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{
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{
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"structure_string": "Pr16 O24\n1.0\n9.206191 -0.000000 -3.254880\n-4.603095 7.972796 -3.254880\n0.000000 -0.000000 9.764640\nPr O\n16 24\ndirect\n0.500000 0.500000 0.500000 Pr\n0.250000 0.719917 0.469917 Pr\n0.030083 0.750000 0.780083 Pr\n0.780083 0.030083 0.750000 Pr\n0.469917 0.250000 0.719917 Pr\n0.719917 0.469917 0.250000 Pr\n0.750000 0.280083 0.530083 Pr\n0.750000 0.780084 0.030083 Pr\n0.219917 0.969917 0.250000 Pr\n0.530083 0.750000 0.280083 Pr\n0.280083 0.530083 0.750000 Pr\n0.250000 0.219917 0.969917 Pr\n-0.000000 0.500000 0.000000 Pr\n0.500000 0.000000 -0.000000 Pr\n0.969917 0.250000 0.219917 Pr\n0.000000 0.000000 0.500000 Pr\n0.959784 0.728891 0.987591 O\n0.540216 0.527807 0.769107 O\n0.241300 0.972194 0.512409 O\n0.730893 0.258700 0.771109 O\n0.027807 0.487591 0.758700 O\n0.987590 0.959784 0.728891 O\n0.228891 0.269107 0.741300 O\n0.271109 0.012409 0.040216 O\n0.230893 0.459784 0.472193 O\n0.459784 0.472193 0.230893 O\n0.758700 0.027807 0.487591 O\n0.269107 0.741300 0.228891 O\n0.040216 0.271109 0.012409 O\n0.258700 0.771110 0.730893 O\n0.487591 0.758700 0.027807 O\n0.012409 0.040216 0.271109 O\n0.472193 0.230893 0.459784 O\n0.972193 0.512410 0.241300 O\n0.771109 0.730894 0.258700 O\n0.728890 0.987591 0.959784 O\n0.769107 0.540216 0.527807 O\n0.527807 0.769107 0.540216 O\n0.741300 0.228891 0.269107 O\n0.512409 0.241300 0.972193 O\n",
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{
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"structure_string": "Pr2 O3\n1.0\n1.949437 -3.376525 -0.000000\n1.949437 3.376525 -0.000000\n0.000000 -0.000000 6.090438\nPr O\n2 3\ndirect\n0.666668 0.333333 0.247037 Pr\n0.333333 0.666668 0.752964 Pr\n0.666668 0.333333 0.645612 O\n0.333333 0.666668 0.354389 O\n0.000000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:37:56.688534Z",
"updated_at": "2022-09-04T14:37:56.688561Z",
"structure_string": "Pr1 O1\n1.0\n3.119389 -0.000000 1.800981\n1.039797 2.940989 1.800981\n-0.000000 -0.000000 3.601961\nPr O\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500001 0.500000 0.499999 O\n",
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{
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"updated_at": "2022-09-04T14:36:17.235073Z",
"structure_string": "Pr2 Zn2 P2 O2\n1.0\n3.957608 0.003619 9.977058\n1.909492 3.466483 9.977058\n0.006119 0.003619 10.733327\nPr Zn P O\n2 2 2 2\ndirect\n0.618406 0.618406 0.618406 Pr\n0.381594 0.381594 0.381594 Pr\n0.196376 0.196376 0.196376 Zn\n0.803624 0.803624 0.803624 Zn\n0.114482 0.114482 0.114482 P\n0.885519 0.885518 0.885519 P\n0.694984 0.694984 0.694984 O\n0.305016 0.305016 0.305016 O\n",
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{
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"updated_at": "2022-09-04T14:38:15.176066Z",
