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{
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{
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{
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"structure_string": "Na12 Sn4 S14\n1.0\n7.030024 -0.019923 -1.239172\n-1.190804 6.928465 -1.239172\n-0.002974 -0.003519 15.201025\nNa Sn S\n12 4 14\ndirect\n0.256840 0.040844 0.423931 Na\n0.459156 0.243160 0.076069 Na\n0.743160 0.959156 0.576070 Na\n0.540845 0.756840 0.923931 Na\n0.545641 0.506242 0.637201 Na\n-0.006242 0.954359 0.862800 Na\n0.931123 0.568877 0.250000 Na\n0.068877 0.431123 0.750000 Na\n0.000000 0.500000 0.000000 Na\n0.000001 0.500000 0.500000 Na\n0.454360 0.493757 0.362800 Na\n0.006243 0.045640 0.137200 Na\n0.748318 0.070299 0.364812 Sn\n0.429701 0.751681 0.135188 Sn\n0.251682 0.929701 0.635189 Sn\n0.570299 0.248319 0.864812 Sn\n0.359684 0.733791 0.513834 S\n0.233792 0.859683 0.013834 S\n0.640317 0.266208 0.486167 S\n0.015411 0.244716 0.320124 S\n0.255284 0.484589 0.179876 S\n0.984589 0.755284 0.679876 S\n0.744716 0.515411 0.820125 S\n0.451345 0.048655 0.250000 S\n0.548655 0.951345 0.750000 S\n0.732847 0.687452 0.102509 S\n0.267153 0.312548 0.897492 S\n0.812548 0.767152 0.397492 S\n0.187452 0.232847 0.602509 S\n0.766208 0.140317 0.986167 S\n",
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{
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"structure_string": "Na12 Mn6 O12\n1.0\n5.768753 0.003632 2.103754\n3.048063 8.100801 0.371704\n0.029413 0.028556 8.663149\nNa Mn O\n12 6 12\ndirect\n0.249999 0.938699 0.061300 Na\n0.749999 0.061301 0.938699 Na\n0.735912 0.400390 0.997360 Na\n0.764086 0.002640 0.599610 Na\n0.229633 0.323560 0.466913 Na\n0.770366 0.676441 0.533087 Na\n0.264086 0.599610 0.002640 Na\n0.729632 0.466913 0.323559 Na\n0.270366 0.533087 0.676440 Na\n0.749999 0.800477 0.199522 Na\n0.235912 0.997360 0.400390 Na\n0.249999 0.199523 0.800477 Na\n0.755937 0.129826 0.292526 Mn\n0.244061 0.870174 0.707474 Mn\n0.249999 0.678462 0.321538 Mn\n0.255938 0.292526 0.129826 Mn\n0.744061 0.707474 0.870174 Mn\n0.749999 0.321538 0.678462 Mn\n0.467848 0.328302 0.897390 O\n0.515711 0.890948 0.781189 O\n0.598012 0.279636 0.515742 O\n0.984287 0.218810 0.109051 O\n0.901986 0.484258 0.720364 O\n0.015711 0.781190 0.890948 O\n0.032150 0.102611 0.671698 O\n0.098013 0.515742 0.279636 O\n0.484288 0.109052 0.218810 O\n0.401986 0.720364 0.484258 O\n0.532150 0.671698 0.102610 O\n0.967848 0.897389 0.328302 O\n",
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"created_at": "2022-09-04T14:35:53.969376Z",
"updated_at": "2022-09-04T14:35:53.969401Z",
"structure_string": "Rb2 Th4 P6 O24\n1.0\n6.469550 0.000000 -2.517021\n-0.629910 7.961376 -1.619068\n0.003553 0.009205 9.582049\nRb Th P O\n2 4 6 24\ndirect\n0.597460 0.250000 0.000000 Rb\n0.402540 0.750000 -0.000000 Rb\n0.247148 0.533543 0.308498 Th\n0.061349 0.033543 0.308498 Th\n0.938650 0.966458 0.691502 Th\n0.752851 0.466458 0.691502 Th\n0.099300 0.250000 -0.000000 P\n0.398732 0.818507 0.618890 P\n0.601267 0.181494 0.381110 P\n0.220157 0.318507 0.618890 P\n0.779843 0.681494 0.381110 P\n0.900701 0.750000 0.000000 P\n0.400267 0.067395 0.306926 O\n0.044576 0.245192 0.143813 O\n0.174414 0.331205 0.448882 O\n0.740863 0.153685 0.287677 O\n0.274468 0.831205 0.448882 O\n0.449892 0.629480 0.593981 O\n0.855911 0.870521 0.406019 O\n0.599733 0.932606 0.693074 O\n0.245073 0.411466 0.052213 O\n0.754927 0.588536 0.947787 O\n0.546814 0.653685 0.287677 O\n0.099237 0.745192 0.143813 O\n0.807140 0.911466 0.052213 O\n0.550108 0.370521 0.406019 O\n0.955424 0.754809 0.856187 O\n0.900763 0.254809 0.856187 O\n0.906659 0.567395 0.306926 O\n0.259137 0.846316 0.712323 O\n0.144089 0.129480 0.593981 O\n0.093340 0.432606 0.693074 O\n0.192859 0.088535 0.947787 O\n0.453186 0.346316 0.712323 O\n0.725531 0.168796 0.551118 O\n0.825586 0.668796 0.551118 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Th",
"P",
"O"
],
"chemical_system": "O-P-Rb-Th",
"density": 5.613098619176631,
"density_atomic": 0.07291579151440813,
"volume": 493.7202113877679,
"volume_molar": 8.259035025094704,
"formula_full": "Rb2 Th4 P6 O24",
"formula_reduced": "RbTh2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy_above_hull": 2.8801522055555555,
"spacegroup": 15
},
{
"id": "jvasp-29226",
"created_at": "2022-09-04T14:35:53.990137Z",
"updated_at": "2022-09-04T14:35:53.990161Z",
"structure_string": "Cd2 P4 H8 O8\n1.0\n5.202972 0.000000 -1.877546\n-0.472320 6.343765 -1.308870\n-0.041444 0.026906 8.033048\nCd P H O\n2 4 8 8\ndirect\n0.175763 0.750001 0.000000 Cd\n0.824236 0.250000 -0.000000 Cd\n0.545767 0.772532 0.713167 P\n0.832600 0.727469 0.286833 P\n0.454233 0.227469 0.286833 P\n0.167400 0.272532 0.713167 P\n0.614478 0.566283 0.659177 H\n0.077582 0.356543 0.554318 H\n0.385522 0.433719 0.340823 H\n0.044700 0.066282 0.659178 H\n0.476736 0.856543 0.554318 H\n0.922418 0.643459 0.445682 H\n0.523264 0.143458 0.445682 H\n0.955301 0.933719 0.340823 H\n0.690215 0.237128 0.232796 O\n0.457419 0.262873 0.767204 O\n0.939414 0.604928 0.146373 O\n0.206959 0.104928 0.146374 O\n0.060586 0.395073 0.853627 O\n0.542581 0.737128 0.232796 O\n0.309785 0.762874 0.767204 O\n0.793041 0.895073 0.853627 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cd",
"P",
"H",
"O"
],
"chemical_system": "Cd-H-O-P",
"density": 3.039349585078172,
"density_atomic": 0.08306409461111915,
"volume": 264.8557129647571,
"volume_molar": 7.249992657108747,
"formula_full": "Cd2 P4 H8 O8",
"formula_reduced": "CdP2(HO)4",
"formula_anonymous": "AB2C4D4",
"energy_above_hull": 2.537538613636364,
"spacegroup": 15
}
]
}