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{
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{
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{
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"structure_string": "Ba8 H16 O16\n1.0\n8.256393 0.000000 0.000000\n0.000000 7.074409 0.000000\n0.000000 5.568632 9.029098\nBa H O\n8 16 16\ndirect\n0.875547 0.351867 0.906972 Ba\n0.624453 0.351867 0.406972 Ba\n0.124453 0.648133 0.093028 Ba\n0.375547 0.648133 0.593028 Ba\n0.953785 0.929836 0.334899 Ba\n0.546215 0.929836 0.834899 Ba\n0.046215 0.070164 0.665101 Ba\n0.453785 0.070164 0.165101 Ba\n0.103961 0.668169 0.716114 H\n0.396039 0.668169 0.216114 H\n0.896039 0.331831 0.283886 H\n0.603961 0.331831 0.783886 H\n0.155808 0.198152 0.029320 H\n0.344192 0.198152 0.529320 H\n0.844192 0.801848 0.970680 H\n0.655808 0.801848 0.470680 H\n0.256375 0.170795 0.850914 H\n0.243625 0.170795 0.350914 H\n0.743625 0.829205 0.149086 H\n0.756375 0.829205 0.649086 H\n0.194904 0.553479 0.395502 H\n0.305096 0.553479 0.895502 H\n0.805096 0.446521 0.604498 H\n0.694904 0.446521 0.104498 H\n0.029338 0.697070 0.635262 O\n0.470662 0.697070 0.135262 O\n0.970662 0.302930 0.364738 O\n0.529338 0.302930 0.864738 O\n0.141777 0.254939 0.097195 O\n0.358223 0.254939 0.597195 O\n0.858223 0.745061 0.902805 O\n0.641777 0.745061 0.402805 O\n0.154516 0.103715 0.901625 O\n0.345484 0.103715 0.401625 O\n0.845484 0.896285 0.098375 O\n0.654516 0.896285 0.598375 O\n0.219153 0.710093 0.325877 O\n0.280847 0.710093 0.825877 O\n0.780847 0.289907 0.674123 O\n0.719153 0.289907 0.174123 O\n",
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{
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"structure_string": "Ho6 Np2\n1.0\n3.508007 -6.076046 0.000000\n3.508007 6.076046 0.000000\n0.000000 0.000000 5.626137\nHo Np\n6 2\ndirect\n0.831252 0.168748 0.750000 Ho\n0.337497 0.168748 0.750000 Ho\n0.662503 0.831252 0.250000 Ho\n0.831252 0.662503 0.750000 Ho\n0.168748 0.831252 0.250000 Ho\n0.168748 0.337497 0.250000 Ho\n0.333333 0.666667 0.750000 Np\n0.666667 0.333333 0.250000 Np\n",
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{
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"created_at": "2022-09-04T14:46:19.110192Z",
"structure_string": "Cd8 I16\n1.0\n2.165427 -3.750630 0.000000\n2.165427 3.750630 0.000000\n0.000000 0.000000 59.398848\nCd I\n8 16\ndirect\n0.000000 0.000000 0.781254 Cd\n0.000000 0.000000 0.406227 Cd\n0.000000 0.000000 0.906224 Cd\n0.666667 0.333333 0.031287 Cd\n0.666667 0.333333 0.281283 Cd\n0.000000 0.000000 0.156225 Cd\n0.666667 0.333333 0.656230 Cd\n0.000000 0.000000 0.531249 Cd\n0.333333 0.666667 0.810335 I\n0.333333 0.666667 0.560327 I\n0.666667 0.333333 0.127142 I\n0.000000 0.000000 0.252228 I\n0.333333 0.666667 0.060353 I\n0.333333 0.666667 0.435314 I\n0.666667 0.333333 0.502175 I\n0.333333 0.666667 0.185311 I\n0.666667 0.333333 0.877145 I\n0.666667 0.333333 0.752175 I\n0.333333 0.666667 0.310351 I\n0.333333 0.666667 0.935309 I\n0.000000 0.000000 0.627165 I\n0.666667 0.333333 0.377144 I\n0.000000 0.000000 0.002232 I\n0.333333 0.666667 0.685313 I\n",
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{
"id": "mp-1183911",
"created_at": "2022-09-04T14:46:19.112676Z",
"structure_string": "Cs1 As1 O3\n1.0\n4.075589 0.000000 0.000000\n0.000000 4.075589 0.000000\n0.000000 0.000000 4.075589\nCs As O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 As\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Hg3 Rh1\n1.0\n-2.080300 2.080300 4.593020\n2.080300 -2.080300 4.593020\n2.080300 2.080300 -4.593020\nHg Rh\n3 1\ndirect\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "La6 In2 Pb8\n1.0\n-4.493467 4.493467 -6.284283\n4.493467 -4.493467 -6.284283\n-4.500200 -4.500200 -6.284283\nLa In Pb\n6 2 8\ndirect\n0.661299 0.161299 0.178734 La\n0.340033 0.840033 0.821266 La\n0.159747 0.340561 0.500000 La\n0.840561 0.659747 0.500000 La\n0.750200 0.750200 0.000000 La\n0.250200 0.250200 0.000000 La\n0.321840 0.821840 0.214070 In\n0.035910 0.535910 0.785930 In\n0.500265 0.500265 0.000000 Pb\n0.000265 0.000265 0.000000 Pb\n0.821813 0.035025 0.500000 Pb\n0.535025 0.321813 0.500000 Pb\n0.676020 0.176020 0.789731 Pb\n0.965751 0.465751 0.210269 Pb\n0.178070 0.962998 0.500000 Pb\n0.462998 0.678070 0.500000 Pb\n",
