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{
"id": "mp-777369",
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"structure_string": "Mn6 O5 F7\n1.0\n4.785599 0.000000 0.000000\n0.390280 5.697260 0.000000\n0.341429 0.511695 7.846571\nMn O F\n6 5 7\ndirect\n0.510577 0.484934 0.998666 Mn\n0.522927 0.850756 0.676655 Mn\n0.488886 0.175028 0.331187 Mn\n0.994648 0.326578 0.670405 Mn\n0.024926 0.655961 0.327502 Mn\n0.962816 0.005874 0.995892 Mn\n0.807892 0.043102 0.773660 O\n0.691050 0.199901 0.105343 O\n0.697656 0.542500 0.771229 O\n0.304912 0.127464 0.563910 O\n0.317137 0.460220 0.225575 O\n0.811649 0.372619 0.434127 F\n0.798797 0.697676 0.103149 F\n0.700596 0.872249 0.420192 F\n0.286728 0.794270 0.912914 F\n0.200326 0.628665 0.573335 F\n0.179046 0.966072 0.216274 F\n0.199432 0.296131 0.899987 F\n",
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{
"id": "mp-1228694",
"created_at": "2022-09-04T14:48:11.120186Z",
"structure_string": "Ba6 Nd3 Ti1 Cu6 Mo2 O24\n1.0\n2.810798 8.428275 0.000000\n-2.810798 8.428275 0.000000\n0.000000 5.619028 12.147177\nBa Nd Ti Cu Mo O\n6 3 1 6 2 24\ndirect\n0.900563 0.900563 0.803563 Ba\n0.230453 0.230453 0.803429 Ba\n0.565608 0.565608 0.803129 Ba\n0.099437 0.099437 0.196437 Ba\n0.434392 0.434392 0.196871 Ba\n0.769547 0.769547 0.196571 Ba\n0.000000 0.000000 0.500000 Nd\n0.333146 0.333146 0.499811 Nd\n0.666854 0.666854 0.500189 Nd\n0.000000 0.000000 0.000000 Ti\n0.120847 0.120847 0.637246 Cu\n0.455295 0.455295 0.633351 Cu\n0.789107 0.789107 0.633505 Cu\n0.210893 0.210893 0.366495 Cu\n0.544705 0.544705 0.366649 Cu\n0.879153 0.879153 0.362754 Cu\n0.664173 0.664173 0.999992 Mo\n0.335827 0.335827 0.000008 Mo\n0.789947 0.292235 0.626329 O\n0.125191 0.624533 0.625280 O\n0.458840 0.957300 0.626274 O\n0.292235 0.789947 0.626329 O\n0.624533 0.125191 0.625280 O\n0.957300 0.458840 0.626274 O\n0.874809 0.375467 0.374720 O\n0.210053 0.707765 0.373671 O\n0.541160 0.042700 0.373726 O\n0.375467 0.874809 0.374720 O\n0.707765 0.210053 0.373671 O\n0.042700 0.541160 0.373726 O\n0.000000 0.500000 0.000000 O\n0.339871 0.830203 0.999997 O\n0.660129 0.169797 0.000003 O\n0.500000 0.000000 0.000000 O\n0.830203 0.339871 0.999997 O\n0.169797 0.660129 0.000003 O\n0.052267 0.052267 0.843160 O\n0.382953 0.382953 0.841983 O\n0.722405 0.722405 0.841949 O\n0.277595 0.277595 0.158051 O\n0.617047 0.617047 0.158017 O\n0.947733 0.947733 0.156840 O\n",
"nsites": 42,
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"elements": [
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"volume": 575.5375831289481,
"volume_molar": 8.252305567316014,
"formula_full": "Ba6 Nd3 Ti1 Cu6 Mo2 O24",
"formula_reduced": "Ba6Nd3TiCu6(MoO12)2",
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"energy": -304.58753279,
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"spacegroup": 12
},
{
"id": "mp-1096749",
"created_at": "2022-09-04T14:48:11.133533Z",
"structure_string": "Sc2 In1 Ga1\n1.0\n-5.503802 6.016233 8.530094\n5.503802 -6.016233 8.530094\n5.503802 6.016233 -8.530094\nSc In Ga\n2 1 1\ndirect\n0.000000 0.237986 0.237986 Sc\n0.000000 0.762014 0.762014 Sc\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"volume": 1129.7991862039498,
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"formula_full": "Sc2 In1 Ga1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:40.351000Z",
"spacegroup": 71
},
{
"id": "mp-865840",
"created_at": "2022-09-04T14:48:11.143422Z",
"structure_string": "Ti2 Tc1 Ir1\n1.0\n0.000000 3.101988 3.101988\n3.101988 0.000000 3.101988\n3.101988 3.101988 0.000000\nTi Tc Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"volume": 59.696701605592125,
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"formula_full": "Ti2 Tc1 Ir1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:28.484000Z",
