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{
"id": "mp-1093617",
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{
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{
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{
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"structure_string": "Cs2 B10 H16 O24\n1.0\n-4.350596 -5.813468 0.000000\n-4.350596 5.813468 0.000000\n0.620102 0.000000 -11.929924\nCs B H O\n2 10 16 24\ndirect\n0.719359 0.280641 0.750000 Cs\n0.280641 0.719359 0.250000 Cs\n0.783047 0.216953 0.250000 B\n0.216953 0.783047 0.750000 B\n0.990093 0.255259 0.425564 B\n0.744741 0.009907 0.074436 B\n0.009907 0.744741 0.574436 B\n0.255259 0.990093 0.925564 B\n0.653163 0.226772 0.441528 B\n0.773228 0.346837 0.058472 B\n0.346837 0.773228 0.558472 B\n0.226772 0.653163 0.941528 B\n0.201654 0.395484 0.749331 H\n0.604516 0.798346 0.750669 H\n0.798346 0.604516 0.250669 H\n0.395484 0.201654 0.249331 H\n0.195822 0.173297 0.743614 H\n0.826703 0.804178 0.756386 H\n0.804178 0.826703 0.256386 H\n0.173297 0.195822 0.243614 H\n0.160010 0.276112 0.562063 H\n0.723888 0.839990 0.937937 H\n0.839990 0.723888 0.437937 H\n0.276112 0.160010 0.062063 H\n0.387094 0.236550 0.480034 H\n0.763450 0.612906 0.019966 H\n0.612906 0.763450 0.519966 H\n0.236550 0.387094 0.980034 H\n0.833173 0.240518 0.491616 O\n0.759482 0.166827 0.008384 O\n0.166827 0.759482 0.508384 O\n0.240518 0.833173 0.991616 O\n0.626660 0.211299 0.327143 O\n0.788701 0.373340 0.172857 O\n0.373340 0.788701 0.672857 O\n0.211299 0.626660 0.827143 O\n0.973668 0.254886 0.311052 O\n0.745114 0.026332 0.188948 O\n0.026332 0.745114 0.688948 O\n0.254886 0.973668 0.811052 O\n0.165939 0.274799 0.478141 O\n0.725201 0.834061 0.021859 O\n0.834061 0.725201 0.521859 O\n0.274799 0.165939 0.978141 O\n0.512710 0.232219 0.513336 O\n0.767781 0.487290 0.986664 O\n0.487290 0.767781 0.486664 O\n0.232219 0.512710 0.013336 O\n0.153389 0.273402 0.704499 O\n0.726598 0.846611 0.795501 O\n0.846611 0.726598 0.295501 O\n0.273402 0.153389 0.204499 O\n",
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{
"id": "mp-1181553",
"created_at": "2022-09-04T14:41:53.165514Z",
"structure_string": "Dy10 Tl6\n1.0\n4.498651 -7.791892 0.000000\n4.498651 7.791892 0.000000\n0.000000 0.000000 6.745380\nDy Tl\n10 6\ndirect\n0.666667 0.333333 0.500000 Dy\n0.333333 0.666667 0.500000 Dy\n0.333333 0.666667 0.000000 Dy\n0.666667 0.333333 0.000000 Dy\n0.763602 0.763602 0.250000 Dy\n0.236398 0.000000 0.250000 Dy\n0.000000 0.236398 0.250000 Dy\n0.236398 0.236398 0.750000 Dy\n0.763602 0.000000 0.750000 Dy\n0.000000 0.763602 0.750000 Dy\n0.402487 0.402487 0.250000 Tl\n0.597513 0.000000 0.250000 Tl\n0.000000 0.597513 0.250000 Tl\n0.597513 0.597513 0.750000 Tl\n0.402487 0.000000 0.750000 Tl\n0.000000 0.402487 0.750000 Tl\n",
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{
"id": "mp-1100397",
"created_at": "2022-09-04T14:41:53.168823Z",
"structure_string": "Ba1 Au1 Cl1\n1.0\n0.000000 3.701208 3.701208\n3.701208 0.000000 3.701208\n3.701208 3.701208 0.000000\nBa Au Cl\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Au\n0.750000 0.750000 0.750000 Cl\n",
