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{
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"results": [
{
"id": "mp-1217522",
"created_at": "2022-09-04T14:42:11.259525Z",
"structure_string": "Tb4 Ta4 Ti4 O24\n1.0\n5.250565 0.000000 0.000000\n0.000000 7.453330 0.000000\n0.000000 0.000000 11.090216\nTb Ta Ti O\n4 4 4 24\ndirect\n0.454924 0.748495 0.955523 Tb\n0.045076 0.748495 0.455523 Tb\n0.545076 0.248495 0.044477 Tb\n0.954924 0.248495 0.544477 Tb\n0.460488 0.507097 0.643644 Ta\n0.539512 0.007097 0.356356 Ta\n0.960488 0.007097 0.856356 Ta\n0.039512 0.507097 0.143644 Ta\n0.037086 0.991923 0.142287 Ti\n0.962914 0.491923 0.857713 Ti\n0.537086 0.491923 0.357713 Ti\n0.462914 0.991923 0.642287 Ti\n0.240554 0.042247 0.972524 O\n0.263424 0.458296 0.474435 O\n0.759446 0.542247 0.027476 O\n0.736576 0.958296 0.525565 O\n0.763424 0.958296 0.025565 O\n0.740554 0.542247 0.527476 O\n0.236576 0.458296 0.974435 O\n0.259446 0.042247 0.472524 O\n0.174916 0.752346 0.117768 O\n0.325084 0.752346 0.617768 O\n0.825084 0.252346 0.882232 O\n0.674916 0.252346 0.382232 O\n0.620961 0.566518 0.792334 O\n0.883737 0.934457 0.289609 O\n0.379039 0.066518 0.207666 O\n0.116263 0.434457 0.710391 O\n0.383737 0.434457 0.210391 O\n0.120961 0.066518 0.707666 O\n0.616263 0.934457 0.789609 O\n0.879039 0.566518 0.292334 O\n0.060596 0.748622 0.855972 O\n0.439404 0.748622 0.355972 O\n0.939404 0.248622 0.144028 O\n0.560596 0.248622 0.644028 O\n",
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"Ta",
"Ti",
"O"
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"updated_at": "2021-11-28T01:35:38.437000Z",
"spacegroup": 33
},
{
"id": "mp-1188309",
"created_at": "2022-09-04T14:42:11.265901Z",
"structure_string": "Tb6 Co1 Br10\n1.0\n7.393973 0.000000 0.000000\n-2.451235 8.818031 0.000000\n-1.163902 -3.338151 8.536321\nTb Co Br\n6 1 10\ndirect\n0.027192 0.709059 0.408675 Tb\n0.972808 0.290941 0.591325 Tb\n0.879013 0.955880 0.742259 Tb\n0.120987 0.044120 0.257741 Tb\n0.359756 0.135754 0.678071 Tb\n0.640244 0.864246 0.321929 Tb\n0.000000 0.000000 0.500000 Co\n0.451538 0.821546 0.585461 Br\n0.548462 0.178454 0.414539 Br\n0.914632 0.629921 0.672767 Br\n0.085368 0.370079 0.327233 Br\n0.253872 0.085027 0.958394 Br\n0.746128 0.914973 0.041606 Br\n0.357668 0.458618 0.774117 Br\n0.642332 0.541382 0.225883 Br\n0.791927 0.260623 0.849973 Br\n0.208073 0.739377 0.150027 Br\n",
"nsites": 17,
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"elements": [
"Tb",
"Co",
"Br"
],
"chemical_system": "Br-Co-Tb",
"density": 5.404721007521321,
"density_atomic": 0.030544196275227566,
"volume": 556.570546064347,
"volume_molar": 19.716153948644482,
"formula_full": "Tb6 Co1 Br10",
"formula_reduced": "Tb6CoBr10",
"formula_anonymous": "AB6C10",
"energy": -83.36459534000001,
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"updated_at": "2021-11-28T01:35:36.154000Z",
"spacegroup": 2
},
{
"id": "mp-1187325",
"created_at": "2022-09-04T14:42:11.270395Z",
"structure_string": "Tb3 Pb1\n1.0\n-2.369319 2.369319 5.246651\n2.369319 -2.369319 5.246651\n2.369319 2.369319 -5.246651\nTb Pb\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Pb\n",
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],
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"volume": 117.81192224185268,
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"formula_full": "Tb3 Pb1",
"formula_reduced": "Tb3Pb",
"formula_anonymous": "AB3",
"energy": -18.67779465,
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"updated_at": "2021-11-28T01:35:41.162000Z",
"spacegroup": 139
},
{
"id": "mp-1197534",
"created_at": "2022-09-04T14:42:11.276311Z",