"spacegroup": 225
},
{
"id": "mp-1176235",
"created_at": "2022-09-04T14:48:11.156607Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.951385 0.000000 0.000000\n-1.253542 4.931629 0.000000\n-0.909837 -1.046137 19.864749\nLi Mn Co O\n9 2 5 16\ndirect\n0.323997 0.572425 0.061903 Li\n0.936576 0.684753 0.187769 Li\n0.561971 0.816069 0.312189 Li\n0.189878 0.934189 0.439602 Li\n0.812840 0.064956 0.562518 Li\n0.441758 0.183159 0.689870 Li\n0.068178 0.302642 0.814283 Li\n0.655967 0.428687 0.931436 Li\n0.390476 0.890359 0.874119 Li\n0.999096 0.005952 0.994242 Mn\n0.866418 0.373413 0.376883 Mn\n0.617971 0.122320 0.123946 Co\n0.244533 0.244038 0.250031 Co\n0.510916 0.503202 0.501258 Co\n0.134491 0.625639 0.626640 Co\n0.753371 0.747567 0.755888 Co\n0.617273 0.251037 0.028035 O\n0.277590 0.385203 0.156089 O\n0.893434 0.507852 0.283756 O\n0.548672 0.641129 0.410797 O\n0.189958 0.762863 0.533609 O\n0.775303 0.879999 0.661301 O\n0.422867 0.003187 0.777705 O\n0.034317 0.155777 0.912116 O\n0.962760 0.866529 0.090684 O\n0.598996 0.986926 0.219037 O\n0.185719 0.106129 0.343694 O\n0.825494 0.238506 0.468011 O\n0.485551 0.366372 0.590340 O\n0.073389 0.490093 0.716978 O\n0.714753 0.599019 0.833253 O\n0.385487 0.760012 0.972024 O\n",
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"elements": [
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],
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"density": 4.152301969755411,
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"volume": 289.1341204436178,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.10558143,
"energy_per_atom": -6.5032994196875,
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"spacegroup": 1
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{
"id": "mp-1245553",
"created_at": "2022-09-04T14:48:11.083516Z",
"structure_string": "Li24 Ta8 N16\n1.0\n8.591239 0.000000 0.000000\n5.727494 8.099899 0.000000\n-5.727494 4.049949 7.014718\nLi Ta N\n24 8 16\ndirect\n0.209517 0.061007 0.996421 Li\n0.790483 0.770525 0.503579 Li\n0.790483 0.438993 0.786904 Li\n0.209517 0.729475 0.713096 Li\n0.216674 0.786904 0.274103 Li\n0.783326 0.713096 0.057430 Li\n0.216674 0.996421 0.442570 Li\n0.783326 0.503579 0.225897 Li\n0.668467 0.057430 0.729475 Li\n0.668467 0.274103 0.438993 Li\n0.331533 0.225897 0.770525 Li\n0.331533 0.442570 0.061007 Li\n0.790483 0.938993 0.003579 Li\n0.209517 0.229475 0.496421 Li\n0.209517 0.561007 0.213096 Li\n0.790483 0.270525 0.286904 Li\n0.783326 0.213096 0.725897 Li\n0.216674 0.286904 0.942570 Li\n0.783326 0.003579 0.557430 Li\n0.216674 0.496421 0.774103 Li\n0.331533 0.942570 0.270525 Li\n0.331533 0.725897 0.561007 Li\n0.668467 0.774103 0.229475 Li\n0.668467 0.557430 0.938993 Li\n0.235935 0.000000 0.735935 Ta\n0.764065 0.735935 0.764065 Ta\n0.764065 0.500000 0.500000 Ta\n0.235935 0.764065 0.000000 Ta\n0.764065 0.000000 0.264065 Ta\n0.235935 0.264065 0.235935 Ta\n0.235935 0.500000 0.500000 Ta\n0.764065 0.235935 0.000000 Ta\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.981845 0.750000 N\n0.500000 0.518155 0.250000 N\n0.000000 0.250000 0.731845 N\n0.000000 0.750000 0.768155 N\n0.536310 0.731845 0.518155 N\n0.463690 0.768155 0.981845 N\n0.500000 0.018155 0.250000 N\n0.500000 0.481845 0.750000 N\n0.000000 0.750000 0.268155 N\n0.000000 0.250000 0.231845 N\n0.463690 0.268155 0.481845 N\n0.536310 0.231845 0.018155 N\n",
"nsites": 48,
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"elements": [
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],
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"formula_full": "Li24 Ta8 N16",
"formula_reduced": "Li3TaN2",
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{
"id": "mp-11855",