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{
"id": "mp-756142",
"created_at": "2022-09-04T14:41:53.174440Z",
"structure_string": "La2 Th5 O13\n1.0\n23.008402 -1.989088 0.000000\n23.008402 1.989088 0.000000\n22.836444 0.000000 3.440907\nLa Th O\n2 5 13\ndirect\n0.001273 0.001273 0.001273 La\n0.283406 0.283406 0.283406 La\n0.571250 0.571250 0.571250 Th\n0.857509 0.857509 0.857509 Th\n0.143402 0.143402 0.143402 Th\n0.429160 0.429160 0.429160 Th\n0.715299 0.715299 0.715299 Th\n0.969098 0.969098 0.969098 O\n0.605880 0.605880 0.605880 O\n0.248675 0.248675 0.248675 O\n0.535289 0.535289 0.535289 O\n0.892170 0.892170 0.892170 O\n0.821215 0.821215 0.821215 O\n0.178290 0.178290 0.178290 O\n0.464087 0.464087 0.464087 O\n0.106962 0.106962 0.106962 O\n0.749797 0.749797 0.749797 O\n0.036834 0.036834 0.036834 O\n0.675921 0.675921 0.675921 O\n0.393055 0.393055 0.393055 O\n",
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{
"id": "mp-770622",
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"structure_string": "Li24 Mn11 Cr1 O36\n1.0\n12.965989 2.503155 0.000000\n-12.965989 2.503155 0.000000\n0.000000 1.604812 9.592202\nLi Mn Cr O\n24 11 1 36\ndirect\n0.720856 0.778550 0.249910 Li\n0.666354 0.830787 0.752328 Li\n0.221450 0.279144 0.750090 Li\n0.416364 0.583636 0.500000 Li\n0.606890 0.880910 0.251264 Li\n0.169213 0.333646 0.247672 Li\n0.916386 0.083614 0.000000 Li\n0.119090 0.393110 0.748736 Li\n0.546897 0.938056 0.750156 Li\n0.061944 0.453103 0.249844 Li\n0.504105 0.003182 0.251783 Li\n0.249620 0.750380 0.000000 Li\n0.996818 0.495895 0.748217 Li\n0.749974 0.250026 0.500000 Li\n0.950568 0.559081 0.249208 Li\n0.440919 0.049432 0.750792 Li\n0.890679 0.616715 0.748735 Li\n0.083840 0.916160 0.500000 Li\n0.383285 0.109321 0.251265 Li\n0.834433 0.668702 0.247299 Li\n0.583123 0.416877 0.000000 Li\n0.784259 0.724924 0.747698 Li\n0.331298 0.165567 0.752701 Li\n0.275076 0.215741 0.252302 Li\n0.472253 0.527747 0.000000 Mn\n0.972499 0.027501 0.500000 Mn\n0.360798 0.639202 0.000000 Mn\n0.305466 0.694534 0.500000 Mn\n0.805540 0.194460 0.000000 Mn\n0.194124 0.805876 0.500000 Mn\n0.138999 0.861001 0.000000 Mn\n0.694281 0.305719 0.000000 Mn\n0.638883 0.361117 0.500000 Mn\n0.027498 0.972502 0.000000 Mn\n0.527643 0.472357 0.500000 Mn\n0.860249 0.139751 0.500000 Cr\n0.834636 0.882565 0.887185 O\n0.617575 0.665205 0.612057 O\n0.117435 0.165364 0.112815 O\n0.814201 0.980508 0.385873 O\n0.334795 0.382425 0.387943 O\n0.523641 0.690722 0.113245 O\n0.309278 0.476359 0.886755 O\n0.493637 0.779942 0.612401 O\n0.019492 0.185799 0.614127 O\n0.450103 0.831674 0.112192 O\n0.998785 0.284914 0.112582 O\n0.220058 0.506363 0.387599 O\n0.168326 0.549897 0.887808 O\n0.715086 0.001215 0.887418 O\n0.953517 0.333537 0.611386 O\n0.355954 0.856354 0.614103 O\n0.143646 0.644046 0.385897 O\n0.666463 0.046483 0.388614 O\n0.335496 0.954494 0.111402 O\n0.855533 0.355614 0.113895 O\n0.644386 0.144467 0.886105 O\n0.045506 0.664504 0.888598 O\n0.284902 0.000147 0.611396 O\n0.832369 0.451567 0.611993 O\n0.788610 0.502558 0.111830 O\n0.999853 0.715098 0.388604 O\n0.548433 0.167631 0.388007 O\n0.980943 0.814316 0.885478 O\n0.497442 0.211390 0.888170 O\n0.691392 0.524645 0.612940 O\n0.475355 0.308608 0.387060 O\n0.667931 0.620574 0.111530 O\n0.185684 0.019057 0.114522 O\n0.882081 0.834485 0.387748 O\n0.379426 0.332069 0.888470 O\n0.165515 0.117919 0.612252 O\n",
