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{
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{
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{
"id": "mp-21625",
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"structure_string": "Y4 Ga18 Co6\n1.0\n3.697610 -6.380726 0.000000\n3.697610 6.380726 0.000000\n0.000000 0.000000 9.461641\nY Ga Co\n4 18 6\ndirect\n0.668110 0.996827 0.750000 Y\n0.331890 0.003173 0.250000 Y\n0.996827 0.668110 0.750000 Y\n0.003173 0.331890 0.250000 Y\n0.999454 0.665972 0.071362 Ga\n0.665972 0.999454 0.428638 Ga\n0.999454 0.665972 0.428638 Ga\n0.000546 0.334028 0.928638 Ga\n0.665972 0.999454 0.071362 Ga\n0.334028 0.000546 0.928638 Ga\n0.665878 0.665878 0.557341 Ga\n0.334122 0.334122 0.057341 Ga\n0.665878 0.665878 0.942659 Ga\n0.334122 0.334122 0.442659 Ga\n0.121278 0.121278 0.750000 Ga\n0.878722 0.878722 0.250000 Ga\n0.663771 0.450441 0.250000 Ga\n0.336229 0.549559 0.750000 Ga\n0.450441 0.663771 0.250000 Ga\n0.549559 0.336229 0.750000 Ga\n0.334028 0.000546 0.571362 Ga\n0.000546 0.334028 0.571362 Ga\n0.670946 0.329054 0.000000 Co\n0.329054 0.670946 0.500000 Co\n0.329054 0.670946 0.000000 Co\n0.670946 0.329054 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
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{
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{
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"created_at": "2022-09-04T14:46:00.386924Z",
"structure_string": "Sm2 Zr2 F14\n1.0\n5.918879 0.000000 0.000000\n0.000000 6.222918 0.000000\n0.000000 1.885017 8.239234\nSm Zr F\n2 2 14\ndirect\n0.236782 0.846369 0.188147 Sm\n0.736782 0.153631 0.811853 Sm\n0.243728 0.685121 0.725145 Zr\n0.743728 0.314879 0.274855 Zr\n0.444880 0.038283 0.982869 F\n0.944880 0.961717 0.017131 F\n0.481429 0.443298 0.735667 F\n0.981429 0.556702 0.264333 F\n0.737974 0.266457 0.521375 F\n0.237974 0.733543 0.478625 F\n0.008292 0.437523 0.745767 F\n0.508292 0.562477 0.254233 F\n0.508602 0.901107 0.708773 F\n0.008602 0.098893 0.291227 F\n0.505170 0.073740 0.291085 F\n0.005170 0.926260 0.708915 F\n0.747603 0.358057 0.028904 F\n0.247603 0.641943 0.971096 F\n",
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{
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"structure_string": "Na8 P8 W8 O48\n1.0\n12.163189 0.000000 0.000000\n0.000000 6.453215 0.000000\n0.000000 6.206661 12.250632\nNa P W O\n8 8 8 48\ndirect\n0.817733 0.112507 0.847756 Na\n0.317733 0.887493 0.652244 Na\n0.182267 0.887493 0.152244 Na\n0.682267 0.112507 0.347756 Na\n0.707932 0.568458 0.877953 Na\n0.207932 0.431542 0.622047 Na\n0.292068 0.431542 0.122047 Na\n0.792068 0.568458 0.377953 Na\n0.959461 0.134065 0.622757 P\n0.459461 0.865935 0.877243 P\n0.040539 0.865935 0.377243 P\n0.540539 0.134065 0.122757 P\n0.614447 0.683673 0.562704 P\n0.114447 0.316327 0.937296 P\n0.385553 0.316327 0.437296 P\n0.885553 0.683673 0.062704 P\n0.897019 0.641895 0.611646 W\n0.397019 0.358105 0.888354 W\n0.102981 0.358105 0.388354 W\n0.602981 0.641895 0.111646 W\n0.602853 0.115361 0.630176 W\n0.102853 0.884639 0.869824 W\n0.397147 0.884639 0.369824 W\n0.897147 0.115361 0.130176 W\n0.831105 0.516449 0.742222 O\n0.331105 0.483551 0.757778 O\n0.168895 0.483551 0.257778 O\n0.668895 0.516449 0.242222 O\n0.538372 0.404783 0.857329 O\n0.038372 0.595217 0.642671 O\n0.461628 0.595217 0.142671 O\n0.961628 0.404783 0.357329 O\n0.706468 0.019982 0.732535 O\n0.206468 0.980018 0.767465 O\n0.293532 0.980018 0.267465 O\n0.793532 0.019982 0.232535 O\n0.676006 0.226339 0.504385 O\n0.176006 0.773661 0.995615 O\n0.323994 0.773661 0.495615 O\n0.823994 0.226339 0.004385 O\n0.569783 0.795978 0.938529 O\n0.737407 0.711843 0.531045 O\n0.069783 0.204022 0.561471 O\n0.930217 0.795978 0.438529 O\n0.977290 0.016782 0.746878 O\n0.477290 0.983218 0.753122 O\n0.022710 0.983218 0.253122 O\n0.522710 0.016782 0.246878 O\n0.581892 0.424855 0.628346 O\n0.081892 0.575145 0.871654 O\n0.418108 0.575145 0.371654 O\n0.918108 0.424855 0.128346 O\n0.585106 0.797213 0.637854 O\n0.085106 0.202787 0.862146 O\n0.414894 0.202787 0.362146 O\n0.914894 0.797213 0.137854 O\n0.605783 0.968822 0.089073 O\n0.105783 0.031178 0.410927 O\n0.394217 0.031178 0.910927 O\n0.894217 0.968822 0.589073 O\n0.616353 0.350489 0.090259 O\n0.116353 0.649511 0.409741 O\n0.383647 0.649511 0.909741 O\n0.883647 0.350489 0.590259 O\n0.551695 0.805800 0.454485 O\n0.051695 0.194200 0.045515 O\n0.448305 0.194200 0.545515 O\n0.948305 0.805800 0.954485 O\n0.762593 0.711843 0.031045 O\n0.262593 0.288157 0.468955 O\n0.237407 0.288157 0.968955 O\n0.430217 0.204022 0.061471 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:46:00.343185Z",
