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{
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{
"id": "mp-22167",
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"structure_string": "Zr6 Ga2 Co1\n1.0\n3.939285 -6.823042 0.000000\n3.939285 6.823042 0.000000\n0.000000 0.000000 3.354316\nZr Ga Co\n6 2 1\ndirect\n0.249698 0.000000 0.000000 Zr\n0.750302 0.750302 0.000000 Zr\n0.000000 0.249698 0.000000 Zr\n0.000000 0.594971 0.500000 Zr\n0.405029 0.405029 0.500000 Zr\n0.594971 0.000000 0.500000 Zr\n0.333333 0.666667 0.000000 Ga\n0.666667 0.333333 0.000000 Ga\n0.000000 0.000000 0.500000 Co\n",
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{
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"structure_string": "Zr6 Ga16 Ru7\n1.0\n0.000000 6.217754 6.217754\n6.217754 0.000000 6.217754\n6.217754 6.217754 0.000000\nZr Ga Ru\n6 16 7\ndirect\n0.708668 0.708668 0.291332 Zr\n0.291332 0.708668 0.291332 Zr\n0.708668 0.291332 0.291332 Zr\n0.291332 0.291332 0.708668 Zr\n0.708668 0.291332 0.708668 Zr\n0.291332 0.708668 0.708668 Zr\n0.878226 0.878226 0.365323 Ga\n0.878226 0.365323 0.878226 Ga\n0.365323 0.878226 0.878226 Ga\n0.878226 0.878226 0.878226 Ga\n0.121774 0.121774 0.634677 Ga\n0.121774 0.634677 0.121774 Ga\n0.634677 0.121774 0.121774 Ga\n0.121774 0.121774 0.121774 Ga\n0.656895 0.656895 0.029314 Ga\n0.656895 0.029314 0.656895 Ga\n0.029314 0.656895 0.656895 Ga\n0.656895 0.656895 0.656895 Ga\n0.343105 0.343105 0.970686 Ga\n0.343105 0.970686 0.343105 Ga\n0.970686 0.343105 0.343105 Ga\n0.343105 0.343105 0.343105 Ga\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
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"updated_at": "2021-11-28T01:36:43.731000Z",
"spacegroup": 225
},
{
"id": "mp-1193205",
"created_at": "2022-09-04T14:47:46.732381Z",
"structure_string": "Zr6 Ga16 Rh7\n1.0\n0.000000 6.217145 6.217145\n6.217145 0.000000 6.217145\n6.217145 6.217145 0.000000\nZr Ga Rh\n6 16 7\ndirect\n0.695248 0.695248 0.304752 Zr\n0.304752 0.695248 0.304752 Zr\n0.695248 0.304752 0.304752 Zr\n0.304752 0.304752 0.695248 Zr\n0.695248 0.304752 0.695248 Zr\n0.304752 0.695248 0.695248 Zr\n0.878108 0.878108 0.365677 Ga\n0.878108 0.365677 0.878108 Ga\n0.365677 0.878108 0.878108 Ga\n0.878108 0.878108 0.878108 Ga\n0.121892 0.121892 0.634323 Ga\n0.121892 0.634323 0.121892 Ga\n0.634323 0.121892 0.121892 Ga\n0.121892 0.121892 0.121892 Ga\n0.657316 0.657316 0.028051 Ga\n0.657316 0.028051 0.657316 Ga\n0.028051 0.657316 0.657316 Ga\n0.657316 0.657316 0.657316 Ga\n0.342684 0.342684 0.971949 Ga\n0.342684 0.971949 0.342684 Ga\n0.971949 0.342684 0.342684 Ga\n0.342684 0.342684 0.342684 Ga\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n",
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},
{
"id": "mp-1194002",
"created_at": "2022-09-04T14:39:41.041056Z",
"structure_string": "Zr6 Ga16 Pt7\n1.0\n0.000000 6.262971 6.262971\n6.262971 0.000000 6.262971\n6.262971 6.262971 0.000000\nZr Ga Pt\n6 16 7\ndirect\n0.688802 0.688802 0.311198 Zr\n0.311198 0.688802 0.311198 Zr\n0.688802 0.311198 0.311198 Zr\n0.311198 0.311198 0.688802 Zr\n0.688802 0.311198 0.688802 Zr\n0.311198 0.688802 0.688802 Zr\n0.879621 0.879621 0.361136 Ga\n0.879621 0.361136 0.879621 Ga\n0.361136 0.879621 0.879621 Ga\n0.879621 0.879621 0.879621 Ga\n0.120379 0.120379 0.638864 Ga\n0.120379 0.638864 0.120379 Ga\n0.638864 0.120379 0.120379 Ga\n0.120379 0.120379 0.120379 Ga\n0.660981 0.660981 0.017056 Ga\n0.660981 0.017056 0.660981 Ga\n0.017056 0.660981 0.660981 Ga\n0.660981 0.660981 0.660981 Ga\n0.339019 0.339019 0.982944 Ga\n0.339019 0.982944 0.339019 Ga\n0.982944 0.339019 0.339019 Ga\n0.339019 0.339019 0.339019 Ga\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n",
