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{
"id": "mp-6643",
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{
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"structure_string": "Cs4 Sn2 As4 Se18\n1.0\n18.197094 0.000000 0.000000\n0.000000 7.429093 0.000000\n0.000000 3.407892 7.237311\nCs Sn As Se\n4 2 4 18\ndirect\n0.063467 0.692273 0.242187 Cs\n0.791669 0.085099 0.483210 Cs\n0.563467 0.307727 0.757813 Cs\n0.291669 0.914901 0.516790 Cs\n0.667949 0.677288 0.118374 Sn\n0.167949 0.322712 0.881626 Sn\n0.354653 0.190881 0.935970 As\n0.953591 0.361765 0.840631 As\n0.453591 0.638235 0.159369 As\n0.854653 0.809119 0.064030 As\n0.118406 0.701451 0.792311 Se\n0.753433 0.027408 0.005720 Se\n0.106136 0.187480 0.227612 Se\n0.292864 0.432833 0.010129 Se\n0.851385 0.624549 0.412434 Se\n0.995403 0.707951 0.689582 Se\n0.223696 0.397317 0.535988 Se\n0.351385 0.375451 0.587566 Se\n0.792864 0.567167 0.989871 Se\n0.048006 0.199323 0.756203 Se\n0.253433 0.972592 0.994280 Se\n0.478543 0.744474 0.827119 Se\n0.495403 0.292049 0.310418 Se\n0.723696 0.602683 0.464012 Se\n0.606136 0.812520 0.772388 Se\n0.548006 0.800677 0.243797 Se\n0.618406 0.298549 0.207689 Se\n0.978543 0.255526 0.172881 Se\n",
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},
{
"id": "mp-23421",
"created_at": "2022-09-04T14:48:18.150142Z",
"structure_string": "Li2 Yb4 Cl10\n1.0\n3.243197 7.581120 0.000000\n-3.243197 7.581120 0.000000\n0.000000 0.671326 7.042472\nLi Yb Cl\n2 4 10\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.124786 0.669145 0.569226 Yb\n0.669145 0.124786 0.069226 Yb\n0.875214 0.330855 0.430774 Yb\n0.330855 0.875214 0.930774 Yb\n0.526977 0.291827 0.423468 Cl\n0.064326 0.935674 0.250000 Cl\n0.935674 0.064326 0.750000 Cl\n0.854427 0.708088 0.317676 Cl\n0.145573 0.291912 0.682324 Cl\n0.708088 0.854427 0.817676 Cl\n0.291912 0.145573 0.182324 Cl\n0.473023 0.708173 0.576532 Cl\n0.291827 0.526977 0.923468 Cl\n0.708173 0.473023 0.076532 Cl\n",
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"formula_full": "Li2 Yb4 Cl10",
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{
"id": "mp-11540",
"created_at": "2022-09-04T14:48:17.759758Z",
"structure_string": "Pt1 O1\n1.0\n0.000000 2.312868 2.312868\n2.312868 0.000000 2.312868\n2.312868 2.312868 0.000000\nPt O\n1 1\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-553970",
"created_at": "2022-09-04T14:48:14.441053Z",
"structure_string": "Cs4 Ge4 Bi4 S16\n1.0\n7.031096 0.000000 0.000000\n0.000000 6.703227 0.000000\n0.000000 6.313147 18.124055\nCs Ge Bi S\n4 4 4 16\ndirect\n0.744919 0.705851 0.035316 Cs\n0.255081 0.294149 0.964684 Cs\n0.755081 0.705851 0.535316 Cs\n0.244919 0.294149 0.464684 Cs\n0.721719 0.198690 0.837990 Ge\n0.778281 0.198690 0.337990 Ge\n0.221719 0.801310 0.662010 Ge\n0.278281 0.801310 0.162010 Ge\n0.193415 0.239121 0.224380 Bi\n0.693415 0.760879 0.275620 Bi\n0.806585 0.760879 0.775620 Bi\n0.306585 0.239121 0.724380 Bi\n0.524113 0.019706 0.138568 S\n0.744869 0.408311 0.405981 S\n0.980879 0.996316 0.848455 S\n0.839378 0.409664 0.221214 S\n0.975887 0.019706 0.638568 S\n0.244869 0.591689 0.094019 S\n0.755131 0.408311 0.905981 S\n0.339378 0.590336 0.278786 S\n0.255131 0.591689 0.594019 S\n0.475887 0.980294 0.861432 S\n0.660622 0.409664 0.721214 S\n0.160622 0.590336 0.778786 S\n0.024113 0.980294 0.361432 S\n0.019121 0.003684 0.151545 S\n0.519121 0.996316 0.348455 S\n0.480879 0.003684 0.651545 S\n",
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{
"id": "mp-1077883",
"created_at": "2022-09-04T14:48:18.322136Z",
