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{
"id": "mp-756408",
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"structure_string": "Li12 Mn4 O12\n1.0\n0.000000 0.000000 3.536024\n9.133742 0.000010 0.000000\n0.000010 9.134324 0.000000\nLi Mn O\n12 4 12\ndirect\n0.999999 0.173900 0.173898 Li\n0.500000 0.326104 0.673898 Li\n0.500000 0.673903 0.326110 Li\n0.000000 0.826102 0.826110 Li\n0.500000 0.093686 0.354491 Li\n0.000000 0.145511 0.593691 Li\n0.500000 0.354493 0.093692 Li\n0.000000 0.406317 0.854491 Li\n0.000000 0.593685 0.145512 Li\n0.500000 0.645515 0.906309 Li\n0.000000 0.854489 0.406309 Li\n0.499999 0.906319 0.645512 Li\n0.999986 0.614554 0.614538 Mn\n0.500003 0.885435 0.114552 Mn\n0.500008 0.114573 0.885451 Mn\n0.999999 0.385389 0.385414 Mn\n0.500000 0.101171 0.101176 O\n0.000001 0.398833 0.601176 O\n0.000002 0.601170 0.398821 O\n0.500001 0.898834 0.898821 O\n0.499999 0.112887 0.679319 O\n0.000001 0.179345 0.387133 O\n0.500001 0.320657 0.887132 O\n0.000000 0.387118 0.179317 O\n0.000002 0.612882 0.820694 O\n0.500001 0.679338 0.112870 O\n0.000000 0.820666 0.612870 O\n0.500001 0.887121 0.320694 O\n",
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{
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"structure_string": "Ca4 Cd2 As4\n1.0\n2.173124 -8.303208 0.000000\n2.173124 8.303208 0.000000\n0.000000 0.000000 7.186011\nCa Cd As\n4 2 4\ndirect\n0.300218 0.699782 0.933170 Ca\n0.699782 0.300218 0.433170 Ca\n0.468040 0.531960 0.271704 Ca\n0.531960 0.468040 0.771704 Ca\n0.099254 0.900746 0.106715 Cd\n0.900746 0.099254 0.606715 Cd\n0.064685 0.935315 0.485520 As\n0.935315 0.064685 0.985520 As\n0.318915 0.681085 0.498441 As\n0.681085 0.318915 0.998441 As\n",
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},
{
"id": "mp-1033706",
"created_at": "2022-09-04T14:47:14.725762Z",
"structure_string": "Hf1 Mg14 Ga1 O16\n1.0\n8.742687 0.000000 0.000000\n0.000000 8.808581 0.000000\n0.000000 0.000000 4.331845\nHf Mg Ga O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Hf\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.237689 0.500000 Mg\n0.000000 0.762311 0.500000 Mg\n0.500000 0.247772 0.500000 Mg\n0.500000 0.752228 0.500000 Mg\n0.253513 -0.000000 0.500000 Mg\n0.258408 0.500000 0.500000 Mg\n0.746487 -0.000000 0.500000 Mg\n0.741592 0.500000 0.500000 Mg\n0.257895 0.242324 0.000000 Mg\n0.257895 0.757676 0.000000 Mg\n0.742105 0.242324 -0.000000 Mg\n0.742105 0.757676 -0.000000 Mg\n0.000000 -0.000000 0.000000 Ga\n0.274319 -0.000000 0.000000 O\n0.254479 0.500000 -0.000000 O\n0.725681 -0.000000 -0.000000 O\n0.745521 0.500000 0.000000 O\n0.248506 0.250445 0.500000 O\n0.248506 0.749555 0.500000 O\n0.751494 0.250445 0.500000 O\n0.751494 0.749555 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.270353 0.000000 O\n0.000000 0.729647 -0.000000 O\n0.500000 0.255322 -0.000000 O\n0.500000 0.744678 0.000000 O\n",
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"formula_full": "Hf1 Mg14 Ga1 O16",
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{
"id": "mp-39003",
"created_at": "2022-09-04T14:47:20.876252Z",
"structure_string": "Mg3 Al14 O24\n1.0\n2.869218 9.379547 0.000000\n-2.869218 9.379547 0.000000\n0.000000 3.378932 7.368171\nMg Al O\n3 14 24\ndirect\n0.419815 0.419815 0.456500 Mg\n0.085737 0.085737 0.794253 Mg\n0.913385 0.913385 0.211164 Mg\n0.329501 0.329501 0.164637 Al\n0.832862 0.832862 0.666416 Al\n0.004801 0.004801 0.500838 Al\n0.669057 0.165152 0.830957 Al\n0.501124 0.501124 0.003916 Al\n0.665131 0.665131 0.837771 Al\n0.752937 0.752937 0.126313 Al\n0.332001 0.841055 0.173735 Al\n0.165152 0.669057 0.830957 Al\n0.841055 0.332001 0.173735 Al\n0.004883 0.488888 0.488042 Al\n0.580964 0.580964 0.539177 Al\n0.488888 0.004883 0.488042 Al\n0.246386 0.246386 0.872330 Al\n0.326592 0.326592 0.402930 O\n0.135201 