"structure_string": "Ca4 B8 H52 N12\n1.0\n7.431558 0.000000 0.000000\n0.000000 10.271790 0.000000\n0.000000 4.891404 9.132638\nCa B H N\n4 8 52 12\ndirect\n0.765379 0.111728 0.206615 Ca\n0.265379 0.388272 0.793385 Ca\n0.234621 0.888272 0.793385 Ca\n0.734621 0.611728 0.206615 Ca\n0.412563 0.727740 0.658370 B\n0.912563 0.772260 0.341630 B\n0.587437 0.272260 0.341630 B\n0.087437 0.227740 0.658370 B\n0.069222 0.265090 0.101893 B\n0.569222 0.234910 0.898107 B\n0.930778 0.734910 0.898107 B\n0.430778 0.765090 0.101893 B\n0.572016 0.746763 0.674706 H\n0.072016 0.753237 0.325294 H\n0.427984 0.253237 0.325294 H\n0.927984 0.246763 0.674706 H\n0.341333 0.849249 0.577869 H\n0.841333 0.650751 0.422131 H\n0.658667 0.150751 0.422131 H\n0.158667 0.349249 0.577869 H\n0.337983 0.679481 0.781278 H\n0.837983 0.820519 0.218722 H\n0.662017 0.320519 0.218722 H\n0.162017 0.179481 0.781278 H\n0.512867 0.595888 0.564209 H\n0.012867 0.904112 0.435791 H\n0.487133 0.404112 0.435791 H\n0.987133 0.095888 0.564209 H\n0.309427 0.653029 0.508205 H\n0.809427 0.846971 0.491795 H\n0.690573 0.346971 0.491795 H\n0.190573 0.153029 0.508205 H\n0.102901 0.149041 0.097238 H\n0.602901 0.350959 0.902762 H\n0.897099 0.850959 0.902762 H\n0.397099 0.649041 0.097238 H\n0.036194 0.228274 0.233338 H\n0.536194 0.271726 0.766662 H\n0.963806 0.771726 0.766662 H\n0.463806 0.728274 0.233338 H\n0.927019 0.314689 0.033426 H\n0.427019 0.185311 0.966574 H\n0.072981 0.685311 0.966574 H\n0.572981 0.814689 0.033426 H\n0.192255 0.480560 0.020526 H\n0.692255 0.019440 0.979474 H\n0.807745 0.519440 0.979474 H\n0.307745 0.980560 0.020526 H\n0.336679 0.345592 0.092406 H\n0.836679 0.154408 0.907594 H\n0.663321 0.654408 0.907594 H\n0.163321 0.845592 0.092406 H\n0.860528 0.446185 0.756526 H\n0.360528 0.053815 0.243474 H\n0.139472 0.553815 0.243474 H\n0.639472 0.946185 0.756526 H\n0.952592 0.589794 0.760526 H\n0.452592 0.910206 0.239474 H\n0.047408 0.410206 0.239474 H\n0.547408 0.089794 0.760526 H\n0.960203 0.573610 0.610474 H\n0.460203 0.926390 0.389526 H\n0.039797 0.426390 0.389526 H\n0.539797 0.073610 0.610474 H\n0.390982 0.614950 0.597739 N\n0.890982 0.885050 0.402261 N\n0.609018 0.385050 0.402261 N\n0.109018 0.114950 0.597739 N\n0.221417 0.378607 0.031609 N\n0.721417 0.121393 0.968391 N\n0.778583 0.621393 0.968391 N\n0.278583 0.878607 0.031609 N\n0.969983 0.514908 0.722415 N\n0.469983 0.985092 0.277585 N\n0.030017 0.485092 0.277585 N\n0.530017 0.014908 0.722415 N\n",
"nsites": 76,
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"elements": [
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"B",
"H",
"N"
],
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"density": 1.1130543880155457,
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"volume": 697.1436035422331,
"volume_molar": 5.52407488219074,
"formula_full": "Ca4 B8 H52 N12",
"formula_reduced": "CaB2H13N3",
"formula_anonymous": "AB2C3D13",
"energy": -374.10082199,
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"spacegroup": 14
},
{
"id": "mp-778232",
"created_at": "2022-09-04T14:42:11.287936Z",
"structure_string": "Li8 V12 Cr8 O48\n1.0\n9.079391 0.000000 0.000000\n0.000000 9.152624 0.000000\n0.000000 0.000000 12.621422\nLi V Cr O\n8 12 8 48\ndirect\n0.272592 0.221579 0.188726 Li\n0.772592 0.778421 0.188726 Li\n0.772592 0.278421 0.311274 Li\n0.272592 0.721579 0.311274 Li\n0.727408 0.278421 0.688726 Li\n0.227408 0.721579 0.688726 Li\n0.227408 0.221579 0.811274 Li\n0.727408 0.778421 0.811274 Li\n0.250000 0.466402 0.000000 V\n0.750000 0.533598 0.000000 V\n0.750000 0.033598 0.500000 V\n0.250000 0.966402 0.500000 V\n0.604724 0.102447 0.141972 V\n0.104724 0.897553 0.141972 V\n0.104724 0.397553 0.358028 