"structure_string": "In2 Rh3 S2\n1.0\n4.857784 -2.849997 0.000000\n4.857784 2.849997 0.000000\n3.185728 0.000000 4.644532\nIn Rh S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.715416 0.715416 0.715416 S\n0.284584 0.284584 0.284584 S\n",
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{
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"structure_string": "Sm2 Al4\n1.0\n0.000000 3.989058 3.989058\n3.989058 0.000000 3.989058\n3.989058 3.989058 0.000000\nSm Al\n2 4\ndirect\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Sm\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n",
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{
"id": "mp-556049",
"created_at": "2022-09-04T14:48:10.911401Z",
"structure_string": "Sr8 Br12 O2\n1.0\n4.998307 -8.657322 0.000000\n4.998307 8.657322 0.000000\n0.000000 0.000000 7.671594\nSr Br O\n8 12 2\ndirect\n0.798912 0.597824 0.997039 Sr\n0.402176 0.201088 0.997039 Sr\n0.666667 0.333333 0.584705 Sr\n0.201088 0.798912 0.497039 Sr\n0.597824 0.798912 0.497039 Sr\n0.201088 0.402176 0.497039 Sr\n0.333333 0.666667 0.084705 Sr\n0.798912 0.201088 0.997039 Sr\n0.534752 0.069503 0.293150 Br\n0.465248 0.930497 0.793150 Br\n0.534752 0.465248 0.293150 Br\n0.139155 0.860845 0.114368 Br\n0.721689 0.860845 0.114368 Br\n0.860845 0.721689 0.614368 Br\n0.069503 0.534752 0.793150 Br\n0.930497 0.465248 0.293150 Br\n0.278311 0.139155 0.614368 Br\n0.139155 0.278311 0.114368 Br\n0.465248 0.534752 0.793150 Br\n0.860845 0.139155 0.614368 Br\n0.333333 0.666667 0.396921 O\n0.666667 0.333333 0.896921 O\n",
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{
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"structure_string": "La8 Zn8 Rh8\n1.0\n4.083813 0.000000 0.000000\n0.000000 7.437516 0.000000\n0.000000 0.000000 16.639719\nLa Zn Rh\n8 8 8\ndirect\n0.750000 0.330219 0.440175 La\n0.250000 0.046393 0.717425 La\n0.250000 0.546393 0.782575 La\n0.250000 0.669781 0.559825 La\n0.750000 0.830219 0.059825 La\n0.250000 0.169781 0.940175 La\n0.750000 0.453607 0.217425 La\n0.750000 0.953607 0.282575 La\n0.250000 0.129185 0.148987 Zn\n0.250000 0.997982 0.440009 Zn\n0.750000 0.870815 0.851013 Zn\n0.750000 0.002018 0.559991 Zn\n0.250000 0.497982 0.059991 Zn\n0.750000 0.370815 0.648987 Zn\n0.750000 0.502018 0.940009 Zn\n0.250000 0.629185 0.351013 Zn\n0.750000 0.251523 0.814817 Rh\n0.250000 0.248477 0.314817 Rh\n0.250000 0.740307 0.934571 Rh\n0.250000 0.240307 0.565429 Rh\n0.250000 0.748477 0.185183 Rh\n0.750000 0.759693 0.434571 Rh\n0.750000 0.259693 0.065429 Rh\n0.750000 0.751523 0.685183 Rh\n",
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{
"id": "mp-30164",
"created_at": "2022-09-04T14:48:14.444990Z",
"structure_string": "Cs2 Sn4 Cl10\n1.0\n-4.118394 4.118394 7.755272\n4.118394 -4.118394 7.755272\n4.118394 4.118394 -7.755272\nCs Sn Cl\n2 4 10\ndirect\n0.750000 0.750000 0.000000 Cs\n0.250000 0.250000 0.000000 Cs\n0.681836 0.181836 0.863672 Sn\n0.181836 0.318164 0.500000 Sn\n0.818164 0.681836 0.500000 Sn\n0.318164 0.818164 0.136328 Sn\n0.957012 0.457012 0.170586 Cl\n0.713574 0.213574 0.170586 Cl\n0.042988 0.542988 0.829414 Cl\n0.542988 0.713574 0.500000 Cl\n0.213574 0.042988 0.500000 Cl\n0.457012 0.286426 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.286426 0.786426 0.829414 Cl\n0.786426 0.957012 0.500000 Cl\n",
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{
"id": "mp-557649",
"created_at": "2022-09-04T14:48:17.775906Z",
