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{
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{
"id": "mp-1226843",
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"structure_string": "Ce2 Cd1 Sb4\n1.0\n4.392303 0.000000 0.000000\n0.000000 4.392303 0.000000\n0.000000 0.000000 10.764096\nCe Cd Sb\n2 1 4\ndirect\n0.500000 0.000000 0.768520 Ce\n0.000000 0.500000 0.231480 Ce\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.321475 Sb\n0.000000 0.500000 0.678525 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n",
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{
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"structure_string": "Cs2 Tl1 Ag1 F6\n1.0\n0.000000 4.674961 4.674961\n4.674961 0.000000 4.674961\n4.674961 4.674961 0.000000\nCs Tl Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n0.762197 0.237803 0.237803 F\n0.237803 0.237803 0.762197 F\n0.237803 0.762197 0.762197 F\n0.237803 0.762197 0.237803 F\n0.762197 0.237803 0.762197 F\n0.762197 0.762197 0.237803 F\n",
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"formula_full": "Cs2 Tl1 Ag1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-26112",
"created_at": "2022-09-04T14:41:13.017108Z",
"structure_string": "Cr4 P12 O36\n1.0\n8.411665 0.000000 0.000000\n0.000000 8.452507 0.000000\n0.000000 0.000000 9.105919\nCr P O\n4 12 36\ndirect\n0.875211 0.597027 0.363155 Cr\n0.624789 0.402973 0.863155 Cr\n0.375211 0.902973 0.636845 Cr\n0.124789 0.097027 0.136845 Cr\n0.572009 0.552554 0.166003 P\n0.715385 0.938868 0.444905 P\n0.784615 0.061132 0.944905 P\n0.927991 0.447446 0.666003 P\n0.068417 0.727382 0.081707 P\n0.072009 0.947446 0.833997 P\n0.215385 0.561132 0.555095 P\n0.284615 0.438868 0.055095 P\n0.931583 0.227382 0.418293 P\n0.431583 0.272618 0.581707 P\n0.568417 0.772618 0.918293 P\n0.427991 0.052554 0.333997 P\n0.633720 0.635250 0.832140 O\n0.981823 0.288013 0.579951 O\n0.933982 0.637509 0.151139 O\n0.900044 0.026165 0.804383 O\n0.018177 0.788013 0.920049 O\n0.066018 0.137509 0.348861 O\n0.099956 0.526165 0.695617 O\n0.111609 0.594404 0.423071 O\n0.133720 0.864750 0.167860 O\n0.142316 0.904474 0.687845 O\n0.154609 0.327602 0.099180 O\n0.170284 0.054054 0.931087 O\n0.206917 0.609747 0.031084 O\n0.293083 0.390253 0.531084 O\n0.329716 0.945946 0.431087 O\n0.345391 0.672398 0.599180 O\n0.357684 0.095526 0.187845 O\n0.366280 0.135250 0.667860 O\n0.388391 0.405596 0.923071 O\n0.400044 0.473835 0.195617 O\n0.433982 0.862491 0.848861 O\n0.481823 0.211987 0.420049 O\n0.518177 0.711987 0.079951 O\n0.866280 0.364750 0.332140 O\n0.599956 0.973835 0.304383 O\n0.611609 0.905596 0.576929 O\n0.566018 0.362491 0.651139 O\n0.642316 0.595526 0.312155 O\n0.654609 0.172398 0.900820 O\n0.670284 0.445946 0.068913 O\n0.706917 0.890253 0.968916 O\n0.793083 0.109747 0.468916 O\n0.829716 0.554054 0.568913 O\n0.845391 0.827602 0.400820 O\n0.857684 0.404474 0.812155 O\n0.888391 0.094404 0.076929 O\n",
"nsites": 52,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.9640352092306093,