0.692216 0.603496 O\n0.978218 0.519856 0.749599 O\n0.819652 0.819652 0.451098 O\n0.990569 0.990569 0.749334 O\n0.837362 0.837362 0.906732 O\n0.519856 0.978218 0.749599 O\n0.692216 0.135201 0.603496 O\n0.638339 0.198231 0.060119 O\n0.803232 0.365314 0.932522 O\n0.336363 0.336363 0.912536 O\n0.494820 0.494820 0.758600 O\n0.511154 0.511154 0.223953 O\n0.665083 0.665083 0.085110 O\n0.198231 0.638339 0.060119 O\n0.365314 0.803232 0.932522 O\n0.326777 0.822719 0.417364 O\n0.513370 0.007238 0.246198 O\n0.009815 0.009815 0.258468 O\n0.159900 0.159900 0.074762 O\n0.180237 0.180237 0.578137 O\n0.822719 0.326777 0.417364 O\n0.007238 0.513370 0.246198 O\n0.668646 0.668646 0.587435 O\n",
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"formula_full": "Mg3 Al14 O24",
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},
{
"id": "mp-3398",
"created_at": "2022-09-04T14:43:55.704527Z",
"structure_string": "Ho2 Ni2 Pb1\n1.0\n1.959452 -7.136748 0.000000\n1.959452 7.136748 0.000000\n0.000000 0.000000 3.716572\nHo Ni Pb\n2 2 1\ndirect\n0.359441 0.640559 0.500000 Ho\n0.640559 0.359441 0.500000 Ho\n0.799228 0.200772 0.000000 Ni\n0.200772 0.799228 0.000000 Ni\n0.000000 0.000000 0.000000 Pb\n",
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"spacegroup": 65
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{
"id": "mp-1224153",
"created_at": "2022-09-04T14:41:48.209122Z",
"structure_string": "Ho2 N2 O8\n1.0\n2.728352 -2.800459 0.000000\n2.728352 2.800459 0.000000\n0.000000 0.000000 10.031811\nHo N O\n2 2 8\ndirect\n0.291233 0.208767 0.112944 Ho\n0.791233 0.708767 0.887056 Ho\n0.167393 0.332607 0.666983 N\n0.667393 0.832607 0.333017 N\n0.280741 0.219259 0.564454 O\n0.780741 0.719259 0.435546 O\n0.279655 0.720345 0.000000 O\n0.779655 0.220345 0.000000 O\n0.399301 0.702323 0.272384 O\n0.797677 0.100699 0.272384 O\n0.899301 0.202323 0.727616 O\n0.297677 0.600699 0.727616 O\n",
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{
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"structure_string": "Tl8 Cd8 S12 O48\n1.0\n10.595703 0.000000 0.000000\n0.000000 10.595703 0.000000\n0.000000 0.000000 10.595703\nTl Cd S O\n8 8 12 48\ndirect\n0.053034 0.053034 0.053034 Tl\n0.946966 0.553034 0.446966 Tl\n0.553034 0.446966 0.946966 Tl\n0.446966 0.946966 0.553034 Tl\n0.815987 0.815987 0.815987 Tl\n0.315987 0.684013 0.184013 Tl\n0.684013 0.184013 0.315987 Tl\n0.184013 0.315987 0.684013 Tl\n0.413451 0.086549 0.913451 Cd\n0.086549 0.913451 0.413451 Cd\n0.913451 0.413451 0.086549 Cd\n0.586549 0.586549 0.586549 Cd\n0.669843 0.830157 0.169843 Cd\n0.830157 0.169843 0.669843 Cd\n0.169843 0.669843 0.830157 Cd\n0.330157 0.330157 0.330157 Cd\n0.225991 0.374996 0.013840 S\n0.725991 0.125004 0.986160 S\n0.774009 0.874996 0.486160 S\n0.125004 0.986160 0.725991 S\n0.486160 0.774009 0.874996 S\n0.986160 0.725991 0.125004 S\n0.374996 0.013840 0.225991 S\n0.013840 0.225991 0.374996 S\n0.874996 0.486160 0.774009 S\n0.625004 0.513840 0.274009 S\n0.513840 0.274009 0.625004 S\n0.274009 0.625004 0.513840 S\n0.255346 0.416007 0.145474 O\n0.755346 0.083993 0.854526 O\n0.744654 0.916007 0.354526 O\n0.083993 0.854526 0.755346 O\n0.354526 0.744654 0.916007 O\n0.854526 0.755346 0.083993 O\n0.416007 0.145474 0.255346 O\n0.145474 0.255346 0.416007 O\n0.916007 0.354526 0.744654 O\n0.583993 0.645474 0.244654 O\n0.645474 0.244654 0.583993 O\n0.244654 0.583993 0.645474 O\n0.238488 0.485916 0.928675 O\n0.738488 0.014084 0.071325 O\n0.761512 0.985916 0.571325 O\n0.014084 0.071325 0.738488 O\n0.571325 0.761512 0.985916 O\n0.071325 0.738488 0.014084 O\n0.492683 0.905597 0.822652 O\n0.485916 0.928675 0.238488 O\n0.985916 0.571325 0.761512 O\n0.514084 0.428675 0.261512 O\n0.428675 0.261512 0.514084 O\n0.261512 0.514084 0.428675 O\n0.094403 0.322652 0.007317 O\n0.594403 0.177348 0.992683 