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{
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{
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{
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{
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"structure_string": "Li4 Nb4 V4 O16\n1.0\n-3.087246 5.331050 -0.008585\n-3.083537 1.771025 5.027901\n9.234405 1.753209 5.024388\nLi Nb V O\n4 4 4 16\ndirect\n0.132093 0.943387 0.190990 Li\n0.126664 0.442084 0.690495 Li\n0.873333 0.557920 0.309509 Li\n0.867919 0.056621 0.809017 Li\n0.499986 0.999975 0.499988 Nb\n0.499989 0.500001 0.999993 Nb\n0.491313 0.747596 0.750147 Nb\n0.508625 0.252400 0.249825 Nb\n0.999994 0.499972 0.000003 V\n0.500025 0.499972 0.500000 V\n0.999982 0.000023 0.500000 V\n0.500017 0.999988 0.999995 V\n0.269050 0.879359 0.391303 O\n0.262082 0.382549 0.893879 O\n0.268912 0.637887 0.629275 O\n0.259983 0.155835 0.123023 O\n0.740026 0.844221 0.876963 O\n0.731108 0.362115 0.370716 O\n0.737933 0.617448 0.106134 O\n0.730983 0.120600 0.608744 O\n0.271976 0.097520 0.623586 O\n0.259291 0.601594 0.120675 O\n0.718268 0.650142 0.622726 O\n0.725212 0.139550 0.122758 O\n0.740690 0.398451 0.879321 O\n0.728017 0.902490 0.376419 O\n0.274836 0.860452 0.877253 O\n0.281691 0.349848 0.377263 O\n",
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{
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"structure_string": "Eu2 Zn2 Pb2\n1.0\n2.440219 5.752059 0.000000\n-2.440219 5.752059 0.000000\n0.000000 5.132530 5.845073\nEu Zn Pb\n2 2 2\ndirect\n0.461153 0.461153 0.787085 Eu\n0.538847 0.538847 0.212915 Eu\n0.855226 0.855226 0.598584 Zn\n0.144774 0.144774 0.401416 Zn\n0.175835 0.175835 0.763907 Pb\n0.824165 0.824165 0.236093 Pb\n",
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{
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{
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{
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"structure_string": "Rb4 Th2 Mo6 O24\n1.0\n6.367794 9.225871 0.000000\n-6.367794 9.225871 0.000000\n0.000000 1.416574 5.289068\nRb Th Mo O\n4 2 6 24\ndirect\n0.543814 0.789280 0.070807 Rb\n0.210720 0.456186 0.429193 Rb\n0.456186 0.210720 0.929193 Rb\n0.789280 0.543814 0.570807 Rb\n0.123998 0.876002 0.250000 Th\n0.876002 0.123998 0.750000 Th\n0.345381 0.654619 0.750000 Mo\n0.654619 0.345381 0.250000 Mo\n0.256231 0.046343 0.605467 Mo\n0.953657 0.743769 0.894533 Mo\n0.743769 0.953657 0.394533 Mo\n0.046343 0.256231 0.105467 Mo\n0.110312 0.031382 0.853956 O\n0.968618 0.889688 0.646044 O\n0.889688 0.968618 0.146044 O\n0.031382 0.110312 0.353956 O\n0.284237 0.926850 0.398685 O\n0.073150 0.715763 0.101315 O\n0.715763 0.073150 0.601315 O\n0.926850 0.284237 0.898685 O\n0.225583 0.698159 0.532093 O\n0.301841 0.774417 0.967907 O\n0.774417 0.301841 0.467907 O\n0.698159 0.225583 0.032093 O\n0.394926 0.007679 0.741742 O\n0.992321 0.605074 0.758258 O\n0.605074 0.992321 0.258258 O\n0.007679 0.394926 0.241742 O\n0.240831 0.192975 0.398735 O\n0.807025 0.759169 0.101265 O\n0.759169 0.807025 0.601265 O\n0.192975 0.240831 0.898735 O\n0.499121 0.646304 0.580971 O\n0.353696 0.500879 0.919029 O\n0.500879 0.353696 0.419029 O\n0.646304 0.499121 0.080971 O\n",