"density_atomic": 0.08031784610651874,
"volume": 647.4277202483346,
"volume_molar": 7.4978862755026405,
"formula_full": "Cr4 P12 O36",
"formula_reduced": "Cr(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -415.83929391,
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"updated_at": "2021-11-28T01:35:18.031000Z",
"spacegroup": 19
},
{
"id": "mp-29641",
"created_at": "2022-09-04T14:41:13.018622Z",
"structure_string": "Ge1 Sb4 Te7\n1.0\n2.162122 -3.744905 0.000000\n2.162122 3.744905 0.000000\n0.000000 0.000000 24.302223\nGe Sb Te\n1 4 7\ndirect\n0.000000 0.000000 0.500000 Ge\n0.666667 0.333333 0.918054 Sb\n0.333333 0.666667 0.346915 Sb\n0.333333 0.666667 0.081946 Sb\n0.666667 0.333333 0.653085 Sb\n0.333333 0.666667 0.847641 Te\n0.666667 0.333333 0.152359 Te\n0.000000 0.000000 0.723329 Te\n0.666667 0.333333 0.430010 Te\n0.333333 0.666667 0.569990 Te\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.276671 Te\n",
"nsites": 12,
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"elements": [
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"Sb",
"Te"
],
"chemical_system": "Ge-Sb-Te",
"density": 6.130301643130568,
"density_atomic": 0.03049188321866869,
"volume": 393.54735533858354,
"volume_molar": 19.74997974645573,
"formula_full": "Ge1 Sb4 Te7",
"formula_reduced": "GeSb4Te7",
"formula_anonymous": "AB4C7",
"energy": -47.53445255,
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"updated_at": "2021-11-28T01:35:16.357000Z",
"spacegroup": 164
},
{
"id": "mp-1173652",
"created_at": "2022-09-04T14:41:13.027598Z",
"structure_string": "Na2 Mg4 Fe6 P8 H36 O52\n1.0\n13.264769 0.000000 0.000000\n0.000000 9.542399 0.000000\n0.000000 7.168906 10.427929\nNa Mg Fe P H O\n2 4 6 8 36 52\ndirect\n0.862878 0.000000 0.750000 Na\n0.137122 0.000000 0.250000 Na\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.479729 0.500000 0.250000 Mg\n0.520271 0.500000 0.750000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.405306 0.000000 0.250000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.594694 0.000000 0.750000 Fe\n0.675533 0.712804 0.048710 P\n0.675533 0.287196 0.451290 P\n0.712119 0.056002 0.368185 P\n0.712119 0.943998 0.131815 P\n0.287881 0.056002 0.868185 P\n0.287881 0.943998 0.631815 P\n0.324467 0.712804 0.548710 P\n0.324467 0.287196 0.951290 P\n0.102037 0.568737 0.806102 H\n0.102037 0.431263 0.693898 H\n0.254022 0.577783 0.607613 H\n0.254022 0.422217 0.892387 H\n0.653586 0.166901 0.840897 H\n0.653586 0.833099 0.659103 H\n0.246549 0.173273 0.663854 H\n0.246549 0.826727 0.836146 H\n0.296703 0.530759 0.324238 H\n0.296703 0.469241 0.175762 H\n0.873012 0.168789 0.038863 H\n0.873012 0.831211 0.461137 H\n0.626093 0.609511 0.875217 H\n0.626093 0.390489 0.624783 H\n0.939036 0.192563 0.176722 H\n0.939036 0.807437 0.323278 H\n0.904302 0.760606 0.690208 H\n0.904302 0.239394 0.809792 H\n0.095698 0.760606 0.190208 H\n0.095698 0.239394 0.309792 H\n0.060964 0.192563 0.676722 H\n0.060964 0.807437 0.823278 H\n0.373907 0.609511 0.375217 H\n0.373907 0.390489 0.124783 