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{
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{
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{
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"structure_string": "Rb8 Th4 As8 O32\n1.0\n11.598219 0.000000 0.000000\n0.000000 8.182694 0.000000\n0.000000 4.643285 9.151021\nRb Th As O\n8 4 8 32\ndirect\n0.625338 0.149321 0.451102 Rb\n0.874662 0.149321 0.951102 Rb\n0.374662 0.850679 0.548898 Rb\n0.125338 0.850679 0.048898 Rb\n0.614871 0.335673 0.043710 Rb\n0.885129 0.335673 0.543710 Rb\n0.385129 0.664327 0.956290 Rb\n0.114871 0.664327 0.456290 Rb\n0.639082 0.743833 0.278868 Th\n0.860918 0.743833 0.778868 Th\n0.360918 0.256167 0.721132 Th\n0.139082 0.256167 0.221132 Th\n0.638618 0.935154 0.852707 As\n0.861382 0.935154 0.352707 As\n0.361382 0.064846 0.147293 As\n0.138618 0.064846 0.647293 As\n0.632144 0.537849 0.633895 As\n0.867856 0.537849 0.133895 As\n0.367856 0.462151 0.366105 As\n0.132144 0.462151 0.866105 As\n0.514221 0.036037 0.760702 O\n0.985779 0.036037 0.260702 O\n0.485779 0.963963 0.239298 O\n0.014221 0.963963 0.739298 O\n0.653495 0.716959 0.868395 O\n0.846505 0.716959 0.368395 O\n0.346505 0.283041 0.131605 O\n0.153495 0.283041 0.631605 O\n0.760149 0.034094 0.750061 O\n0.739851 0.034094 0.250061 O\n0.239851 0.965906 0.249939 O\n0.260149 0.965906 0.749939 O\n0.645073 0.453379 0.507614 O\n0.854927 0.453379 0.007614 O\n0.354927 0.546621 0.492386 O\n0.145073 0.546621 0.992386 O\n0.606239 0.764890 0.513392 O\n0.893761 0.764890 0.013392 O\n0.393761 0.235110 0.486608 O\n0.106239 0.235110 0.986608 O\n0.642566 0.932734 0.021568 O\n0.857434 0.932734 0.521568 O\n0.357434 0.067266 0.978432 O\n0.142566 0.067266 0.478432 O\n0.518422 0.431144 0.751027 O\n0.981578 0.431144 0.251027 O\n0.481578 0.568856 0.248973 O\n0.018422 0.568856 0.748973 O\n0.757936 0.512568 0.730265 O\n0.742064 0.512568 0.230265 O\n0.242064 0.487432 0.269735 O\n0.257936 0.487432 0.769735 O\n",
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"formula_full": "Rb8 Th4 As8 O32",
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},
{
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"structure_string": "Rb8 Th2 Mo8 O32\n1.0\n0.000000 6.517185 0.000000\n0.015722 0.000000 11.574753\n12.482212 -3.258592 -5.553353\nRb Th Mo O\n8 2 8 32\ndirect\n0.028757 0.851051 0.548648 Rb\n0.480109 0.648949 0.451352 Rb\n0.971243 0.148949 0.451352 Rb\n0.519891 0.351051 0.548648 Rb\n0.857301 0.702734 0.219294 Rb\n0.638007 0.797266 0.780706 Rb\n0.142699 0.297266 0.780706 Rb\n0.361993 0.202734 0.219294 Rb\n0.249725 0.750000 0.000000 Th\n0.750275 0.250000 0.000000 Th\n0.201986 0.027184 0.899070 Mo\n0.302916 0.472816 0.100930 Mo\n0.798014 0.972816 0.100930 Mo\n0.697084 0.527184 0.899070 Mo\n0.444364 0.916052 0.326444 Mo\n0.117921 0.583948 0.673556 Mo\n0.555636 0.083948 0.673556 Mo\n0.882079 0.416052 0.326444 Mo\n0.110083 0.907851 0.937716 O\n0.172367 0.592149 0.062284 O\n0.889917 0.092149 0.062284 O\n0.827633 0.407851 0.937716 O\n0.997791 0.866304 0.108914 O\n0.888877 0.633696 0.891086 O\n0.002209 0.133696 0.891086 O\n0.111123 0.366304 0.108914 O\n0.547874 0.619392 0.992692 O\n0.555182 0.880608 0.007308 O\n0.452126 0.380608 0.007308 O\n0.444818 0.119392 0.992692 O\n0.247131 0.946478 0.771731 O\n0.475399 0.553522 0.228269 O\n0.752869 0.053522 0.228269 O\n0.524601 0.446478 0.771731 O\n0.428511 0.838231 0.180487 O\n0.248024 0.661769 0.819513 O\n0.571489 0.161769 0.819513 O\n0.751976 0.338231 0.180487 O\n0.406435 0.079899 0.367799 O\n0.038637 0.420101 0.632201 O\n0.593565 0.920101 0.632201 O\n0.961363 0.579899 0.367799 O\n0.252232 0.839809 0.360046 O\n0.892186 0.660191 0.639954 O\n0.747768 0.160191 0.639954 O\n0.107814 0.339809 0.360046 O\n0.702344 0.898840 0.394877 O\n0.307467 0.601160 0.605123 O\n0.297656 0.101160 0.605123 O\n0.692533 0.398840 0.394877 O\n",
