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{
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{
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{
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{
"id": "mp-1228637",
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"structure_string": "B2 Mo2 W2\n1.0\n0.000000 3.931824 3.956160\n2.387964 0.000000 3.956160\n2.387964 3.931824 0.000000\nB Mo W\n2 2 2\ndirect\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.330643 0.669357 0.330643 Mo\n0.669357 0.330643 0.669357 Mo\n0.168725 0.168725 0.831275 W\n0.831275 0.831275 0.168725 W\n",
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{
"id": "mp-541912",
"created_at": "2022-09-04T14:41:12.415057Z",
"structure_string": "Zr2 Br2 N2\n1.0\n10.253836 -1.844568 0.000000\n10.253836 1.844568 0.000000\n9.922016 0.000000 3.177607\nZr Br N\n2 2 2\ndirect\n0.875928 0.875928 0.875928 Zr\n0.124072 0.124072 0.124072 Zr\n0.607684 0.607684 0.607684 Br\n0.392316 0.392316 0.392316 Br\n0.804865 0.804865 0.804865 N\n0.195135 0.195135 0.195135 N\n",
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{
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{
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"structure_string": "Li10 Bi4 P10 O36\n1.0\n6.790296 0.000000 0.000000\n-0.279972 9.528991 0.000000\n-0.264746 -1.449747 11.142255\nLi Bi P O\n10 4 10 36\ndirect\n0.983314 0.043318 0.864264 Li\n0.016686 0.956682 0.135736 Li\n0.179563 0.889559 0.646169 Li\n0.869519 0.775663 0.336823 Li\n0.405977 0.725288 0.403924 Li\n0.820437 0.110441 0.353831 Li\n0.130481 0.224337 0.663177 Li\n0.594023 0.274712 0.596076 Li\n0.337870 0.374513 0.852614 Li\n0.662130 0.625487 0.147386 Li\n0.337710 0.763655 0.937361 Bi\n0.777449 0.634648 0.607349 Bi\n0.222551 0.365352 0.392651 Bi\n0.662290 0.236345 0.062639 Bi\n0.277077 0.578984 0.658756 P\n0.147699 0.579378 0.165350 P\n0.824042 0.732916 0.908323 P\n0.514130 0.932216 0.216389 P\n0.219080 0.005567 0.403594 P\n0.485870 0.067784 0.783611 P\n0.175958 0.267084 0.091677 P\n0.780920 0.994433 0.596406 P\n0.722923 0.421016 0.341244 P\n0.852301 0.420622 0.834650 P\n0.255283 0.886793 0.478641 O\n0.583368 0.974309 0.671628 O\n0.351549 0.915197 0.116033 O\n0.040863 0.974180 0.316529 O\n0.959137 0.025820 0.683471 O\n0.648451 0.084803 0.883967 O\n0.416632 0.025691 0.328372 O\n0.689949 0.026227 0.186745 O\n0.744717 0.113207 0.521359 O\n0.208483 0.153647 0.479258 O\n0.421136 0.204476 0.737729 O\n0.010494 0.158785 0.043701 O\n0.032193 0.330637 0.827953 O\n0.270578 0.234958 0.209689 O\n0.699633 0.391994 0.929089 O\n0.883694 0.307242 0.331141 O\n0.340737 0.278920 0.001268 O\n0.310051 0.973773 0.813255 O\n0.563084 0.370365 0.426185 O\n0.188308 0.432252 0.602726 O\n0.065355 0.415891 0.116151 O\n0.637260 0.436321 0.214390 O\n0.362740 0.563679 0.785610 O\n0.934645 0.584109 0.883849 O\n0.811692 0.567748 0.397274 O\n0.436916 0.629635 0.573815 O\n0.249191 0.574328 0.288966 O\n0.659263 0.721080 0.998732 O\n0.116306 0.692758 0.668859 O\n0.300367 0.608006 0.070911 O\n0.729422 0.765042 0.790311 O\n0.967807 0.669363 0.172047 O\n0.989506 0.841215 0.956299 O\n0.578864 0.795524 0.262271 O\n0.791517 0.846353 0.520742 O\n0.750809 0.425672 0.711034 O\n",
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{
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"structure_string": "K4 Mo4 O14\n1.0\n7.110759 0.000000 0.000000\n0.529925 7.405038 0.000000\n2.779138 0.926874 7.168930\nK Mo O\n4 4 14\ndirect\n0.694253 0.837118 0.840532 K\n0.305747 0.162882 0.159468 K\n0.754380 0.379428 0.565006 K\n0.245620 0.620572 0.434994 K\n0.240888 0.090695 0.698687 Mo\n0.759112 0.909305 0.301313 Mo\n0.170183 0.650052 0.945950 Mo\n0.829817 0.349948 0.054050 Mo\n0.503111 0.094312 0.655794 O\n0.496889 0.905688 0.344206 O\n0.940091 0.535361 0.860540 O\n0.059909 0.464639 0.139460 O\n0.117472 0.187637 0.910447 O\n0.882528 0.812363 0.089553 O\n0.826101 0.770375 0.478284 O\n0.173899 0.229625 0.521716 O\n0.851457 0.146610 0.265250 O\n0.148543 0.853390 0.734750 O\n0.288099 0.785175 0.047725 O\n0.711901 0.214825 0.952275 O\n0.622982 0.457352 0.210621 O\n0.377018 0.542648 0.789379 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "K-Mo-O",