H\n0.126988 0.168789 0.538863 H\n0.126988 0.831211 0.961137 H\n0.703297 0.530759 0.824238 H\n0.703297 0.469241 0.675762 H\n0.753451 0.173273 0.163854 H\n0.753451 0.826727 0.336146 H\n0.346414 0.166901 0.340897 H\n0.346414 0.833099 0.159103 H\n0.745978 0.577783 0.107613 H\n0.745978 0.422217 0.392387 H\n0.897963 0.568737 0.306102 H\n0.897963 0.431263 0.193898 H\n0.948196 0.206926 0.012689 O\n0.948196 0.793074 0.487311 O\n0.264502 0.858441 0.554433 O\n0.264502 0.141559 0.945567 O\n0.071289 0.126190 0.339121 O\n0.071289 0.873810 0.160879 O\n0.239211 0.193621 0.733832 O\n0.239211 0.806379 0.766168 O\n0.768742 0.887619 0.434235 O\n0.768742 0.112381 0.065765 O\n0.895985 0.495249 0.398991 O\n0.895985 0.504751 0.101009 O\n0.424829 0.674044 0.619320 O\n0.424829 0.325956 0.880680 O\n0.407123 0.894606 0.152329 O\n0.407123 0.105394 0.347671 O\n0.811670 0.466083 0.715585 O\n0.811670 0.533917 0.784415 O\n0.666907 0.221847 0.592410 O\n0.666907 0.778153 0.907590 O\n0.994827 0.214605 0.117272 O\n0.994827 0.785395 0.382728 O\n0.600459 0.965791 0.139065 O\n0.600459 0.034209 0.360935 O\n0.627204 0.466305 0.654233 O\n0.627204 0.533695 0.845767 O\n0.372796 0.466305 0.154233 O\n0.372796 0.533695 0.345767 O\n0.399541 0.965791 0.639065 O\n0.399541 0.034209 0.860935 O\n0.005173 0.214605 0.617272 O\n0.005173 0.785395 0.882728 O\n0.333093 0.221847 0.092410 O\n0.333093 0.778153 0.407590 O\n0.188330 0.466083 0.215585 O\n0.188330 0.533917 0.284415 O\n0.592877 0.894606 0.652329 O\n0.592877 0.105394 0.847671 O\n0.575171 0.674044 0.119320 O\n0.575171 0.325956 0.380680 O\n0.104015 0.495249 0.898991 O\n0.104015 0.504751 0.601009 O\n0.231258 0.887619 0.934235 O\n0.231258 0.112381 0.565765 O\n0.760789 0.193621 0.233832 O\n0.760789 0.806379 0.266168 O\n0.928711 0.126190 0.839121 O\n0.928711 0.873810 0.660879 O\n0.735498 0.858441 0.054433 O\n0.735498 0.141559 0.445567 O\n0.051804 0.206926 0.512689 O\n0.051804 0.793074 0.987311 O\n",
"nsites": 108,
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"elements": [
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],
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"density": 2.005707983563118,
"density_atomic": 0.08182168645901954,
"volume": 1319.9434608829763,
"volume_molar": 7.360078996924849,
"formula_full": "Na2 Mg4 Fe6 P8 H36 O52",
"formula_reduced": "NaMg2Fe3P4(H9O13)2",
"formula_anonymous": "AB2C3D4E18F26",
"energy": -644.6053958,
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"spacegroup": 13
},
{
"id": "mp-1234337",
"created_at": "2022-09-04T14:41:13.031949Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.159667 5.275059 6.701824\n3.114852 5.275492 -6.721635\n-5.987871 0.038702 -6.580863\nMg Ag Pb O\n1 14 6 18\ndirect\n0.575892 0.077613 0.739768 Mg\n0.861599 0.161885 0.658538 Ag\n0.153432 0.343950 0.834478 Ag\n0.670852 0.801881 0.832488 Ag\n0.499181 0.023181 0.436094 Ag\n0.069876 0.902205 0.929315 Ag\n0.251848 0.748992 0.735829 Ag\n0.411275 0.594473 0.587408 Ag\n0.596727 0.409853 0.420862 Ag\n0.752033 0.259329 0.250241 