"structure_string": "Pr4 P4 O16\n1.0\n0.000000 6.487058 0.027544\n7.042711 0.000000 0.000000\n0.000000 -4.867202 -6.649205\nPr P O\n4 4 16\ndirect\n0.180623 0.657780 0.781004 Pr\n0.819377 0.157780 0.718996 Pr\n0.819377 0.342220 0.218996 Pr\n0.180624 0.842220 0.281004 Pr\n0.689266 0.662373 0.802727 P\n0.310734 0.162373 0.697273 P\n0.310735 0.337627 0.197273 P\n0.689266 0.837627 0.302727 P\n0.119041 0.167649 0.119221 O\n0.880960 0.667649 0.380779 O\n0.806510 0.505436 0.749150 O\n0.193490 0.005436 0.750849 O\n0.193490 0.494564 0.250850 O\n0.806511 0.994564 0.249150 O\n0.665528 0.894465 0.472793 O\n0.412466 0.787665 0.124671 O\n0.334472 0.105535 0.527207 O\n0.665528 0.605535 0.972792 O\n0.119040 0.332350 0.619220 O\n0.587534 0.287665 0.375329 O\n0.587534 0.212335 0.875328 O\n0.412466 0.712334 0.624671 O\n0.334473 0.394465 0.027207 O\n0.880960 0.832350 0.880779 O\n",
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{
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"structure_string": "P4 Pd2 O12\n1.0\n4.243869 0.000000 0.000000\n0.000000 4.546261 0.000000\n0.000000 0.000000 12.619469\nP Pd O\n4 2 12\ndirect\n0.500000 0.500000 0.328283 P\n0.000000 0.500000 0.171717 P\n0.500000 0.500000 0.671717 P\n0.000000 0.500000 0.828283 P\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.178227 0.736412 0.886762 O\n0.678227 0.263588 0.613238 O\n0.321773 0.736412 0.613238 O\n0.821773 0.263588 0.886762 O\n0.321773 0.736412 0.386762 O\n0.250000 0.347932 0.750000 O\n0.750000 0.652068 0.750000 O\n0.178227 0.736412 0.113238 O\n0.250000 0.347932 0.250000 O\n0.750000 0.652068 0.250000 O\n0.821773 0.263588 0.113238 O\n0.678227 0.263588 0.386762 O\n",
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{
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"updated_at": "2022-09-04T14:37:16.642574Z",
"structure_string": "P4 Pd4 O14\n1.0\n5.263383 0.000000 0.000000\n-2.631692 6.595677 -0.850470\n0.000000 0.004307 8.081986\nP Pd O\n4 4 14\ndirect\n0.490316 0.219000 0.268052 P\n0.509684 0.781001 0.731949 P\n0.271317 0.781001 0.231949 P\n0.728683 0.219000 0.768052 P\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.858850 0.223451 0.591456 O\n0.224598 0.620575 0.714465 O\n0.604024 0.379426 0.785536 O\n0.364601 0.223451 0.091455 O\n0.141150 0.776549 0.408545 O\n0.079691 0.773926 0.088605 O\n0.480581 0.000000 0.750000 O\n0.635399 0.776550 0.908545 O\n0.920309 0.226075 0.911396 O\n0.395977 0.620575 0.214465 O\n0.775402 0.379426 0.285535 O\n0.519418 0.000000 0.250000 O\n0.694234 0.773926 0.588605 O\n0.305766 0.226075 0.411396 O\n",
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{
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"structure_string": "Zn4 P8 Pb4 O28\n1.0\n5.359748 0.000000 0.006153\n0.000000 8.327505 0.000000\n0.019718 0.000000 12.912677\nZn P Pb O\n4 8 4 28\ndirect\n0.169308 0.850620 0.894141 Zn\n0.830693 0.149379 0.105859 Zn\n0.669308 0.649379 0.394141 Zn\n0.330693 0.350621 0.605859 Zn\n0.750630 0.534309 0.162291 P\n0.678033 0.801085 0.018524 P\n0.178033 0.698915 0.518524 P\n0.749370 0.034309 0.337709 P\n0.249370 0.465691 0.837709 P\n0.250630 0.965691 0.662291 P\n0.321967 0.198915 0.981476 P\n0.821967 0.301085 0.481476 P\n0.790635 0.171564 0.779990 Pb\n0.290634 0.328436 0.279990 Pb\n0.209366 0.828435 0.220010 Pb\n0.709366 0.671564 0.720010 Pb\n0.396407 0.833136 0.022047 O\n0.103594 0.333136 0.477953 O\n0.603594 0.166863 0.977953 O\n0.896407 0.666863 0.522047 O\n0.720252 0.614068 0.048966 O\n0.779748 0.114069 0.451034 O\n0.021741 0.556947 0.195266 O\n0.796999 0.816656 0.910772 O\n0.478259 0.056948 0.304734 O\n0.978260 0.443052 0.804734 O\n0.521742 0.943052 0.695266 O\n0.672991 0.358783 0.151495 O\n0.827009 0.858782 0.348504 O\n0.327009 0.641217 0.848505 O\n0.172991 0.141217 0.651496 O\n0.566763 0.620356 0.235546 O\n0.220252 0.885931 0.548966 O\n0.933238 0.120357 0.264454 O\n0.066763 0.879643 0.735546 O\n0.817223 0.901152 0.100633 O\n0.682777 0.401152 0.399367 O\n0.182777 0.098848 0.899367 O\n0.317223 0.598847 0.600633 O\n0.296999 0.683343 0.410772 O\n0.203002 0.183344 0.089228 O\n0.703002 0.316656 0.589228 O\n0.433238 0.379643 0.764454 O\n0.279748 0.385931 0.951034 O\n",
