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{
"id": "mp-1188036",
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{
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{
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"structure_string": "Mo2 O8\n1.0\n5.440780 3.726629 0.000000\n-5.440780 3.726629 0.000000\n0.000000 3.399273 3.718219\nMo O\n2 8\ndirect\n0.121340 0.878660 0.250000 Mo\n0.878660 0.121340 0.750000 Mo\n0.066715 0.630156 0.167836 O\n0.933285 0.369844 0.832164 O\n0.630156 0.066715 0.667836 O\n0.369844 0.933285 0.332164 O\n0.751450 0.801527 0.153906 O\n0.248550 0.198473 0.846094 O\n0.801527 0.751450 0.653906 O\n0.198473 0.248550 0.346094 O\n",
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{
"id": "mp-1147649",
"created_at": "2022-09-04T14:46:13.841266Z",
"structure_string": "Li1 Ni1 H2\n1.0\n3.233365 0.000000 0.000000\n0.000000 3.233365 0.000000\n0.000000 0.000000 2.765783\nLi Ni H\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n",
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{
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"structure_string": "Dy2 Mg2 V2 S8\n1.0\n6.643379 -0.003306 3.836615\n2.230812 6.158820 3.803171\n0.057073 -0.000789 7.574560\nDy Mg V S\n2 2 2 8\ndirect\n0.500002 0.500013 0.499984 Dy\n0.000002 0.499988 0.500010 Dy\n0.877092 0.872639 0.873085 Mg\n0.122910 0.127357 0.126909 Mg\n0.499976 0.500009 0.000009 V\n0.500008 0.999993 0.500029 V\n0.712103 0.753841 0.754315 S\n0.268678 0.231549 0.731323 S\n0.268266 0.731548 0.231742 S\n0.720296 0.245900 0.245841 S\n0.731716 0.268457 0.768253 S\n0.279707 0.754100 0.754142 S\n0.287903 0.246150 0.245687 S\n0.731344 0.768452 0.268672 S\n",
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"chemical_system": "Dy-Mg-S-V",
"density": 3.9384171279153546,
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{
"id": "mp-754383",
"created_at": "2022-09-04T14:46:13.371676Z",
"structure_string": "Ba2 Yb4 O8\n1.0\n-3.501917 3.501917 5.169347\n3.501917 -3.501917 5.169347\n3.501917 3.501917 -5.169347\nBa Yb O\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.875000 0.625000 0.250000 Yb\n0.375000 0.125000 0.750000 Yb\n0.375000 0.625000 0.250000 Yb\n0.375000 0.625000 0.750000 Yb\n0.150514 0.433581 0.283067 O\n0.183581 0.400514 0.783067 O\n0.617447 0.400514 0.216933 O\n0.599486 0.382553 0.783067 O\n0.150514 0.867447 0.716933 O\n0.132553 0.849486 0.283067 O\n0.566419 0.849486 0.716933 O\n0.599486 0.816419 0.216933 O\n",
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},
{
"id": "mp-1218139",
"created_at": "2022-09-04T14:46:13.829726Z",
"structure_string": "Sr2 La2 V2 O8\n1.0\n3.949383 -0.001340 0.000902\n-0.002457 7.845687 -0.006273\n-1.973365 -1.965790 6.338918\nSr La V O\n2 2 2 8\ndirect\n0.643466 0.321564 0.287092 Sr\n0.644656 0.821512 0.287721 Sr\n0.356587 0.678757 0.713407 La\n0.355522 0.178172 0.712399 La\n0.002813 0.001262 0.004771 V\n0.001897 0.501237 0.004759 V\n0.834260 0.416134 0.667658 O\n0.833915 0.917864 0.668186 O\n0.174080 0.587872 0.349298 O\n0.174361 0.086189 0.347242 O\n0.492800 0.496622 0.987299 O\n0.493628 0.996586 0.985509 O\n0.996622 0.747984 0.992472 O\n0.995392 0.248247 0.992188 O\n",
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{