Ag\n0.929613 0.084604 0.076619 Ag\n0.008022 0.503142 0.495110 Ag\n0.842230 0.667339 0.166906 Ag\n0.170203 0.835940 0.324053 Ag\n0.500347 0.508931 0.020307 Ag\n0.441944 0.201240 0.898581 Pb\n0.832133 0.489767 0.831381 Pb\n0.170983 0.165787 0.490402 Pb\n0.838192 0.829251 0.491953 Pb\n0.167124 0.497371 0.171165 Pb\n0.506363 0.830522 0.166451 Pb\n0.777250 0.217509 0.833020 O\n0.564517 0.470078 0.829756 O\n0.902247 0.096176 0.467522 O\n0.176218 0.150290 0.762546 O\n0.857681 0.763445 0.762377 O\n0.494003 0.877749 0.892783 O\n0.109126 0.527766 0.899306 O\n0.434188 0.175999 0.546506 O\n0.824105 0.561841 0.552722 O\n0.517795 0.081831 0.164229 O\n0.191609 0.436645 0.444361 O\n0.901878 0.482959 0.111019 O\n0.571593 0.807230 0.438236 O\n0.139985 0.236825 0.223443 O\n0.773307 0.848291 0.218749 O\n0.436828 0.560567 0.202535 O\n0.109181 0.896993 0.508059 O\n0.235186 0.768269 0.146586 O\n",
"nsites": 39,
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"elements": [
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],
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"formula_full": "Mg1 Ag14 Pb6 O18",
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"energy": -185.01803447,
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"spacegroup": 1
},
{
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{
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"structure_string": "Li4 Co4 P4 O16\n1.0\n4.287961 -0.000906 0.002376\n-0.001953 14.699506 0.000745\n0.002309 0.000821 4.822200\nLi Co P O\n4 4 4 16\ndirect\n0.994426 0.250744 0.734444 Li\n0.991990 0.749333 0.236871 Li\n0.507246 0.248705 0.234284 Li\n0.505270 0.751321 0.736718 Li\n0.543162 0.560492 0.292803 Co\n0.542870 0.439528 0.791340 Co\n0.958732 0.060319 0.290422 Co\n0.958413 0.939464 0.790813 Co\n0.005724 0.386852 0.246178 P\n0.004376 0.613275 0.747955 P\n0.495507 0.112691 0.745998 P\n0.494223 0.887187 0.247514 P\n0.173786 0.316160 0.427043 O\n0.172093 0.683774 0.929820 O\n0.327263 0.183297 0.927421 O\n0.325338 0.816835 0.429444 O\n0.692549 0.160409 0.510957 O\n0.691084 0.839364 0.012613 O\n0.809166 0.339247 0.011018 O\n0.806912 0.661094 0.513843 O\n0.255598 0.048033 0.606120 O\n0.255003 0.951872 0.106660 O\n0.245398 0.451787 0.106539 O\n0.243890 0.548756 0.606675 O\n0.770149 0.557661 0.929995 O\n0.770745 0.441927 0.428779 O\n0.729837 0.057550 0.928471 O\n0.729252 0.942322 0.429259 O\n",
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},
{
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{
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"structure_string": "Tb12 Si4 Br12\n1.0\n-5.832973 5.832973 5.832973\n5.832973 -5.832973 5.832973\n5.832973 5.832973 -5.832973\nTb Si Br\n12 4 12\ndirect\n0.262581 0.012581 0.025163 Tb\n0.025163 0.262581 0.012581 Tb\n0.487419 0.750000 0.012581 Tb\n0.750000 0.237419 0.262581 Tb\n0.012581 0.025163 0.262581 Tb\n0.012581 0.487419 0.750000 Tb\n0.237419 0.262581 0.750000 Tb\n0.262581 0.750000 0.237419 Tb\n0.237419 0.474837 0.487419 Tb\n0.474837 0.487419 0.237419 