"structure_string": "Sm6 Ta2 O14\n1.0\n3.824627 -7.370415 0.000000\n3.824627 7.370415 0.000000\n0.000000 0.000000 5.471886\nSm Ta O\n6 2 14\ndirect\n0.382237 0.617763 0.527591 Sm\n0.500000 0.000000 0.000000 Sm\n0.882237 0.117763 0.472409 Sm\n0.617763 0.382237 0.472409 Sm\n0.000000 0.500000 0.000000 Sm\n0.117763 0.882237 0.527591 Sm\n0.750000 0.750000 0.000000 Ta\n0.250000 0.250000 0.000000 Ta\n0.989702 0.010298 0.207531 O\n0.510298 0.489702 0.207531 O\n0.489702 0.510298 0.792469 O\n0.660972 0.892918 0.766717 O\n0.750000 0.250000 0.243243 O\n0.010298 0.989702 0.792469 O\n0.107082 0.339028 0.766717 O\n0.839028 0.607082 0.766717 O\n0.160972 0.392918 0.233283 O\n0.250000 0.750000 0.756757 O\n0.392918 0.160972 0.766717 O\n0.607082 0.839028 0.233283 O\n0.339028 0.107082 0.233283 O\n0.892918 0.660972 0.233283 O\n",
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"formula_reduced": "Sm3TaO7",
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{
"id": "mp-1102523",
"created_at": "2022-09-04T14:46:00.410242Z",
"structure_string": "Zn4 P2 N6\n1.0\n2.754244 -4.713684 0.000000\n2.754244 4.713684 0.000000\n0.000000 0.000000 4.977719\nZn P N\n4 2 6\ndirect\n0.495555 0.824392 0.468298 Zn\n0.824392 0.495555 0.468298 Zn\n0.504445 0.175608 0.968298 Zn\n0.175608 0.504445 0.968298 Zn\n0.840238 0.840238 0.956616 P\n0.159762 0.159762 0.456616 P\n0.551981 0.839976 0.874387 N\n0.839976 0.551981 0.874387 N\n0.448019 0.160024 0.374387 N\n0.160024 0.448019 0.374387 N\n0.882503 0.882503 0.302394 N\n0.117497 0.117497 0.802394 N\n",
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"formula_full": "Zn4 P2 N6",
"formula_reduced": "Zn2PN3",
"formula_anonymous": "AB2C3",
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},
{
"id": "mp-1197030",
"created_at": "2022-09-04T14:46:00.433779Z",
"structure_string": "Ba2 Sm4 Ti6 O20\n1.0\n1.952439 -14.279931 0.000000\n1.952439 14.279931 0.000000\n0.000000 0.000000 7.658826\nBa Sm Ti O\n2 4 6 20\ndirect\n0.741241 0.258759 0.750000 Ba\n0.258759 0.741241 0.250000 Ba\n0.420473 0.579527 0.750000 Sm\n0.579527 0.420473 0.250000 Sm\n0.572394 0.427606 0.750000 Sm\n0.427606 0.572394 0.250000 Sm\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.855647 0.144353 0.003890 Ti\n0.144353 0.855647 0.996110 Ti\n0.855647 0.144353 0.496110 Ti\n0.144353 0.855647 0.503890 Ti\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.018952 0.981048 0.750000 O\n0.981048 0.018952 0.250000 O\n0.120898 0.879102 0.750000 O\n0.879102 0.120898 0.250000 O\n0.854874 0.145126 0.750000 O\n0.145126 0.854874 0.250000 O\n0.934281 0.065719 0.939980 O\n0.065719 0.934281 0.060020 O\n0.934281 0.065719 0.560020 O\n0.065719 0.934281 0.439980 O\n0.794473 0.205527 0.044067 O\n0.205527 0.794473 0.955933 O\n0.794473 0.205527 0.455933 O\n0.205527 0.794473 0.544067 O\n0.371865 0.628135 0.007341 O\n0.628135 0.371865 0.992659 O\n0.371865 0.628135 0.492659 O\n0.628135 0.371865 0.507341 O\n",
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"O"
],
"chemical_system": "Ba-O-Sm-Ti",
"density": 5.767367527480549,
"density_atomic": 0.07492973499805812,
"volume": 427.06677130019625,
"volume_molar": 8.037050658401593,
"formula_full": "Ba2 Sm4 Ti6 O20",
"formula_reduced": "BaSm2Ti3O10",
"formula_anonymous": "AB2C3D10",
"energy": -286.03982907,
"energy_per_atom": -8.9387446584375,
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"updated_at": "2021-11-28T01:37:13.350000Z",
"spacegroup": 63
}
]
}