"id": "mp-1199460",
"created_at": "2022-09-04T14:46:13.831747Z",
"structure_string": "B48 Cl48\n1.0\n12.599810 0.000000 0.000000\n0.000000 12.599810 0.000000\n0.000000 0.000000 12.599810\nB Cl\n48 48\ndirect\n0.404239 0.077883 0.440202 B\n0.595761 0.577883 0.059798 B\n0.095761 0.922117 0.940202 B\n0.904239 0.422117 0.559798 B\n0.440202 0.404239 0.077883 B\n0.059798 0.595761 0.577883 B\n0.940202 0.095761 0.922117 B\n0.559798 0.904239 0.422117 B\n0.077883 0.440202 0.404239 B\n0.577883 0.059798 0.595761 B\n0.922117 0.940202 0.095761 B\n0.422117 0.559798 0.904239 B\n0.595761 0.922117 0.559798 B\n0.404239 0.422117 0.940202 B\n0.904239 0.077883 0.059798 B\n0.095761 0.577883 0.440202 B\n0.559798 0.595761 0.922117 B\n0.940202 0.404239 0.422117 B\n0.059798 0.904239 0.077883 B\n0.440202 0.095761 0.577883 B\n0.922117 0.559798 0.595761 B\n0.422117 0.940202 0.404239 B\n0.077883 0.059798 0.904239 B\n0.577883 0.440202 0.095761 B\n0.034945 0.369108 0.524573 B\n0.965055 0.869108 0.975427 B\n0.465055 0.630892 0.024573 B\n0.534945 0.130892 0.475427 B\n0.524573 0.034945 0.369108 B\n0.975427 0.965055 0.869108 B\n0.024573 0.465055 0.630892 B\n0.475427 0.534945 0.130892 B\n0.369108 0.524573 0.034945 B\n0.869108 0.975427 0.965055 B\n0.630892 0.024573 0.465055 B\n0.130892 0.475427 0.534945 B\n0.965055 0.630892 0.475427 B\n0.034945 0.130892 0.024573 B\n0.534945 0.369108 0.975427 B\n0.465055 0.869108 0.524573 B\n0.475427 0.965055 0.630892 B\n0.024573 0.034945 0.130892 B\n0.975427 0.534945 0.369108 B\n0.524573 0.465055 0.869108 B\n0.630892 0.475427 0.965055 B\n0.130892 0.024573 0.034945 B\n0.369108 0.975427 0.534945 B\n0.869108 0.524573 0.465055 B\n0.306970 0.156563 0.379485 Cl\n0.693030 0.656563 0.120515 Cl\n0.193030 0.843437 0.879485 Cl\n0.806970 0.343437 0.620515 Cl\n0.379485 0.306970 0.156563 Cl\n0.120515 0.693030 0.656563 Cl\n0.879485 0.193030 0.843437 Cl\n0.620515 0.806970 0.343437 Cl\n0.156563 0.379485 0.306970 Cl\n0.656563 0.120515 0.693030 Cl\n0.843437 0.879485 0.193030 Cl\n0.343437 0.620515 0.806970 Cl\n0.693030 0.843437 0.620515 Cl\n0.306970 0.343437 0.879485 Cl\n0.806970 0.156563 0.120515 Cl\n0.193030 0.656563 0.379485 Cl\n0.620515 0.693030 0.843437 Cl\n0.879485 0.306970 0.343437 Cl\n0.120515 0.806970 0.156563 Cl\n0.379485 0.193030 0.656563 Cl\n0.843437 0.620515 0.693030 Cl\n0.343437 0.879485 0.306970 Cl\n0.156563 0.120515 0.806970 Cl\n0.656563 0.379485 0.193030 Cl\n0.069272 0.235980 0.548144 Cl\n0.930728 0.735980 0.951856 Cl\n0.430728 0.764020 0.048144 Cl\n0.569272 0.264020 0.451856 Cl\n0.548144 0.069272 0.235980 Cl\n0.951856 0.930728 0.735980 Cl\n0.048144 0.430728 0.764020 Cl\n0.451856 0.569272 0.264020 Cl\n0.235980 0.548144 0.069272 Cl\n0.735980 0.951856 0.930728 Cl\n0.764020 0.048144 0.430728 Cl\n0.264020 0.451856 0.569272 Cl\n0.930728 0.764020 0.451856 Cl\n0.069272 0.264020 0.048144 Cl\n0.569272 0.235980 0.951856 Cl\n0.430728 0.735980 0.548144 Cl\n0.451856 0.930728 0.764020 Cl\n0.048144 0.069272 0.264020 Cl\n0.951856 0.569272 0.235980 Cl\n0.548144 0.430728 0.735980 Cl\n0.764020 0.451856 0.930728 Cl\n0.264020 0.048144 0.069272 Cl\n0.235980 0.951856 0.569272 Cl\n0.735980 0.548144 0.430728 Cl\n",
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{