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{
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"structure_string": "V1 P1 Pb3 O8\n1.0\n5.193971 -0.013770 5.438312\n2.170728 4.718630 5.438312\n-0.021555 -0.013770 7.520114\nV P Pb O\n1 1 3 8\ndirect\n0.405537 0.405537 0.405537 V\n0.596614 0.596615 0.596614 P\n0.789074 0.789074 0.789074 Pb\n0.204131 0.204131 0.204131 Pb\n0.995184 0.995185 0.995184 Pb\n0.672907 0.672908 0.672908 O\n0.321634 0.321634 0.321634 O\n0.722340 0.267598 0.722341 O\n0.722341 0.722341 0.267598 O\n0.267598 0.722341 0.722340 O\n0.266603 0.769432 0.266603 O\n0.266602 0.266603 0.769432 O\n0.769431 0.266603 0.266603 O\n",
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{
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"created_at": "2022-09-04T14:36:12.713133Z",
"updated_at": "2022-09-04T14:36:12.713143Z",
"structure_string": "Sn4 P8 Pb4 O32\n1.0\n4.867701 -0.008464 0.000000\n-0.476812 8.919958 0.000000\n0.000000 0.000000 14.783081\nSn P Pb O\n4 8 4 32\ndirect\n0.763731 0.951145 0.641842 Sn\n0.736269 0.548856 0.141842 Sn\n0.236269 0.048855 0.358158 Sn\n0.263731 0.451145 0.858158 Sn\n0.242024 0.795380 0.523694 P\n0.742024 0.295380 0.976306 P\n0.757976 0.204621 0.476306 P\n0.714724 0.888003 0.235510 P\n0.785277 0.611998 0.735510 P\n0.285277 0.111998 0.764490 P\n0.214723 0.388002 0.264490 P\n0.257976 0.704621 0.023694 P\n0.780534 0.904952 0.902031 Pb\n0.280534 0.404952 0.597968 Pb\n0.219467 0.095048 0.097968 Pb\n0.719467 0.595048 0.402032 Pb\n0.361952 0.285044 0.765981 O\n0.138048 0.214956 0.265981 O\n0.638048 0.714956 0.234019 O\n0.861953 0.785044 0.734019 O\n0.395131 0.413547 0.178331 O\n0.104870 0.086453 0.678331 O\n0.604870 0.586454 0.821669 O\n0.895131 0.913547 0.321669 O\n0.900658 0.337378 0.889444 O\n0.064469 0.533858 0.746134 O\n0.599342 0.162623 0.389444 O\n0.099342 0.662623 0.110556 O\n0.400659 0.837378 0.610556 O\n0.438408 0.338945 0.963541 O\n0.061592 0.161056 0.463541 O\n0.561592 0.661056 0.036459 O\n0.938409 0.838945 0.536459 O\n0.862880 0.376225 0.061864 O\n0.637120 0.123775 0.561864 O\n0.564468 0.033858 0.753865 O\n0.137121 0.623775 0.938136 O\n0.751215 0.373525 0.496276 O\n0.748785 0.126476 0.996275 O\n0.248786 0.626476 0.503724 O\n0.251215 0.873525 0.003724 O\n0.845322 0.944254 0.148404 O\n0.654679 0.555747 0.648404 O\n0.154679 0.055746 0.851596 O\n0.345322 0.444254 0.351596 O\n0.435532 0.966143 0.246135 O\n0.362880 0.876225 0.438136 O\n0.935532 0.466143 0.253865 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sn",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-Sn",
"density": 5.338552593706843,
"density_atomic": 0.07478766017350925,
"volume": 641.8171111201874,
"volume_molar": 8.052318719463186,
"formula_full": "Sn4 P8 Pb4 O32",
"formula_reduced": "SnP2PbO8",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.4597092933333333,
"spacegroup": 14
}
]
}