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{
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{
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{
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{
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"structure_string": "Ba2 B10 O20\n1.0\n-6.887970 0.000000 0.000000\n3.392160 6.040246 0.000000\n-0.424701 -1.836801 -9.467345\nBa B O\n2 10 20\ndirect\n0.814853 0.101144 0.351914 Ba\n0.185147 0.898856 0.648086 Ba\n0.871943 0.249131 0.703987 B\n0.128057 0.750869 0.296013 B\n0.293074 0.490747 0.658069 B\n0.706926 0.509253 0.341931 B\n0.322971 0.174849 0.297306 B\n0.677029 0.825151 0.702694 B\n0.612494 0.429709 0.676975 B\n0.387506 0.570291 0.323025 B\n0.816401 0.128457 0.931093 B\n0.183599 0.871543 0.068907 B\n0.172870 0.982833 0.361321 O\n0.827130 0.017167 0.638679 O\n0.069774 0.417144 0.640244 O\n0.930226 0.582856 0.359756 O\n0.670324 0.265433 0.666018 O\n0.329676 0.734567 0.333982 O\n0.910650 0.299251 0.857052 O\n0.089350 0.700749 0.142948 O\n0.379171 0.351994 0.677094 O\n0.620829 0.648006 0.322906 O\n0.320518 0.090761 0.143212 O\n0.679482 0.909239 0.856788 O\n0.246647 0.345860 0.320154 O\n0.753353 0.654140 0.679846 O\n0.558885 0.288924 0.352140 O\n0.441115 0.711076 0.647860 O\n0.845297 0.154379 0.074478 O\n0.154703 0.845621 0.925522 O\n0.306036 0.197314 0.958763 O\n0.693964 0.802686 0.041237 O\n",
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"density": 2.962627916640124,
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"formula_full": "Ba2 B10 O20",
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{
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"created_at": "2022-09-04T14:42:54.570594Z",
"structure_string": "Tm1 Ti2 Ga4\n1.0\n-3.372207 3.372207 2.717284\n3.372207 -3.372207 2.717284\n3.372207 3.372207 -2.717284\nTm Ti Ga\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.250000 0.750000 0.500000 Ti\n0.750000 0.250000 0.500000 Ti\n0.301897 0.301897 0.603793 Ga\n0.698103 0.698103 0.396207 Ga\n0.698103 0.301897 0.000000 Ga\n0.301897 0.698103 0.000000 Ga\n",
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"formula_full": "Tm1 Ti2 Ga4",
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"spacegroup": 139
},
{
"id": "mp-30933",
"created_at": "2022-09-04T14:42:54.388831Z",
"structure_string": "Zr6 Bi6\n1.0\n1.938993 -5.458152 0.000000\n1.938993 5.458152 0.000000\n0.000000 0.000000 14.545830\nZr Bi\n6 6\ndirect\n0.928974 0.071026 0.889890 Zr\n0.071026 0.928974 0.110110 Zr\n0.071026 0.928974 0.389890 Zr\n0.928974 0.071026 0.610110 Zr\n0.607670 0.392330 0.750000 Zr\n0.392330 0.607670 0.250000 Zr\n0.322118 0.677882 0.750000 Bi\n0.677882 0.322118 0.250000 Bi\n0.358699 0.641301 0.450403 Bi\n0.641301 0.358699 0.549597 Bi\n0.641301 0.358699 0.950403 Bi\n0.358699 0.641301 0.049597 Bi\n",
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"volume": 307.886304082773,
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"formula_full": "Zr6 Bi6",
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{
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"structure_string": "W4 O12\n1.0\n5.358977 0.000000 0.000000\n0.000000 5.414798 0.000000\n0.000000 0.123255 7.723958\nW O\n4 12\ndirect\n0.756011 0.251188 0.230313 W\n0.256011 0.748812 0.269687 W\n0.243989 0.748812 0.769687 W\n0.743989 0.251188 0.730313 W\n0.528128 0.529834 0.723369 O\n0.196537 0.749435 0.504453 O\n0.471872 0.470166 0.276631 O\n0.528317 0.973068 0.276712 O\n0.303463 0.749435 0.004453 O\n0.471683 0.026932 0.723288 O\n0.971872 0.529834 0.223369 O\n0.028317 0.026932 0.223288 O\n0.971683 0.973068 0.776712 O\n0.028128 0.470166 0.776631 O\n0.803463 0.250565 0.495547 O\n0.696537 0.250565 0.995547 O\n",
