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{
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{
"id": "mp-1193926",
"created_at": "2022-09-04T14:46:29.746862Z",
"structure_string": "K6 Lu2 P4 O16\n1.0\n5.654686 0.000000 0.000000\n0.000000 7.511646 0.000000\n0.000000 0.227304 9.355275\nK Lu P O\n6 2 4 16\ndirect\n0.250000 0.204832 0.919653 K\n0.750000 0.795168 0.080347 K\n0.250000 0.638630 0.585777 K\n0.750000 0.361370 0.414223 K\n0.250000 0.497411 0.191672 K\n0.750000 0.502589 0.808328 K\n0.250000 0.990942 0.285560 Lu\n0.750000 0.009058 0.714440 Lu\n0.250000 0.181230 0.571255 P\n0.750000 0.818770 0.428745 P\n0.750000 0.223694 0.093235 P\n0.250000 0.776306 0.906765 P\n0.250000 0.983688 0.527813 O\n0.750000 0.016312 0.472187 O\n0.250000 0.291443 0.428279 O\n0.750000 0.708557 0.571721 O\n0.025649 0.224516 0.661985 O\n0.525649 0.775484 0.338015 O\n0.974351 0.775484 0.338015 O\n0.474351 0.224516 0.661985 O\n0.974793 0.146475 0.169761 O\n0.474793 0.853525 0.830239 O\n0.025207 0.853525 0.830239 O\n0.525207 0.146475 0.169761 O\n0.750000 0.166860 0.934088 O\n0.250000 0.833140 0.065912 O\n0.750000 0.428503 0.103951 O\n0.250000 0.571497 0.896049 O\n",
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"formula_full": "K6 Lu2 P4 O16",
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},
{
"id": "mp-1190360",
"created_at": "2022-09-04T14:46:33.762788Z",
"structure_string": "Ca4 Se4 O16\n1.0\n7.198376 0.000000 0.000000\n0.000000 6.797234 0.000000\n0.000000 5.079932 6.750391\nCa Se O\n4 4 16\ndirect\n0.350811 0.810988 0.781144 Ca\n0.149189 0.810988 0.281144 Ca\n0.649189 0.189012 0.218856 Ca\n0.850811 0.189012 0.718856 Ca\n0.338327 0.309246 0.805265 Se\n0.161673 0.309246 0.305265 Se\n0.661673 0.690754 0.194735 Se\n0.838327 0.690754 0.694735 Se\n0.499367 0.177745 0.754193 O\n0.000633 0.177745 0.254193 O\n0.500633 0.822255 0.245807 O\n0.999367 0.822255 0.745807 O\n0.155454 0.116811 0.892128 O\n0.344546 0.116811 0.392128 O\n0.844546 0.883189 0.107872 O\n0.655454 0.883189 0.607872 O\n0.399584 0.340729 0.980064 O\n0.100416 0.340729 0.480064 O\n0.600416 0.659271 0.019936 O\n0.899584 0.659271 0.519936 O\n0.289335 0.599839 0.615012 O\n0.210665 0.599839 0.115012 O\n0.710665 0.400161 0.384988 O\n0.789335 0.400161 0.884988 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.680857275117744,
"density_atomic": 0.07266337467429096,
"volume": 330.2901923779139,
"volume_molar": 8.287725125613653,
"formula_full": "Ca4 Se4 O16",
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"updated_at": "2021-11-28T01:37:35.358000Z",
"spacegroup": 14
},
{
"id": "mp-1196653",
"created_at": "2022-09-04T14:46:30.776990Z",
"structure_string": "Ga16 Sb4 S36 N12 O8\n1.0\n12.980370 0.000000 0.000000\n0.000000 12.980370 0.000000\n0.000000 0.000000 12.980370\nGa Sb S N O\n16 4 36 12 8\ndirect\n0.962801 0.037188 0.320476 Ga\n0.679524 0.462801 0.462812 Ga\n0.537188 0.179524 0.037199 Ga\n0.462801 0.462812 0.679524 Ga\n0.179524 0.037199 0.537188 Ga\n0.037188 0.320476 0.962801 Ga\n0.037199 0.537188 0.179524 Ga\n0.320476 0.962801 0.037188 Ga\n0.462812 0.679524 0.462801 Ga\n0.537199 0.962812 0.820476 Ga\n0.820476 0.537199 0.962812 Ga\n0.962812 0.820476 0.537199 Ga\n0.877537 0.122463 0.622463 Ga\n0.377537 0.377537 0.377537 Ga\n0.622463 0.877537 0.122463 Ga\n0.122463 0.622463 0.877537 Ga\n0.113895 0.113895 0.113895 Sb\n0.886105 0.613895 0.386105 Sb\n0.613895 0.386105 0.886105 Sb\n0.386105 0.886105 0.613895 Sb\n0.931280 0.076834 0.157717 S\n0.842283 0.431280 0.423166 S\n0.576834 