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{
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"created_at": "2022-09-04T14:45:37.076126Z",
"structure_string": "Rb16 Th2 Mo12 O48\n1.0\n9.204581 5.478927 0.000000\n-9.204581 5.478927 0.000000\n0.000000 3.566529 14.890852\nRb Th Mo O\n16 2 12 48\ndirect\n0.914307 0.085693 0.250000 Rb\n0.085693 0.914307 0.750000 Rb\n0.968208 0.815122 0.050337 Rb\n0.184878 0.031792 0.449663 Rb\n0.031792 0.184878 0.949663 Rb\n0.815122 0.968208 0.550337 Rb\n0.319033 0.477134 0.045452 Rb\n0.522866 0.680967 0.454548 Rb\n0.680967 0.522866 0.954548 Rb\n0.477134 0.319033 0.545452 Rb\n0.589508 0.410492 0.250000 Rb\n0.410492 0.589508 0.750000 Rb\n0.672668 0.167950 0.046803 Rb\n0.832050 0.327332 0.453197 Rb\n0.327332 0.832050 0.953197 Rb\n0.167950 0.672668 0.546803 Rb\n0.269494 0.730506 0.250000 Th\n0.730506 0.269494 0.750000 Th\n0.287227 0.115128 0.157636 Mo\n0.884872 0.712773 0.342364 Mo\n0.712773 0.884872 0.842364 Mo\n0.115128 0.287227 0.657636 Mo\n0.959469 0.457421 0.151064 Mo\n0.542579 0.040531 0.348936 Mo\n0.040531 0.542579 0.848936 Mo\n0.457421 0.959469 0.651064 Mo\n0.597598 0.783923 0.145701 Mo\n0.216077 0.402402 0.354299 Mo\n0.402402 0.216077 0.854299 Mo\n0.783923 0.597598 0.645701 Mo\n0.520141 0.748600 0.264590 O\n0.251400 0.479859 0.235410 O\n0.479859 0.251400 0.735410 O\n0.748600 0.520141 0.764590 O\n0.449808 0.797688 0.105683 O\n0.202312 0.550192 0.394317 O\n0.550192 0.202312 0.894317 O\n0.797688 0.449808 0.605683 O\n0.610816 0.637774 0.109833 O\n0.362226 0.389184 0.390167 O\n0.389184 0.362226 0.890167 O\n0.637774 0.610816 0.609833 O\n0.887045 0.385575 0.267141 O\n0.614425 0.112955 0.232859 O\n0.112955 0.614425 0.732859 O\n0.385575 0.887045 0.767141 O\n0.763696 0.950880 0.106035 O\n0.049120 0.236304 0.393965 O\n0.236304 0.049120 0.893965 O\n0.950880 0.763696 0.606035 O\n0.126856 0.635941 0.139218 O\n0.364059 0.873144 0.360782 O\n0.873144 0.364059 0.860782 O\n0.635941 0.126856 0.639218 O\n0.993574 0.331336 0.100688 O\n0.668664 0.006426 0.399312 O\n0.006426 0.668664 0.899312 O\n0.331336 0.993574 0.600688 O\n0.828163 0.480049 0.099858 O\n0.519951 0.171837 0.400142 O\n0.171837 0.519951 0.900142 O\n0.480049 0.828163 0.599858 O\n0.253358 0.155940 0.263988 O\n0.844060 0.746642 0.236012 O\n0.746642 0.844060 0.736012 O\n0.155940 0.253358 0.763988 O\n0.145784 0.101599 0.101457 O\n0.898401 0.854216 0.398543 O\n0.854216 0.898401 0.898543 O\n0.101599 0.145784 0.601457 O\n0.292653 0.942978 0.170344 O\n0.057022 0.707347 0.329656 O\n0.707347 0.057022 0.829656 O\n0.942978 0.292653 0.670344 O\n0.455077 0.264240 0.094849 O\n0.735760 0.544923 0.405151 O\n0.544923 0.735760 0.905151 O\n0.264240 0.455077 0.594849 O\n",
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},
{
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{
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{
"id": "mp-1194623",
"created_at": "2022-09-04T14:46:21.025155Z",