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{
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"id": "mp-1219096",
"created_at": "2022-09-04T14:42:59.762732Z",
"structure_string": "Sm8 Sb3 O8\n1.0\n1.933851 6.851794 0.000000\n-1.933851 6.851794 0.000000\n0.000000 4.595940 14.766224\nSm Sb O\n8 3 8\ndirect\n0.717288 0.721426 0.911563 Sm\n0.278574 0.282712 0.088437 Sm\n0.642886 0.642696 0.569447 Sm\n0.357304 0.357114 0.430553 Sm\n0.876438 0.876569 0.653734 Sm\n0.123431 0.123562 0.346266 Sm\n0.455323 0.455463 0.831656 Sm\n0.544537 0.544677 0.168344 Sm\n0.173107 0.170108 0.732849 Sb\n0.829892 0.826893 0.267151 Sb\n0.964339 0.035661 0.000000 Sb\n0.469229 0.469064 0.632747 O\n0.530936 0.530771 0.367253 O\n0.880328 0.884593 0.799758 O\n0.115407 0.119672 0.200242 O\n0.165174 0.164610 0.485938 O\n0.835390 0.834826 0.514062 O\n0.292634 0.300218 0.933985 O\n0.699782 0.707366 0.066015 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sm",
"Sb",
"O"
],
"chemical_system": "O-Sb-Sm",
"density": 7.197603703310639,
"density_atomic": 0.048554204849252464,
"volume": 391.3152333353992,
"volume_molar": 12.402923245673781,
"formula_full": "Sm8 Sb3 O8",
"formula_reduced": "Sm8Sb3O8",
"formula_anonymous": "A3B8C8",
"energy": -148.15038556,
"energy_per_atom": -7.79738871368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.07838556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.121000Z",
"spacegroup": 5
},
{
"id": "mp-1179374",
"created_at": "2022-09-04T14:42:57.040591Z",
"structure_string": "Sr1 H16 O10\n1.0\n6.297984 0.000000 0.000000\n0.087721 6.358955 0.000000\n0.100692 0.019592 7.012782\nSr H O\n1 16 10\ndirect\n0.989836 0.001770 0.011206 Sr\n0.667998 0.335333 0.200854 H\n0.722729 0.146822 0.345126 H\n0.336856 0.678010 0.190180 H\n0.289012 0.901197 0.291668 H\n0.102340 0.288996 0.292995 H\n0.326003 0.331812 0.185289 H\n0.679152 0.660504 0.196164 H\n0.899231 0.704553 0.300010 H\n0.280850 0.903034 0.712763 H\n0.332343 0.679201 0.812118 H\n0.662455 0.320548 0.808946 H\n0.712274 0.092189 0.713117 H\n0.677691 0.665584 0.811119 H\n0.901603 0.725234 0.709808 H\n0.319966 0.331544 0.812425 H\n0.099731 0.279851 0.707583 H\n0.499403 0.495755 0.107311 O\n0.501119 0.496753 0.893428 O\n0.787970 0.244511 0.255953 O\n0.220877 0.777162 0.239437 O\n0.227422 0.218052 0.236403 O\n0.774371 0.773882 0.245580 O\n0.215122 0.776927 0.765997 O\n0.778592 0.221754 0.756754 O\n0.770234 0.785480 0.764415 O\n0.224820 0.215317 0.766416 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.5593699779674872,
"density_atomic": 0.09613601610961106,
"volume": 280.85207909193474,
"volume_molar": 6.264187974186237,
"formula_full": "Sr1 H16 O10",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -141.73693572,
"energy_per_atom": -5.2495161377777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.86693572,
"band_gap": 3.3644,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.874000Z",
"spacegroup": 1
}
]
}