"structure_string": "K4 Ce2 Si12 O30\n1.0\n4.418897 8.935736 0.000000\n-4.418897 8.935736 0.000000\n0.000000 8.066868 8.901839\nK Ce Si O\n4 2 12 30\ndirect\n0.902808 0.253955 0.498733 K\n0.746045 0.097192 0.001267 K\n0.097192 0.746045 0.501267 K\n0.253955 0.902808 0.998733 K\n0.167169 0.832831 0.750000 Ce\n0.832831 0.167169 0.250000 Ce\n0.253499 0.196612 0.122886 Si\n0.803388 0.746501 0.377114 Si\n0.563530 0.627538 0.225798 Si\n0.436470 0.372462 0.774202 Si\n0.426623 0.901286 0.355544 Si\n0.196612 0.253499 0.622886 Si\n0.627538 0.563530 0.725798 Si\n0.573377 0.098714 0.644456 Si\n0.372462 0.436470 0.274202 Si\n0.901286 0.426623 0.855544 Si\n0.746501 0.803388 0.877114 Si\n0.098714 0.573377 0.144456 Si\n0.627463 0.774857 0.055446 O\n0.278012 0.531329 0.156540 O\n0.721988 0.468671 0.843460 O\n0.606976 0.393024 0.750000 O\n0.468671 0.721988 0.343460 O\n0.593433 0.921759 0.801411 O\n0.393024 0.606976 0.250000 O\n0.605524 0.866654 0.360615 O\n0.272518 0.567004 0.743382 O\n0.394476 0.133346 0.639385 O\n0.432996 0.727482 0.756618 O\n0.406567 0.078241 0.198589 O\n0.078241 0.406567 0.698589 O\n0.876528 0.908153 0.795032 O\n0.225143 0.372537 0.444554 O\n0.774857 0.627463 0.555446 O\n0.531329 0.278012 0.656540 O\n0.866654 0.605524 0.860615 O\n0.242421 0.937975 0.498525 O\n0.567004 0.272518 0.243382 O\n0.123472 0.091847 0.204968 O\n0.062025 0.757579 0.001475 O\n0.091847 0.123472 0.704968 O\n0.908153 0.876528 0.295032 O\n0.937975 0.242421 0.998525 O\n0.921759 0.593433 0.301411 O\n0.727482 0.432996 0.256618 O\n0.757579 0.062025 0.501475 O\n0.133346 0.394476 0.139385 O\n0.372537 0.225143 0.944554 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Ce",
"Si",
"O"
],
"chemical_system": "Ce-K-O-Si",
"density": 2.961185700061082,
"density_atomic": 0.06827902301922278,
"volume": 702.9977565215955,
"volume_molar": 8.819898841119283,
"formula_full": "K4 Ce2 Si12 O30",
"formula_reduced": "K2Ce(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy": -385.2293031,
"energy_per_atom": -8.02561048125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.6193031,
"band_gap": 1.9442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:50.534000Z",
"spacegroup": 15
},
{
"id": "mp-1191883",
"created_at": "2022-09-04T14:48:14.449377Z",
"structure_string": "Li12 Tl12\n1.0\n6.349505 5.345645 0.000000\n-6.349505 5.345645 0.000000\n0.000000 0.000000 8.132987\nLi Tl\n12 12\ndirect\n0.096086 0.596086 0.750000 Li\n0.403914 0.903914 0.250000 Li\n0.903914 0.403914 0.250000 Li\n0.596086 0.096086 0.750000 Li\n0.656629 0.343371 0.500000 Li\n0.156629 0.843371 0.000000 Li\n0.343371 0.656629 0.500000 Li\n0.843371 0.156629 0.000000 Li\n0.318982 0.318982 0.393136 Li\n0.681018 0.681018 0.606864 Li\n0.181018 0.181018 0.893136 Li\n0.818982 0.818982 0.106864 Li\n0.004521 0.287967 0.589290 Tl\n0.712033 0.995479 0.410710 Tl\n0.212033 0.495479 0.089290 Tl\n0.504521 0.787967 0.910710 Tl\n0.995479 0.712033 0.410710 Tl\n0.287967 0.004521 0.589290 Tl\n0.787967 0.504521 0.910710 Tl\n0.495479 0.212033 0.089290 Tl\n0.919703 0.919703 0.759794 Tl\n0.080297 0.080297 0.240206 Tl\n0.580297 0.580297 0.259794 Tl\n0.419703 0.419703 0.740206 Tl\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Li",
"Tl"
],
"chemical_system": "Li-Tl",
"density": 7.62710499704962,
"density_atomic": 0.043470154543897827,
"volume": 552.1029371028318,
"volume_molar": 13.8535066718445,
"formula_full": "Li12 Tl12",
"formula_reduced": "LiTl",
"formula_anonymous": "AB",
"energy": -54.59077153,
"energy_per_atom": -2.2746154804166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.59077153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004501,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.816000Z",
"spacegroup": 64
}
]
}