"formula_reduced": "Li3V8O11",
"formula_anonymous": "A3B8C11",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.02413364,
"band_gap": 0.2095000000000002,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:31.365000Z",
"spacegroup": 12
},
{
"id": "mp-1198059",
"created_at": "2022-09-04T14:44:12.473528Z",
"structure_string": "Hf4 Be34\n1.0\n3.736439 -6.471702 0.000000\n3.736439 6.471702 0.000000\n0.000000 0.000000 7.271736\nHf Be\n4 34\ndirect\n0.000000 0.000000 0.250000 Hf\n0.000000 0.000000 0.750000 Hf\n0.333333 0.666667 0.750000 Hf\n0.666667 0.333333 0.250000 Hf\n0.333333 0.666667 0.394018 Be\n0.666667 0.333333 0.605982 Be\n0.666667 0.333333 0.894018 Be\n0.333333 0.666667 0.105982 Be\n0.500000 0.500000 0.500000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.331708 0.378108 0.250000 Be\n0.621892 0.953600 0.250000 Be\n0.046400 0.668292 0.250000 Be\n0.621892 0.668292 0.250000 Be\n0.046400 0.378108 0.250000 Be\n0.331708 0.953600 0.250000 Be\n0.668292 0.621892 0.750000 Be\n0.378108 0.046400 0.750000 Be\n0.953600 0.331708 0.750000 Be\n0.378108 0.331708 0.750000 Be\n0.953600 0.621892 0.750000 Be\n0.668292 0.046400 0.750000 Be\n0.164795 0.835205 0.513026 Be\n0.164795 0.329590 0.513026 Be\n0.670410 0.835205 0.513026 Be\n0.835205 0.164795 0.486974 Be\n0.835205 0.670410 0.486974 Be\n0.329590 0.164795 0.486974 Be\n0.835205 0.164795 0.013026 Be\n0.835205 0.670410 0.013026 Be\n0.329590 0.164795 0.013026 Be\n0.164795 0.835205 0.986974 Be\n0.164795 0.329590 0.986974 Be\n0.670410 0.835205 0.986974 Be\n",
"nsites": 38,
"nelements": 2,
"elements": [
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],
"chemical_system": "Be-Hf",
"density": 4.817969589849876,
"density_atomic": 0.10805356242361984,
"volume": 351.67743800081723,
"volume_molar": 5.573292194097616,
"formula_full": "Hf4 Be34",
"formula_reduced": "Hf2Be17",
"formula_anonymous": "A2B17",
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"formation_energy": null,
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"energy_uncorrected": -175.60190752,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.000264,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.960000Z",
"spacegroup": 194
}
]
}