"structure_string": "Rb8 Th4 Si24 O60\n1.0\n7.425251 0.000000 0.000000\n-3.500895 11.928233 0.000000\n-0.305540 -2.988000 17.528001\nRb Th Si O\n8 4 24 60\ndirect\n0.139532 0.823409 0.467845 Rb\n0.860468 0.176591 0.532155 Rb\n0.204440 0.877232 0.986694 Rb\n0.795560 0.122768 0.013306 Rb\n0.117979 0.707191 0.248164 Rb\n0.882021 0.292809 0.751836 Rb\n0.104912 0.738543 0.758280 Rb\n0.895088 0.261457 0.241720 Rb\n0.624871 0.757919 0.889028 Th\n0.375129 0.242081 0.110972 Th\n0.604117 0.723733 0.364924 Th\n0.395883 0.276267 0.635076 Th\n0.341871 0.165123 0.903312 Si\n0.658129 0.834877 0.096688 Si\n0.542205 0.997153 0.811458 Si\n0.457795 0.002847 0.188542 Si\n0.952774 0.008758 0.830356 Si\n0.047226 0.991242 0.169644 Si\n0.440323 0.993456 0.640965 Si\n0.559677 0.006544 0.359035 Si\n0.691919 0.859635 0.571873 Si\n0.308081 0.140365 0.428127 Si\n0.057224 0.018402 0.664337 Si\n0.942776 0.981598 0.335663 Si\n0.578745 0.659825 0.670787 Si\n0.421255 0.340175 0.329213 Si\n0.197551 0.510021 0.600918 Si\n0.802449 0.489979 0.399082 Si\n0.774916 0.482189 0.579358 Si\n0.225084 0.517811 0.420642 Si\n0.442619 0.395274 0.842869 Si\n0.557381 0.604726 0.157131 Si\n0.187821 0.528326 0.902795 Si\n0.812179 0.471674 0.097205 Si\n0.807629 0.555654 0.934251 Si\n0.192371 0.444346 0.065749 Si\n0.449961 0.099717 0.839800 O\n0.550039 0.900283 0.160200 O\n0.382824 0.144064 0.988311 O\n0.617176 0.855936 0.011689 O\n0.115405 0.118829 0.876606 O\n0.884595 0.881171 0.123394 O\n0.482978 0.891935 0.857389 O\n0.517022 0.108065 0.142611 O\n0.772144 0.060138 0.820619 O\n0.227856 0.939862 0.179381 O\n0.477298 0.950269 0.720899 O\n0.522702 0.049731 0.279101 O\n0.901112 0.901808 0.874830 O\n0.098888 0.098192 0.125170 O\n0.019166 0.969326 0.745074 O\n0.980834 0.030674 0.254926 O\n0.532811 0.127467 0.641993 O\n0.467189 0.872533 0.358007 O\n0.209071 0.956521 0.623211 O\n0.790929 0.043479 0.376789 O\n0.506183 0.908520 0.573041 O\n0.493817 0.091480 0.426959 O\n0.724795 0.808864 0.486274 O\n0.275205 0.191136 0.513726 O\n0.676753 0.768811 0.629821 O\n0.323247 0.231189 0.370179 O\n0.866970 0.972809 0.606900 O\n0.133030 0.027191 0.393100 O\n0.129206 0.155107 0.675304 O\n0.870794 0.844893 0.324696 O\n0.348284 0.623893 0.651428 O\n0.651716 0.376107 0.348572 O\n0.646932 0.552114 0.628318 O\n0.353068 0.447886 0.371682 O\n0.635253 0.688989 0.761107 O\n0.364747 0.311011 0.238893 O\n0.994932 0.539528 0.614428 O\n0.005068 0.460472 0.385572 O\n0.203428 0.394166 0.629336 O\n0.796572 0.605834 0.370664 O\n0.235185 0.502048 0.509952 O\n0.764815 0.497952 0.490048 O\n0.692447 0.351370 0.590488 O\n0.307553 0.648630 0.409512 O\n0.418417 0.300884 0.899314 O\n0.581583 0.699116 0.100686 O\n0.243979 0.431091 0.840354 O\n0.756021 0.568909 0.159646 O\n0.501280 0.351900 0.759502 O\n0.498720 0.648100 0.240498 O\n0.959389 0.505167 0.882452 O\n0.040611 0.494833 0.117548 O\n0.857215 0.692022 0.944243 O\n0.142785 0.307978 0.055757 O\n0.600971 0.512054 0.885783 O\n0.399029 0.487946 0.114217 O\n0.787599 0.499750 0.011558 O\n0.212401 0.500250 0.988442 O\n0.309392 0.655281 0.894975 O\n0.690608 0.344719 0.105025 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Rb",
"Th",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-Th",
"density": 3.4718904631869827,
"density_atomic": 0.06183745266827641,
"volume": 1552.457222243398,
"volume_molar": 9.738662412737861,
"formula_full": "Rb8 Th4 Si24 O60",
"formula_reduced": "Rb2Th(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy": -781.2742559000001,
"energy_per_atom": -8.138273498958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -740.0542559,
"band_gap": 4.8855,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.282000Z",
"spacegroup": 2
}
]
}