0.342283 0.068720 S\n0.431280 0.423166 0.842283 S\n0.342283 0.068720 0.576834 S\n0.076834 0.157717 0.931280 S\n0.068720 0.576834 0.342283 S\n0.157717 0.931280 0.076834 S\n0.423166 0.842283 0.431280 S\n0.568720 0.923166 0.657717 S\n0.657717 0.568720 0.923166 S\n0.923166 0.657717 0.568720 S\n0.139552 0.042244 0.361228 S\n0.638772 0.639552 0.457756 S\n0.542244 0.138772 0.860448 S\n0.639552 0.457756 0.638772 S\n0.138772 0.860448 0.542244 S\n0.042244 0.361228 0.139552 S\n0.860448 0.542244 0.138772 S\n0.361228 0.139552 0.042244 S\n0.457756 0.638772 0.639552 S\n0.360448 0.957756 0.861228 S\n0.861228 0.360448 0.957756 S\n0.957756 0.861228 0.360448 S\n0.890299 0.169261 0.433963 S\n0.566037 0.390299 0.330739 S\n0.669261 0.066037 0.109701 S\n0.390299 0.330739 0.566037 S\n0.066037 0.109701 0.669261 S\n0.169261 0.433963 0.890299 S\n0.109701 0.669261 0.066037 S\n0.433963 0.890299 0.169261 S\n0.330739 0.566037 0.390299 S\n0.609701 0.830739 0.933963 S\n0.933963 0.609701 0.830739 S\n0.830739 0.933963 0.609701 S\n0.994742 0.234984 0.432941 N\n0.567059 0.494742 0.265016 N\n0.734984 0.067059 0.005258 N\n0.494742 0.265016 0.567059 N\n0.067059 0.005258 0.734984 N\n0.234984 0.432941 0.994742 N\n0.005258 0.734984 0.067059 N\n0.432941 0.994742 0.234984 N\n0.265016 0.567059 0.494742 N\n0.505258 0.765016 0.932941 N\n0.932941 0.505258 0.765016 N\n0.765016 0.932941 0.505258 N\n0.898986 0.398986 0.101014 O\n0.398986 0.101014 0.898986 O\n0.101014 0.898986 0.398986 O\n0.601014 0.601014 0.601014 O\n0.802049 0.197951 0.697951 O\n0.302049 0.302049 0.302049 O\n0.697951 0.802049 0.197951 O\n0.197951 0.697951 0.802049 O\n",
"nsites": 76,
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"elements": [
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"S",
"N",
"O"
],
"chemical_system": "Ga-N-O-S-Sb",
"density": 2.3180246118875636,
"density_atomic": 0.0347498053473746,
"volume": 2187.062610574937,
"volume_molar": 17.329998541862285,
"formula_full": "Ga16 Sb4 S36 N12 O8",
"formula_reduced": "Ga4SbS9N3O2",
"formula_anonymous": "AB2C3D4E9",
"energy": -333.76277176,
"energy_per_atom": -4.391615417894737,
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"energy_uncorrected": -328.26677176,
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"updated_at": "2021-11-28T01:37:30.973000Z",
"spacegroup": 198
},
{
"id": "mp-568847",
"created_at": "2022-09-04T14:46:34.181774Z",
"structure_string": "K32 Ge8 Se32\n1.0\n13.476914 0.000000 0.000000\n0.000000 13.476914 0.000000\n0.000000 0.000000 13.476914\nK Ge Se\n32 8 32\ndirect\n0.411604 0.149064 0.367583 K\n0.850272 0.850272 0.149728 K\n0.850936 0.367583 0.588396 K\n0.867583 0.350936 0.088396 K\n0.850936 0.632417 0.411604 K\n0.350936 0.088396 0.867583 K\n0.911604 0.867583 0.649064 K\n0.850272 0.149728 0.850272 K\n0.649728 0.350272 0.350272 K\n0.149728 0.850272 0.850272 K\n0.649728 0.649728 0.649728 K\n0.088396 0.867583 0.350936 K\n0.350272 0.649728 0.350272 K\n0.367583 0.588396 0.850936 K\n0.132417 0.649064 0.088396 K\n0.632417 0.588396 0.149064 K\n0.588396 0.850936 0.367583 K\n0.149064 0.367583 0.411604 K\n0.649064 0.911604 0.867583 K\n0.149064 0.632417 0.588396 K\n0.632417 0.411604 0.850936 K\n0.132417 0.350936 0.911604 K\n0.350936 0.911604 0.132417 K\n0.588396 0.149064 0.632417 K\n0.649064 0.088396 0.132417 K\n0.867583 0.649064 0.911604 K\n0.088396 0.132417 0.649064 K\n0.149728 0.149728 0.149728 K\n0.350272 0.350272 0.649728 K\n0.911604 0.132417 0.350936 K\n0.367583 0.411604 0.149064 K\n0.411604 0.850936 0.632417 