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{
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"structure_string": "Al2 V4 O8\n1.0\n4.935809 -0.343696 -2.456305\n-1.627937 4.537685 -2.244874\n0.078424 0.517871 6.482883\nAl V O\n2 4 8\ndirect\n0.918493 0.179185 0.861642 Al\n0.081507 0.820815 0.138358 Al\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.732746 0.464649 0.835249 O\n0.062050 0.855074 0.822842 O\n0.267254 0.535351 0.164751 O\n0.937950 0.144926 0.177158 O\n0.452137 0.098950 0.301115 O\n0.882322 0.706622 0.293169 O\n0.117678 0.293378 0.706831 O\n0.547863 0.901050 0.698886 O\n",
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{
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{
"id": "mp-1225287",
"created_at": "2022-09-04T14:41:53.189497Z",
"structure_string": "Fe4 Si1 O9\n1.0\n5.333571 0.000000 0.000000\n-2.555242 4.684254 0.000000\n-0.107552 -0.150585 7.378896\nFe Si O\n4 1 9\ndirect\n0.331743 0.672281 0.915541 Fe\n0.007285 0.678820 0.500280 Fe\n0.330424 0.328965 0.500817 Fe\n0.671733 0.000590 0.501806 Fe\n0.666476 0.331526 0.904061 Si\n0.998405 0.989927 0.628404 O\n0.969860 0.585428 0.977877 O\n0.411402 0.386681 0.976027 O\n0.619898 0.027872 0.977257 O\n0.326237 0.668644 0.649066 O\n0.659277 0.324522 0.673497 O\n0.990552 0.348525 0.388992 O\n0.667568 0.653525 0.387678 O\n0.349140 0.002693 0.381696 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.562065186751561,
"density_atomic": 0.07594131782614062,
"volume": 184.35287141120563,
"volume_molar": 7.929992436774715,
"formula_full": "Fe4 Si1 O9",
"formula_reduced": "Fe4SiO9",
"formula_anonymous": "AB4C9",
"energy": -107.91925491,
"energy_per_atom": -7.708518207857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.71225491,
"band_gap": 0.0910999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0005245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.238000Z",
"spacegroup": 1
},
{
"id": "mp-861958",
"created_at": "2022-09-04T14:41:53.193616Z",
"structure_string": "Ti2 Mn1 Be1\n1.0\n0.000000 2.967260 2.967260\n2.967260 0.000000 2.967260\n2.967260 2.967260 0.000000\nTi Mn Be\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Be\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"Be"
],
"chemical_system": "Be-Mn-Ti",
"density": 5.074746067402057,
"density_atomic": 0.07655317177873254,
"volume": 52.251264148290346,
"volume_molar": 7.86661168972365,
"formula_full": "Ti2 Mn1 Be1",
"formula_reduced": "Ti2MnBe",
"formula_anonymous": "ABC2",
"energy": -29.50597512,
"energy_per_atom": -7.37649378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.50597512,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.386000Z",
"spacegroup": 225
}
]
}