"density": 3.36145396974178,
"density_atomic": 0.058280744351451495,
"volume": 377.48316780810103,
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"formula_full": "K4 Mo4 O14",
"formula_reduced": "K2Mo2O7",
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"updated_at": "2021-11-28T01:35:54.722000Z",
"spacegroup": 2
},
{
"id": "mp-569364",
"created_at": "2022-09-04T14:44:41.406185Z",
"structure_string": "Be44 Re2\n1.0\n0.000000 5.749015 5.749015\n5.749015 0.000000 5.749015\n5.749015 5.749015 0.000000\nBe Re\n44 2\ndirect\n0.114594 0.385406 0.385406 Be\n0.681402 0.949417 0.949417 Be\n0.949417 0.681402 0.949417 Be\n0.830236 0.568598 0.300583 Be\n0.625000 0.125000 0.125000 Be\n0.864594 0.135406 0.864594 Be\n0.135406 0.135406 0.864594 Be\n0.568598 0.300583 0.300583 Be\n0.135406 0.864594 0.135406 Be\n0.625000 0.125000 0.625000 Be\n0.949417 0.949417 0.419764 Be\n0.681402 0.419764 0.949417 Be\n0.114594 0.114594 0.385406 Be\n0.568598 0.300583 0.830236 Be\n0.385406 0.114594 0.114594 Be\n0.419764 0.681402 0.949417 Be\n0.949417 0.949417 0.681402 Be\n0.864594 0.864594 0.135406 Be\n0.568598 0.830236 0.300583 Be\n0.300583 0.300583 0.830236 Be\n0.300583 0.568598 0.300583 Be\n0.125000 0.125000 0.125000 Be\n0.681402 0.949417 0.419764 Be\n0.949417 0.419764 0.681402 Be\n0.300583 0.830236 0.300583 Be\n0.125000 0.625000 0.625000 Be\n0.300583 0.830236 0.568598 Be\n0.135406 0.864594 0.864594 Be\n0.419764 0.949417 0.949417 Be\n0.385406 0.385406 0.114594 Be\n0.625000 0.625000 0.625000 Be\n0.864594 0.135406 0.135406 Be\n0.830236 0.300583 0.300583 Be\n0.300583 0.568598 0.830236 Be\n0.949417 0.681402 0.419764 Be\n0.419764 0.949417 0.681402 Be\n0.300583 0.300583 0.568598 Be\n0.125000 0.125000 0.625000 Be\n0.830236 0.300583 0.568598 Be\n0.114594 0.385406 0.114594 Be\n0.949417 0.419764 0.949417 Be\n0.125000 0.625000 0.125000 Be\n0.385406 0.114594 0.385406 Be\n0.625000 0.625000 0.125000 Be\n0.750000 0.750000 0.750000 Re\n0.500000 0.500000 0.500000 Re\n",
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],
"chemical_system": "Be-Re",
"density": 3.359981469520108,
"density_atomic": 0.12104518281011276,
"volume": 380.02338409585116,
"volume_molar": 4.975118067645132,
"formula_full": "Be44 Re2",
"formula_reduced": "Be22Re",
"formula_anonymous": "AB22",
"energy": -192.40958206,
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"updated_at": "2021-11-28T01:36:45.612000Z",
"spacegroup": 227
},
{
"id": "mp-31100",
"created_at": "2022-09-04T14:43:23.013233Z",
"structure_string": "Ce3 Ir9\n1.0\n8.983724 -2.663629 0.000000\n8.983724 2.663629 0.000000\n8.193971 0.000000 4.545443\nCe Ir\n3 9\ndirect\n0.000000 0.000000 0.000000 Ce\n0.138829 0.138829 0.138829 Ce\n0.861171 0.861171 0.861171 Ce\n0.500000 0.500000 0.500000 Ir\n0.333269 0.333269 0.333269 Ir\n0.666731 0.666731 0.666731 Ir\n0.081476 0.582926 0.582926 Ir\n0.582926 0.582926 0.081476 Ir\n0.582926 0.081476 0.582926 Ir\n0.417074 0.918524 0.417074 Ir\n0.918524 0.417074 0.417074 Ir\n0.417074 0.417074 0.918524 Ir\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ce-Ir",
"density": 16.413908460998773,
"density_atomic": 0.05516262172117239,
"volume": 217.53860903594776,
"volume_molar": 10.917067702909044,
"formula_full": "Ce3 Ir9",
"formula_reduced": "CeIr3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:36:13.961000Z",
"spacegroup": 166
}
]
}