"nsites": 29,
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"elements": [
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"chemical_system": "Ga-Pt-Zr",
"density": 10.235415506697416,
"density_atomic": 0.059023750214689516,
"volume": 491.3276417461972,
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"formula_full": "Zr6 Ga16 Pt7",
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"energy": -161.62840572,
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"updated_at": "2021-11-28T01:34:28.670000Z",
"spacegroup": 225
},
{
"id": "mp-1194145",
"created_at": "2022-09-04T14:43:15.090193Z",
"structure_string": "Zr6 Ga16 Pd7\n1.0\n0.000000 6.268236 6.268236\n6.268236 0.000000 6.268236\n6.268236 6.268236 0.000000\nZr Ga Pd\n6 16 7\ndirect\n0.691710 0.691710 0.308290 Zr\n0.308290 0.691710 0.308290 Zr\n0.691710 0.308290 0.308290 Zr\n0.308290 0.308290 0.691710 Zr\n0.691710 0.308290 0.691710 Zr\n0.308290 0.691710 0.691710 Zr\n0.878544 0.878544 0.364369 Ga\n0.878544 0.364369 0.878544 Ga\n0.364369 0.878544 0.878544 Ga\n0.878544 0.878544 0.878544 Ga\n0.121456 0.121456 0.635631 Ga\n0.121456 0.635631 0.121456 Ga\n0.635631 0.121456 0.121456 Ga\n0.121456 0.121456 0.121456 Ga\n0.660203 0.660203 0.019391 Ga\n0.660203 0.019391 0.660203 Ga\n0.019391 0.660203 0.660203 Ga\n0.660203 0.660203 0.660203 Ga\n0.339797 0.339797 0.980609 Ga\n0.339797 0.980609 0.339797 Ga\n0.980609 0.339797 0.339797 Ga\n0.339797 0.339797 0.339797 Ga\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n",
"nsites": 29,
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"elements": [
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"formula_full": "Zr6 Ga16 Pd7",
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},
{
"id": "mp-1194111",
"created_at": "2022-09-04T14:42:59.030394Z",
"structure_string": "Zr6 Ga16 Os7\n1.0\n0.000000 6.230084 6.230084\n6.230084 0.000000 6.230084\n6.230084 6.230084 0.000000\nZr Ga Os\n6 16 7\ndirect\n0.718918 0.718918 0.281082 Zr\n0.281082 0.718918 0.281082 Zr\n0.718918 0.281082 0.281082 Zr\n0.281082 0.281082 0.718918 Zr\n0.718918 0.281082 0.718918 Zr\n0.281082 0.718918 0.718918 Zr\n0.876230 0.876230 0.371310 Ga\n0.876230 0.371310 0.876230 Ga\n0.371310 0.876230 0.876230 Ga\n0.876230 0.876230 0.876230 Ga\n0.123770 0.123770 0.628690 Ga\n0.123770 0.628690 0.123770 Ga\n0.628690 0.123770 0.123770 Ga\n0.123770 0.123770 0.123770 Ga\n0.654411 0.654411 0.036767 Ga\n0.654411 0.036767 0.654411 Ga\n0.036767 0.654411 0.654411 Ga\n0.654411 0.654411 0.654411 Ga\n0.345589 0.345589 0.963233 Ga\n0.345589 0.963233 0.345589 Ga\n0.963233 0.345589 0.345589 Ga\n0.345589 0.345589 0.345589 Ga\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.000000 Os\n",
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"elements": [
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"formula_full": "Zr6 Ga16 Os7",
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},
{
"id": "mp-1194195",
"created_at": "2022-09-04T14:40:34.683634Z",