K\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.250000 Ge\n0.000000 0.500000 0.750000 Ge\n0.500000 0.250000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.750000 0.000000 0.500000 Ge\n0.500000 0.750000 0.000000 Ge\n0.250000 0.000000 0.500000 Ge\n0.886688 0.597570 0.153558 Se\n0.097570 0.386688 0.653558 Se\n0.846442 0.113312 0.597570 Se\n0.402430 0.153558 0.113312 Se\n0.613312 0.346442 0.097570 Se\n0.613312 0.653558 0.902430 Se\n0.602415 0.397585 0.602415 Se\n0.386688 0.653558 0.097570 Se\n0.846442 0.886688 0.402430 Se\n0.153558 0.886688 0.597570 Se\n0.397585 0.397585 0.397585 Se\n0.902430 0.386688 0.346442 Se\n0.902430 0.613312 0.653558 Se\n0.102415 0.102415 0.897585 Se\n0.653558 0.097570 0.386688 Se\n0.602415 0.602415 0.397585 Se\n0.153558 0.113312 0.402430 Se\n0.597570 0.153558 0.886688 Se\n0.346442 0.097570 0.613312 Se\n0.897585 0.102415 0.102415 Se\n0.346442 0.902430 0.386688 Se\n0.897585 0.897585 0.897585 Se\n0.886688 0.402430 0.846442 Se\n0.597570 0.846442 0.113312 Se\n0.102415 0.897585 0.102415 Se\n0.386688 0.346442 0.902430 Se\n0.113312 0.597570 0.846442 Se\n0.653558 0.902430 0.613312 Se\n0.097570 0.613312 0.346442 Se\n0.397585 0.602415 0.602415 Se\n0.113312 0.402430 0.153558 Se\n0.402430 0.846442 0.886688 Se\n",
"nsites": 72,
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],
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"density": 2.957080590723257,
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"volume": 2447.7743022135455,
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"formula_full": "K32 Ge8 Se32",
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{
"id": "mp-5850",
"created_at": "2022-09-04T14:46:34.934418Z",
"structure_string": "Er1 Sn1 Pd2\n1.0\n0.000000 3.381522 3.381522\n3.381522 0.000000 3.381522\n3.381522 3.381522 0.000000\nEr Sn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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{
"id": "mp-2389",
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"structure_string": "Nd2 Mg4\n1.0\n0.000000 4.340451 4.340451\n4.340451 0.000000 4.340451\n4.340451 4.340451 0.000000\nNd Mg\n2 4\ndirect\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Nd\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n",
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{
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"created_at": "2022-09-04T14:46:30.809950Z",
"structure_string": "Hf18 Ni2 W8\n1.0\n8.721754 0.000000 0.000000\n-4.360877 7.553260 0.000000\n0.000000 0.000000 8.481965\nHf Ni W\n18 2 8\ndirect\n0.199284 0.800716 0.441278 Hf\n0.199284 0.398569 0.441278 Hf\n0.601431 0.800716 0.441278 Hf\n0.800716 0.199284 0.558722 Hf\n0.800716 0.601431 0.558722 Hf\n0.398569 0.199284 0.558722 Hf\n0.800716 0.199284 0.941278 Hf\n0.800716 0.601431 0.941278 Hf\n0.398569 0.199284 0.941278 Hf\n0.199284 0.800716 0.058722 Hf\n0.199284 0.398569 0.058722 Hf\n0.601431 0.800716 0.058722 Hf\n0.541104 0.458896 0.250000 Hf\n0.541104 0.082207 0.250000 Hf\n0.917793 0.458896 0.250000 Hf\n0.458896 0.541104 0.750000 Hf\n0.458896 0.917793 0.750000 Hf\n0.082207 0.541104 0.750000 Hf\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.888268 0.111732 0.250000 W\n0.888268 0.776536 0.250000 W\n0.223464 0.111732 0.250000 W\n0.111732 0.888268 0.750000 W\n0.111732 0.223464 0.750000 W\n0.776536 0.888268 0.750000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n",
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},
{
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