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{
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{
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"structure_string": "Lu4 Si4 Pd8\n1.0\n5.471947 0.000000 0.000000\n0.000000 6.993252 0.000000\n0.000000 0.000000 7.212624\nLu Si Pd\n4 4 8\ndirect\n0.356973 0.750000 0.026790 Lu\n0.143027 0.750000 0.526790 Lu\n0.643027 0.250000 0.973210 Lu\n0.856973 0.250000 0.473210 Lu\n0.642096 0.750000 0.378641 Si\n0.857904 0.750000 0.878641 Si\n0.357904 0.250000 0.621359 Si\n0.142096 0.250000 0.121359 Si\n0.905904 0.550737 0.179140 Pd\n0.594096 0.949263 0.679140 Pd\n0.094096 0.050737 0.820860 Pd\n0.405904 0.449263 0.320860 Pd\n0.094096 0.449263 0.820860 Pd\n0.405904 0.050737 0.320860 Pd\n0.905904 0.949263 0.179140 Pd\n0.594096 0.550737 0.679140 Pd\n",
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"formula_full": "Lu4 Si4 Pd8",
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{
"id": "mp-1199092",
"created_at": "2022-09-04T14:42:54.580590Z",
"structure_string": "Zn4 P4 H20 C4 N4 Cl4 O12\n1.0\n4.573262 0.000000 -1.458265\n-4.546423 0.000000 -6.859903\n0.000000 16.096454 0.000000\nZn P H C N Cl O\n4 4 20 4 4 4 12\ndirect\n0.579522 0.172190 0.179085 Zn\n0.920478 0.327810 0.679085 Zn\n0.420478 0.827810 0.820915 Zn\n0.079522 0.672190 0.320915 Zn\n0.959688 0.914469 0.166594 P\n0.540312 0.585531 0.666593 P\n0.040312 0.085531 0.833407 P\n0.459688 0.414469 0.333406 P\n0.527338 0.584239 0.137654 H\n0.972662 0.915761 0.637654 H\n0.472662 0.415761 0.862346 H\n0.027338 0.084239 0.362346 H\n0.336313 0.725080 0.149349 H\n0.163687 0.774920 0.649349 H\n0.663687 0.274920 0.850651 H\n0.836313 0.225080 0.350651 H\n0.341984 0.630797 0.057499 H\n0.158016 0.869203 0.557499 H\n0.658016 0.369203 0.942501 H\n0.841984 0.130797 0.442501 H\n0.850664 0.758790 0.036226 H\n0.649336 0.741210 0.536226 H\n0.149336 0.241210 0.963774 H\n0.350664 0.258790 0.463774 H\n0.654021 0.912217 0.045781 H\n0.845979 0.587783 0.545781 H\n0.345979 0.087783 0.954219 H\n0.154021 0.412217 0.454219 H\n0.728115 0.816411 0.079677 C\n0.771885 0.683589 0.579677 C\n0.271885 0.183589 0.920323 C\n0.228115 0.316411 0.420323 C\n0.468605 0.681376 0.108214 N\n0.031395 0.818624 0.608214 N\n0.531395 0.318624 0.891786 N\n0.968605 0.181376 0.391786 N\n0.797323 0.370273 0.084930 Cl\n0.702677 0.129727 0.584930 Cl\n0.202677 0.629727 0.915070 Cl\n0.297323 0.870273 0.415070 Cl\n0.233584 0.024280 0.124388 O\n0.266416 0.475720 0.624388 O\n0.766416 0.975720 0.875612 O\n0.733584 0.524280 0.375612 O\n0.519645 0.262629 0.287731 O\n0.980355 0.237371 0.787731 O\n0.480355 0.737371 0.712269 O\n0.019645 0.762629 0.212269 O\n0.794899 0.010932 0.220806 O\n0.705101 0.489068 0.720806 O\n0.205101 0.989068 0.779194 O\n0.294899 0.510932 0.279194 O\n",
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{
"id": "mp-1195434",
"created_at": "2022-09-04T14:42:54.423604Z",