"structure_string": "Zr6 Ga16 Ir7\n1.0\n0.000000 6.229552 6.229552\n6.229552 0.000000 6.229552\n6.229552 6.229552 0.000000\nZr Ga Ir\n6 16 7\ndirect\n0.695466 0.695466 0.304534 Zr\n0.304534 0.695466 0.304534 Zr\n0.695466 0.304534 0.304534 Zr\n0.304534 0.304534 0.695466 Zr\n0.695466 0.304534 0.695466 Zr\n0.304534 0.695466 0.695466 Zr\n0.878129 0.878129 0.365612 Ga\n0.878129 0.365612 0.878129 Ga\n0.365612 0.878129 0.878129 Ga\n0.878129 0.878129 0.878129 Ga\n0.121871 0.121871 0.634388 Ga\n0.121871 0.634388 0.121871 Ga\n0.634388 0.121871 0.121871 Ga\n0.121871 0.121871 0.121871 Ga\n0.655736 0.655736 0.032791 Ga\n0.655736 0.032791 0.655736 Ga\n0.032791 0.655736 0.655736 Ga\n0.655736 0.655736 0.655736 Ga\n0.344264 0.344264 0.967209 Ga\n0.344264 0.967209 0.344264 Ga\n0.967209 0.344264 0.344264 Ga\n0.344264 0.344264 0.344264 Ga\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n",
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"formula_full": "Zr6 Ga16 Ir7",
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},
{
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"structure_string": "Zr6 Fe1 Te2\n1.0\n3.923958 -6.796495 0.000000\n3.923958 6.796495 0.000000\n0.000000 0.000000 3.603935\nZr Fe Te\n6 1 2\ndirect\n0.760083 0.760083 0.500000 Zr\n0.000000 0.597513 0.000000 Zr\n0.239917 0.000000 0.500000 Zr\n0.000000 0.239917 0.500000 Zr\n0.597513 0.000000 0.000000 Zr\n0.402487 0.402487 0.000000 Zr\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.500000 Te\n0.333333 0.666667 0.500000 Te\n",
"nsites": 9,
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"elements": [
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"formula_full": "Zr6 Fe1 Te2",
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},
{
"id": "mp-1207523",
"created_at": "2022-09-04T14:41:13.383179Z",
"structure_string": "Zr12 Fe2 Sn4 H20\n1.0\n4.095268 -7.093212 0.000000\n4.095268 7.093212 0.000000\n0.000000 0.000000 7.339850\nZr Fe Sn H\n12 2 4 20\ndirect\n0.745764 0.000000 0.000000 Zr\n0.000000 0.745764 0.000000 Zr\n0.745764 0.000000 0.500000 Zr\n0.254236 0.254236 0.000000 Zr\n0.000000 0.745764 0.500000 Zr\n0.254236 0.254236 0.500000 Zr\n0.421013 0.046636 0.250000 Zr\n0.953364 0.374378 0.250000 Zr\n0.046636 0.421013 0.750000 Zr\n0.625622 0.578987 0.250000 Zr\n0.374378 0.953364 0.750000 Zr\n0.578987 0.625622 0.750000 Zr\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.333333 0.666667 0.042928 Sn\n0.333333 0.666667 0.457072 Sn\n0.666667 0.333333 0.957072 Sn\n0.666667 0.333333 0.542928 Sn\n0.279153 0.000000 0.000000 H\n0.000000 0.279153 0.000000 H\n0.279153 0.000000 0.500000 H\n0.720847 0.720847 0.000000 H\n0.000000 0.279153 0.500000 H\n0.720847 0.720847 0.500000 H\n0.403477 0.291584 0.250000 H\n0.708416 0.111893 0.250000 H\n0.291584 0.403477 0.750000 H\n0.888107 0.596523 0.250000 H\n0.111893 0.708416 0.750000 H\n0.596523 0.888107 0.750000 H\n0.118372 0.237031 0.250000 H\n0.762969 0.881341 0.250000 H\n0.237031 0.118372 0.750000 H\n0.118659 0.881628 0.250000 H\n0.881341 0.762969 0.750000 H\n0.881628 0.118659 0.750000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n",
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"volume": 426.4247939123427,
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"formula_full": "Zr12 Fe2 Sn4 H20",
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"energy": -223.20086356,