V\n0.604724 0.602447 0.358028 V\n0.395276 0.397553 0.641972 V\n0.895276 0.602447 0.641972 V\n0.895276 0.102447 0.858028 V\n0.395276 0.897553 0.858028 V\n0.969214 0.252293 0.120819 Cr\n0.469214 0.747707 0.120819 Cr\n0.969214 0.752293 0.379181 Cr\n0.469214 0.247707 0.379181 Cr\n0.030786 0.247707 0.620819 Cr\n0.530786 0.752293 0.620819 Cr\n0.530786 0.252293 0.879181 Cr\n0.030786 0.747707 0.879181 Cr\n0.553832 0.157375 0.017766 O\n0.053832 0.842625 0.017766 O\n0.368443 0.573646 0.072587 O\n0.868443 0.426354 0.072587 O\n0.158501 0.351039 0.089754 O\n0.658501 0.648961 0.089754 O\n0.100479 0.088596 0.159470 O\n0.600479 0.911404 0.159470 O\n0.780771 0.162626 0.172094 O\n0.280771 0.837374 0.172094 O\n0.976538 0.822173 0.230822 O\n0.476538 0.177827 0.230822 O\n0.976538 0.322173 0.269178 O\n0.476538 0.677827 0.269178 O\n0.780771 0.662626 0.327906 O\n0.280771 0.337374 0.327906 O\n0.600479 0.411404 0.340530 O\n0.100479 0.588596 0.340530 O\n0.658501 0.148961 0.410246 O\n0.158501 0.851039 0.410246 O\n0.368443 0.073646 0.427413 O\n0.868443 0.926354 0.427413 O\n0.553832 0.657375 0.482234 O\n0.053832 0.342625 0.482234 O\n0.446168 0.342625 0.517766 O\n0.946168 0.657375 0.517766 O\n0.131557 0.073646 0.572587 O\n0.631557 0.926354 0.572587 O\n0.841499 0.148961 0.589754 O\n0.341499 0.851039 0.589754 O\n0.899521 0.411404 0.659470 O\n0.399521 0.588596 0.659470 O\n0.219229 0.337374 0.672094 O\n0.719229 0.662626 0.672094 O\n0.523462 0.322173 0.730822 O\n0.023462 0.677827 0.730822 O\n0.023462 0.177827 0.769178 O\n0.523462 0.822173 0.769178 O\n0.719229 0.162626 0.827906 O\n0.219229 0.837374 0.827906 O\n0.399521 0.088596 0.840530 O\n0.899521 0.911404 0.840530 O\n0.341499 0.351039 0.910246 O\n0.841499 0.648961 0.910246 O\n0.631557 0.426354 0.927413 O\n0.131557 0.573646 0.927413 O\n0.946168 0.157375 0.982234 O\n0.446168 0.842625 0.982234 O\n",
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"formula_full": "Li8 V12 Cr8 O48",
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{
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"structure_string": "K2 N6\n1.0\n-3.113248 3.113248 3.642060\n3.113248 -3.113248 3.642060\n3.113248 3.113248 -3.642060\nK N\n2 6\ndirect\n0.750000 0.750000 0.000000 K\n0.250000 0.250000 0.000000 K\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.134887 0.634887 0.769774 N\n0.865113 0.365113 0.230226 N\n0.634887 0.865113 0.500000 N\n0.365113 0.134887 0.500000 N\n",
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{
"id": "mp-559276",
"created_at": "2022-09-04T14:42:11.294761Z",
"structure_string": "Al4 B4 Pb4 O16\n1.0\n5.823832 0.000000 0.000000\n0.000000 7.063889 0.000000\n0.000000 0.000000 8.172511\nAl B Pb O\n4 4 4 16\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.750000 0.727326 0.757771 B\n0.750000 0.227326 0.742229 B\n0.250000 0.772674 0.257771 B\n0.250000 0.272674 0.242229 B\n0.250000 0.064610 0.640057 Pb\n0.250000 0.564610 0.859943 Pb\n0.750000 0.935390 0.359943 Pb\n0.750000 0.435390 0.140057 Pb\n0.955166 0.171962 0.815300 O\n0.955166 0.671962 0.684700 O\n0.455166 0.328038 0.315300 O\n0.750000 0.098194 0.108908 O\n0.044834 0.328038 0.315300 O\n0.250000 0.901806 0.891092 O\n0.750000 0.332633 0.598954 O\n0.250000 0.167367 0.098954 O\n0.544834 0.171962 0.815300 O\n0.044834 0.828038 0.184700 O\n0.250000 0.667367 0.401046 O\n0.750000 0.598194 0.391092 O\n0.544834 0.671962 0.684700 O\n0.750000 0.832633 0.901046 O\n0.250000 0.401806 0.608908 O\n0.455166 0.828038 0.184700 O\n",
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"formula_full": "Al4 B4 Pb4 O16",
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{
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