"structure_string": "Ca8 Te8 O32\n1.0\n6.464890 0.000000 0.000000\n0.000000 9.036285 0.000000\n0.000000 0.000000 14.348047\nCa Te O\n8 8 32\ndirect\n0.847482 0.479383 0.961504 Ca\n0.152518 0.520617 0.461504 Ca\n0.347482 0.020617 0.461504 Ca\n0.652518 0.979383 0.961504 Ca\n0.343291 0.340760 0.826990 Ca\n0.656709 0.659240 0.326990 Ca\n0.843291 0.159240 0.326990 Ca\n0.156709 0.840760 0.826990 Ca\n0.794844 0.205613 0.779619 Te\n0.205156 0.794387 0.279619 Te\n0.294844 0.294387 0.279619 Te\n0.705156 0.705613 0.779619 Te\n0.806150 0.883226 0.507663 Te\n0.193850 0.116774 0.007663 Te\n0.306150 0.616774 0.007663 Te\n0.693850 0.383226 0.507663 Te\n0.026379 0.318488 0.763723 O\n0.973621 0.681512 0.263723 O\n0.526379 0.181512 0.263723 O\n0.473621 0.818488 0.763723 O\n0.679698 0.247258 0.897520 O\n0.320302 0.752742 0.397520 O\n0.179698 0.252742 0.397520 O\n0.820302 0.747258 0.897520 O\n0.861242 0.009276 0.802128 O\n0.138758 0.990724 0.302128 O\n0.361242 0.490724 0.302128 O\n0.638758 0.509276 0.802128 O\n0.032959 0.997024 0.536729 O\n0.967041 0.002976 0.036729 O\n0.532959 0.502976 0.036729 O\n0.467041 0.497024 0.536729 O\n0.707109 0.931865 0.387768 O\n0.292891 0.068135 0.887768 O\n0.207109 0.568135 0.887768 O\n0.792891 0.431865 0.387768 O\n0.874492 0.688949 0.480598 O\n0.125508 0.311051 0.980598 O\n0.374492 0.811051 0.980598 O\n0.625508 0.188949 0.480598 O\n0.571385 0.231452 0.701604 O\n0.428615 0.768548 0.201604 O\n0.071385 0.268548 0.201604 O\n0.928615 0.731452 0.701604 O\n0.568841 0.900555 0.576231 O\n0.431159 0.099445 0.076231 O\n0.068841 0.599445 0.076231 O\n0.931159 0.400555 0.576231 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ca",
"Te",
"O"
],
"chemical_system": "Ca-O-Te",
"density": 3.6717705197057606,
"density_atomic": 0.057266070960587605,
"volume": 838.1926539544712,
"volume_molar": 10.516071137732908,
"formula_full": "Ca8 Te8 O32",
"formula_reduced": "CaTeO4",
"formula_anonymous": "ABC4",
"energy": -298.00680009,
"energy_per_atom": -6.208475001875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.02280009,
"band_gap": 2.225,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.018000Z",
"spacegroup": 33
},
{
"id": "mp-19985",
"created_at": "2022-09-04T14:42:54.438721Z",
"structure_string": "Tl2 In2 P4 Se12\n1.0\n6.605617 0.000000 0.000000\n-3.006924 7.543105 0.000000\n-0.741314 -3.150060 11.978013\nTl In P Se\n2 2 4 12\ndirect\n0.169507 0.824689 0.536924 Tl\n0.830493 0.175311 0.463076 Tl\n0.708124 0.429960 0.908537 In\n0.291876 0.570040 0.091463 In\n0.079265 0.170061 0.795021 P\n0.920735 0.829939 0.204979 P\n0.198549 0.442178 0.745974 P\n0.801451 0.557822 0.254026 P\n0.632832 0.903630 0.184593 Se\n0.367168 0.096370 0.815407 Se\n0.671734 0.588684 0.409182 Se\n0.328266 0.411316 0.590818 Se\n0.044099 0.769093 0.040006 Se\n0.955901 0.230907 0.959994 Se\n0.539280 0.357588 0.109994 Se\n0.460720 0.642412 0.890006 Se\n0.180752 0.035952 0.332810 Se\n0.819248 0.964048 0.667190 Se\n0.094700 0.489275 0.272992 Se\n0.905300 0.510725 0.727008 Se\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Tl",
"In",
"P",
"Se"
],
"chemical_system": "In-P-Se-Tl",
"density": 4.757190800006589,
"density_atomic": 0.03351055905081755,
"volume": 596.8268082209768,
"volume_molar": 17.970875242241238,
"formula_full": "Tl2 In2 P4 Se12",
"formula_reduced": "TlIn(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -85.04622552000001,
"energy_per_atom": -4.252311276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.38222552,
"band_gap": 1.4263000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013105,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.572000Z",
"spacegroup": 2
}
]
}