"created_at": "2022-09-04T14:48:11.091755Z",
"structure_string": "Er4 Mn8\n1.0\n2.659138 -4.605761 0.000000\n2.659138 4.605761 0.000000\n0.000000 0.000000 8.073171\nEr Mn\n4 8\ndirect\n0.333333 0.666667 0.440133 Er\n0.666667 0.333333 0.559867 Er\n0.666667 0.333333 0.940133 Er\n0.333333 0.666667 0.059867 Er\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.831065 0.168935 0.250000 Mn\n0.831065 0.662130 0.250000 Mn\n0.337870 0.168935 0.250000 Mn\n0.168935 0.831065 0.750000 Mn\n0.168935 0.337870 0.750000 Mn\n0.662130 0.831065 0.750000 Mn\n",
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"volume": 197.7499677971148,
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"formula_full": "Er4 Mn8",
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{
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"structure_string": "Mn3 Nb1 P4 O16\n1.0\n5.080267 0.000129 0.000005\n0.002695 10.215254 -0.000026\n0.000006 -0.000015 6.072584\nMn Nb P O\n3 1 4 16\ndirect\n0.021110 0.730504 0.749993 Mn\n0.462598 0.219137 0.750002 Mn\n0.546394 0.771964 0.249997 Mn\n0.966306 0.279676 0.250001 Nb\n0.079885 0.604522 0.250000 P\n0.388378 0.098300 0.250001 P\n0.595658 0.901422 0.749998 P\n0.937385 0.406103 0.750002 P\n0.137580 0.446080 0.250001 O\n0.220403 0.663961 0.047571 O\n0.220397 0.663962 0.452434 O\n0.230921 0.383583 0.750001 O\n0.301913 0.877480 0.750001 O\n0.235240 0.171364 0.057339 O\n0.235241 0.171364 0.442664 O\n0.362496 0.953609 0.249999 O\n0.660977 0.047637 0.750000 O\n0.742877 0.827610 0.553888 O\n0.742883 0.827608 0.946104 O\n0.678686 0.146086 0.249999 O\n0.782688 0.611266 0.250000 O\n0.805536 0.326466 0.545931 O\n0.805537 0.326465 0.954070 O\n0.838910 0.543829 0.750003 O\n",
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{
"id": "mp-1097309",
"created_at": "2022-09-04T14:48:11.098255Z",
"structure_string": "Ba2 In1 Hg1\n1.0\n-6.872352 7.082815 9.664029\n6.872352 -7.082815 9.664029\n6.872352 7.082815 -9.664029\nBa In Hg\n2 1 1\ndirect\n0.762761 0.000000 0.762761 Ba\n0.237239 0.000000 0.237239 Ba\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 Hg\n",
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{
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{
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{
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"structure_string": "Na4 Fe4 Si8 O24\n1.0\n-0.027023 0.000000 5.363047\n-9.343462 -0.000006 -2.400807\n-0.000006 -8.907234 0.000000\nNa Fe Si O\n4 4 8 24\ndirect\n0.750000 0.500000 0.200707 Na\n0.250000 0.000000 0.700708 Na\n0.250000 0.500000 0.799293 Na\n0.750000 0.000000 0.299294 Na\n0.250003 0.000001 0.102058 Fe\n0.249996 0.500001 0.397930 Fe\n0.749998 0.500000 0.602063 Fe\n0.750001 0.000000 0.897926 Fe\n0.943955 0.709954 0.910960 Si\n0.443955 0.209954 0.410962 Si\n0.556045 0.290046 0.910960 Si\n0.056045 0.790046 0.410962 Si\n0.056045 0.290046 0.089039 Si\n0.556045 0.790045 0.589042 Si\n0.443954 0.709954 0.089039 Si\n0.943955 0.209954 0.589041 Si\n0.022323 0.885846 0.921987 O\n0.522320 0.385846 0.421984 O\n0.477678 0.114155 0.921987 O\n0.977679 0.614155 0.421984 O\n0.977680 0.114154 0.078018 O\n0.477678 0.614154 0.578015 O\n0.522321 0.885846 0.078018 O\n0.022322 0.385846 0.578014 O\n0.941565 0.640121 0.745898 O\n0.441565 0.140122 0.245900 O\n0.558435 0.359879 0.745898 O\n0.058436 0.859878 0.245899 O\n0.058434 0.359877 0.254101 O\n0.558435 0.859880 0.754104 O\n0.441564 0.640122 0.254101 O\n0.941565 0.140121 0.754104 O\n0.660561 0.649209 0.992159 O\n0.160558 0.149209 0.492156 O\n0.839440 0.350791 0.992159 O\n0.339441 0.850791 0.492157 O\n0.339442 0.350791 0.007845 O\n0.839440 0.850791 0.507843 O\n0.160558 0.649209 0.007845 O\n0.660560 0.149208 0.507843 O\n",
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]
}