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{
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"structure_string": "Mn4 Tc2 O8\n1.0\n5.445052 -0.089623 3.164486\n1.778768 5.031116 3.080918\n0.017999 -0.089623 6.297796\nMn Tc O\n4 2 8\ndirect\n0.013070 0.986930 0.013070 Mn\n0.236930 0.263070 0.236930 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Tc\n0.625000 0.625000 0.125000 Tc\n0.374282 0.403500 0.374282 O\n0.374282 0.847936 0.374282 O\n0.364180 0.399690 0.836440 O\n0.836440 0.399690 0.364180 O\n0.413560 0.850310 0.885820 O\n0.885820 0.850310 0.413560 O\n0.875718 0.402064 0.875718 O\n0.875718 0.846500 0.875718 O\n",
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{
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"structure_string": "Li4 Sb2 P2 C2 O14\n1.0\n6.691428 0.000000 0.000000\n0.000000 5.084695 0.000000\n0.000000 0.472262 9.300198\nLi Sb P C O\n4 2 2 2 14\ndirect\n0.044250 0.234401 0.794787 Li\n0.455750 0.234401 0.794787 Li\n0.544250 0.765599 0.205213 Li\n0.955750 0.765599 0.205213 Li\n0.750000 0.819893 0.628237 Sb\n0.250000 0.180107 0.371763 Sb\n0.250000 0.744762 0.624572 P\n0.750000 0.255238 0.375428 P\n0.750000 0.785121 0.913183 C\n0.250000 0.214879 0.086817 C\n0.250000 0.205184 0.952152 O\n0.750000 0.008232 0.828125 O\n0.750000 0.570394 0.842588 O\n0.065693 0.899045 0.680194 O\n0.434307 0.899045 0.680194 O\n0.750000 0.227531 0.545507 O\n0.250000 0.456094 0.675491 O\n0.750000 0.543906 0.324509 O\n0.250000 0.772469 0.454493 O\n0.565693 0.100955 0.319806 O\n0.934307 0.100955 0.319806 O\n0.250000 0.429606 0.157412 O\n0.250000 0.991768 0.171875 O\n0.750000 0.794816 0.047848 O\n",
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"id": "mp-768848",
"created_at": "2022-09-04T14:46:19.131201Z",
"structure_string": "Tb4 W6 O24\n1.0\n5.767917 3.892475 0.000000\n-5.767917 3.892475 0.000000\n0.000000 3.858387 10.778730\nTb W O\n4 6 24\ndirect\n0.711173 0.958780 0.094113 Tb\n0.958780 0.711173 0.594113 Tb\n0.041220 0.288827 0.405887 Tb\n0.288827 0.041220 0.905887 Tb\n0.540747 0.754346 0.451837 W\n0.754346 0.540747 0.951837 W\n0.131879 0.868121 0.250000 W\n0.868121 0.131879 0.750000 W\n0.245654 0.459253 0.048163 W\n0.459253 0.245654 0.548163 W\n0.547728 0.906061 0.300648 O\n0.868364 0.789532 0.222316 O\n0.080510 0.660629 0.393182 O\n0.768855 0.332951 0.062836 O\n0.817031 0.921161 0.463500 O\n0.528032 0.606164 0.074629 O\n0.906061 0.547728 0.800648 O\n0.393835 0.471968 0.425371 O\n0.078839 0.182969 0.036500 O\n0.667049 0.231145 0.437164 O\n0.339371 0.919490 0.106818 O\n0.789532 0.868364 0.722316 O\n0.210468 0.131636 0.277684 O\n0.660629 0.080510 0.893182 O\n0.332951 0.768855 0.562836 O\n0.921161 0.817031 0.963500 O\n0.606164 0.528032 0.574629 O\n0.093939 0.452272 0.199352 O\n0.471968 0.393835 0.925371 O\n0.182969 0.078839 0.536500 O\n0.231145 0.667049 0.937164 O\n0.919490 0.339371 0.606818 O\n0.131636 0.210468 0.777684 O\n0.452272 0.093939 0.699352 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Tb",
"W",
"O"
],
"chemical_system": "O-Tb-W",
"density": 7.282840828648,
"density_atomic": 0.07024840919299997,
"volume": 483.99672520111653,
"volume_molar": 8.57263648982401,
"formula_full": "Tb4 W6 O24",
"formula_reduced": "Tb2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -308.28783783,
"energy_per_atom": -9.067289347941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.17183783,
"band_gap": 3.5942,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.583000Z",
"spacegroup": 15
}
]
}