O\n0.905597 0.822652 0.492683 O\n0.177348 0.992683 0.594403 O\n0.183965 0.723203 0.470984 O\n0.470984 0.183965 0.723203 O\n0.723203 0.470984 0.183965 O\n0.776797 0.529016 0.683965 O\n0.970984 0.316035 0.276797 O\n0.276797 0.970984 0.316035 O\n0.029016 0.816035 0.223203 O\n0.529016 0.683965 0.776797 O\n0.223203 0.029016 0.816035 O\n0.683965 0.776797 0.529016 O\n0.816035 0.223203 0.029016 O\n0.316035 0.276797 0.970984 O\n0.405597 0.677348 0.507317 O\n0.507317 0.405597 0.677348 O\n0.677348 0.507317 0.405597 O\n0.822652 0.492683 0.905597 O\n0.007317 0.094403 0.322652 O\n0.322652 0.007317 0.094403 O\n0.992683 0.594403 0.177348 O\n0.928675 0.238488 0.485916 O\n",
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{
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},
{
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"created_at": "2022-09-04T14:42:28.922616Z",
"structure_string": "K2 Ta1 Nb1 O6\n1.0\n0.000000 4.044428 4.044428\n4.044428 0.000000 4.044428\n4.044428 4.044428 0.000000\nK Ta Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Nb\n0.749028 0.250972 0.250972 O\n0.250972 0.749028 0.749028 O\n0.250972 0.749028 0.250972 O\n0.749028 0.250972 0.749028 O\n0.250972 0.250972 0.749028 O\n0.749028 0.749028 0.250972 O\n",
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"elements": [
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],
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"density": 5.623045560699668,
"density_atomic": 0.07557857150633793,
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"volume_molar": 7.96805316635945,
"formula_full": "K2 Ta1 Nb1 O6",
"formula_reduced": "K2TaNbO6",
"formula_anonymous": "ABC2D6",
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"energy_uncorrected": -79.34572075,
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"updated_at": "2021-11-28T01:35:50.992000Z",
"spacegroup": 225
},
{
"id": "mp-1222656",
"created_at": "2022-09-04T14:41:49.414738Z",
"structure_string": "Li2 Ti1 O3\n1.0\n-1.473677 1.993648 4.536655\n1.473677 -1.993648 4.536655\n1.473677 1.993648 -4.536655\nLi Ti O\n2 1 3\ndirect\n0.670004 0.670004 0.000000 Li\n0.329996 0.329996 0.000000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 O\n0.147654 0.647654 0.500000 O\n0.852346 0.352346 0.500000 O\n",
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"volume": 53.314646230053896,
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"formula_full": "Li2 Ti1 O3",
"formula_reduced": "Li2TiO3",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:35:29.112000Z",
"spacegroup": 71
},
{
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"created_at": "2022-09-04T14:41:35.180453Z",
"structure_string": "Zn3 Ga4 Pd7\n1.0\n3.806685 -5.822892 0.000000\n3.806685 5.822892 0.000000\n-5.100298 0.000000 4.731161\nZn Ga Pd\n3 4 7\ndirect\n0.634017 0.894160 0.452314 Zn\n0.894160 0.452314 0.634017 Zn\n0.452314 0.634017 0.894160 Zn\n0.109114 0.535752 0.365241 Ga\n0.535752 0.365241 0.109114 Ga\n0.365241 0.109114 0.535752 Ga\n0.977610 0.977610 0.977610 Ga\n0.967679 0.131477 0.376532 Pd\n0.860263 0.605292 0.032798 Pd\n0.032798 0.860263 0.605292 Pd\n0.605292 0.032798 0.860263 Pd\n0.131477 0.376532 0.967679 Pd\n0.496750 0.496750 0.496750 Pd\n0.376532 0.967679 0.131477 Pd\n",
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"elements": [
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],
"chemical_system": "Ga-Pd-Zn",
"density": 9.659319504639301,
"density_atomic": 0.06674898050995486,
"volume": 209.74103114446908,
"volume_molar": 9.022071519282404,
"formula_full": "Zn3 Ga4 Pd7",
"formula_reduced": "Zn3Ga4Pd7",
"formula_anonymous": "A3B4C7",
"energy": -60.63863871,
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"updated_at": "2021-11-28T01:35:29.108000Z",
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]
}