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"structure_string": "Al2 O6\n1.0\n2.711400 -4.696282 0.000000\n2.711400 4.696282 0.000000\n0.000000 0.000000 4.019635\nAl O\n2 6\ndirect\n0.333333 0.666667 0.000000 Al\n0.666667 0.333333 0.000000 Al\n0.609560 0.000000 0.781343 O\n0.390440 0.390440 0.781343 O\n0.000000 0.609560 0.781343 O\n0.390440 0.000000 0.218657 O\n0.609560 0.609560 0.218657 O\n0.000000 0.390440 0.218657 O\n",
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{
"id": "mp-22363",
"created_at": "2022-09-04T14:46:13.849238Z",
"structure_string": "Ba6 Ni2 Ru4 O18\n1.0\n2.916800 -5.052046 0.000000\n2.916800 5.052046 0.000000\n0.000000 0.000000 14.353865\nBa Ni Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.410822 Ba\n0.666667 0.333333 0.910822 Ba\n0.666667 0.333333 0.589178 Ba\n0.333333 0.666667 0.089178 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.653683 Ru\n0.666667 0.333333 0.153683 Ru\n0.666667 0.333333 0.346317 Ru\n0.333333 0.666667 0.846317 Ru\n0.829613 0.170387 0.416974 O\n0.829613 0.659225 0.416974 O\n0.340775 0.170387 0.416974 O\n0.659225 0.829613 0.916974 O\n0.170387 0.340775 0.583026 O\n0.170387 0.829613 0.916974 O\n0.170387 0.340775 0.916974 O\n0.829613 0.170387 0.083026 O\n0.340775 0.170387 0.083026 O\n0.659225 0.829613 0.583026 O\n0.170387 0.829613 0.583026 O\n0.829613 0.659225 0.083026 O\n0.515540 0.031079 0.250000 O\n0.484460 0.515540 0.750000 O\n0.031079 0.515540 0.750000 O\n0.968921 0.484460 0.250000 O\n0.515540 0.484460 0.250000 O\n0.484460 0.968921 0.750000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Ni",
"Ru",
"O"
],
"chemical_system": "Ba-Ni-O-Ru",
"density": 6.412491566646376,
"density_atomic": 0.07091668955043821,
"volume": 423.03159087344375,
"volume_molar": 8.491852620555365,
"formula_full": "Ba6 Ni2 Ru4 O18",
"formula_reduced": "Ba3NiRu2O9",
"formula_anonymous": "AB2C3D9",
"energy": -214.82602182,
"energy_per_atom": -7.160867393999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.37802182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.165000Z",
"spacegroup": 194
},
{
"id": "mp-1104762",
"created_at": "2022-09-04T14:46:15.052562Z",
"structure_string": "Ce2 Sb2 Pt10\n1.0\n2.704539 4.660429 0.000000\n-2.704539 4.660429 0.000000\n0.000000 3.144570 10.470857\nCe Sb Pt\n2 2 10\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.102295 0.102295 0.189847 Sb\n0.897705 0.897705 0.810153 Sb\n0.571270 0.073570 0.278218 Pt\n0.073570 0.571270 0.278218 Pt\n0.428730 0.926430 0.721782 Pt\n0.926430 0.428730 0.721782 Pt\n0.574909 0.574909 0.268635 Pt\n0.425091 0.425091 0.731365 Pt\n0.824748 0.824748 0.052225 Pt\n0.175252 0.175252 0.947775 Pt\n0.339706 0.339706 0.496289 Pt\n0.660294 0.660294 0.503711 Pt\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ce",
"Sb",
"Pt"
],
"chemical_system": "Ce-Pt-Sb",
"density": 15.5675881450642,
"density_atomic": 0.05303916362372252,
"volume": 263.95589680336326,
"volume_molar": 11.354139749870626,
"formula_full": "Ce2 Sb2 Pt10",
"formula_reduced": "CeSbPt5",
"formula_anonymous": "ABC5",
"energy": -90.36667384,
"energy_per_atom": -6.454762417142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.36667384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.799000Z",
"spacegroup": 12
}
]
}