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},
{
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"elements": [
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],
"chemical_system": "Fe-Sn-Zr",
"density": 7.169508771751659,
"density_atomic": 0.046226262051224105,
"volume": 194.69452213174725,
"volume_molar": 13.027531305314636,
"formula_full": "Zr6 Fe1 Sn2",
"formula_reduced": "Zr6FeSn2",
"formula_anonymous": "AB2C6",
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"updated_at": "2021-11-28T01:37:56.447000Z",
"spacegroup": 189
},
{
"id": "mp-1207433",
"created_at": "2022-09-04T14:40:40.277322Z",
"structure_string": "Zr24 Fe4 Se8\n1.0\n0.000000 0.000000 3.509653\n12.930837 0.000000 0.000000\n0.000000 16.042208 0.000000\nZr Fe Se\n24 4 8\ndirect\n0.000000 0.333390 0.487431 Zr\n0.000000 0.666610 0.512569 Zr\n0.500000 0.166610 0.987431 Zr\n0.500000 0.833390 0.012569 Zr\n0.000000 0.091091 0.578862 Zr\n0.000000 0.908909 0.421138 Zr\n0.500000 0.408909 0.078862 Zr\n0.500000 0.591091 0.921138 Zr\n0.000000 0.699610 0.302504 Zr\n0.000000 0.300390 0.697496 Zr\n0.500000 0.800390 0.802504 Zr\n0.500000 0.199610 0.197496 Zr\n0.000000 0.027379 0.104784 Zr\n0.000000 0.972621 0.895216 Zr\n0.500000 0.472621 0.604784 Zr\n0.500000 0.527379 0.395217 Zr\n0.000000 0.618564 0.079168 Zr\n0.000000 0.381436 0.920832 Zr\n0.500000 0.881436 0.579168 Zr\n0.500000 0.118564 0.420832 Zr\n0.000000 0.413652 0.245173 Zr\n0.000000 0.586348 0.754827 Zr\n0.500000 0.086348 0.745173 Zr\n0.500000 0.913652 0.254827 Zr\n0.000000 0.258160 0.087385 Fe\n0.000000 0.741840 0.912615 Fe\n0.500000 0.241840 0.587385 Fe\n0.500000 0.758160 0.412615 Fe\n0.000000 0.813103 0.151974 Se\n0.000000 0.186897 0.848026 Se\n0.500000 0.686897 0.651974 Se\n0.500000 0.313103 0.348026 Se\n0.000000 0.070563 0.290482 Se\n0.000000 0.929437 0.709518 Se\n0.500000 0.429437 0.790482 Se\n0.500000 0.570563 0.209518 Se\n",
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"elements": [
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],
"chemical_system": "Fe-Se-Zr",
"density": 6.943860480047027,
"density_atomic": 0.049447864522408555,
"volume": 728.0395290616784,
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"formula_full": "Zr24 Fe4 Se8",
"formula_reduced": "Zr6FeSe2",
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"updated_at": "2021-11-28T01:35:04.279000Z",
"spacegroup": 58
},
{
"id": "mp-12962",
"created_at": "2022-09-04T14:41:04.790087Z",
"structure_string": "Zr6 Fe1 Sb2\n1.0\n3.924525 -6.797476 0.000000\n3.924525 6.797476 0.000000\n0.000000 0.000000 3.621370\nZr Fe Sb\n6 1 2\ndirect\n0.600130 0.000000 0.500000 Zr\n0.000000 0.240023 0.000000 Zr\n0.759977 0.759977 0.000000 Zr\n0.399870 0.399870 0.500000 Zr\n0.000000 0.600130 0.500000 Zr\n0.240023 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n",
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"elements": [
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],
"chemical_system": "Fe-Sb-Zr",
"density": 7.276886405790679,
"density_atomic": 0.046580573515589696,
"volume": 193.213593580763,
"volume_molar": 12.928438414319858,
"formula_full": "Zr6 Fe1 Sb2",
"formula_reduced": "Zr6FeSb2",
"formula_anonymous": "AB2C6",
"energy": -73.08569706999998,
"energy_per_atom": -8.120633007777776,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:13.865000Z",
"spacegroup": 189
}
]
}