Tb\n0.750000 0.012581 0.487419 Tb\n0.487419 0.237419 0.474837 Tb\n0.000000 0.250000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.500000 0.000000 0.250000 Si\n0.250000 0.250000 0.250000 Si\n0.754626 0.745374 0.250000 Br\n0.504626 0.250000 0.995374 Br\n0.250000 0.995374 0.504626 Br\n0.509251 0.504626 0.754626 Br\n0.995374 0.990749 0.745374 Br\n0.745374 0.995374 0.990749 Br\n0.504626 0.754626 0.509251 Br\n0.754626 0.509251 0.504626 Br\n0.995374 0.504626 0.250000 Br\n0.990749 0.745374 0.995374 Br\n0.250000 0.754626 0.745374 Br\n0.745374 0.250000 0.754626 Br\n",
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{
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"structure_string": "Sn30 O60\n1.0\n10.984510 0.390215 0.043491\n0.373686 10.698611 -0.146084\n0.028504 -0.162438 10.506231\nSn O\n30 60\ndirect\n0.839012 0.132087 0.166300 Sn\n0.404617 0.530593 0.858264 Sn\n0.942010 0.875264 0.692459 Sn\n0.506774 0.797042 0.767347 Sn\n0.085826 0.587751 0.890415 Sn\n0.829390 0.587613 0.740238 Sn\n0.418060 0.260335 0.698044 Sn\n0.583870 0.293040 0.053752 Sn\n0.084960 0.596642 0.499620 Sn\n0.431578 0.024889 0.288090 Sn\n0.747689 0.542498 0.023610 Sn\n0.185962 0.571093 0.180024 Sn\n0.339707 0.815365 0.024577 Sn\n0.662888 0.869625 0.045677 Sn\n0.428551 0.556925 0.501649 Sn\n0.241753 0.288495 0.964294 Sn\n0.012811 0.872251 0.997971 Sn\n0.131581 0.341763 0.659677 Sn\n0.896652 0.700745 0.231596 Sn\n0.696277 0.876776 0.490152 Sn\n0.127415 0.067849 0.219559 Sn\n0.300994 0.323897 0.354792 Sn\n0.961116 0.139980 0.858263 Sn\n0.509910 0.609972 0.227211 Sn\n0.238012 0.030764 0.755608 Sn\n0.217398 0.855216 0.471982 Sn\n0.958779 0.104446 0.492069 Sn\n0.607120 0.233352 0.414532 Sn\n0.687922 0.289357 0.770756 Sn\n0.830746 0.391185 0.476334 Sn\n0.730212 0.364115 0.949329 O\n0.254518 0.652111 0.893224 O\n0.439921 0.630458 0.684811 O\n0.402626 0.380670 0.004468 O\n0.695143 0.257463 0.212231 O\n0.540576 0.665132 0.406369 O\n0.262780 0.663339 0.475128 O\n0.933238 0.208702 0.032847 O\n0.554124 0.860049 0.597745 O\n0.392014 0.487892 0.313859 O\n0.344750 0.158321 0.848664 O\n0.886362 0.965077 0.866231 O\n0.585289 0.187048 0.891301 O\n0.065738 0.780789 0.565719 O\n0.306785 0.918381 0.618153 O\n0.913281 0.532864 0.902997 O\n0.356443 0.898189 0.853526 O\n0.196282 0.432984 0.509538 O\n0.069194 0.674104 0.315364 O\n0.043643 0.529587 0.693709 O\n0.228376 0.180034 0.112963 O\n0.341134 0.878207 0.334283 O\n0.046234 0.036566 0.661477 O\n0.772293 0.431329 0.659816 O\n0.850802 0.531707 0.180723 O\n0.686685 0.619102 0.858084 O\n0.973921 0.174490 0.300162 O\n0.186052 0.898515 0.104021 O\n0.911764 0.549312 0.456234 O\n0.651719 0.415498 0.424697 O\n0.281614 0.403012 0.775899 O\n0.792356 0.205213 0.452586 O\n0.063702 0.684667 0.073028 O\n0.466438 0.219323 0.275343 O\n0.257721 0.188403 0.622895 O\n0.591418 0.477417 0.114511 O\n0.641126 0.704479 0.134663 O\n0.631968 0.886101 0.862577 O\n0.471142 0.923321 0.118195 O\n0.476118 0.691807 0.935620 O\n0.114940 0.021299 0.899782 O\n0.696335 0.035770 0.114240 O\n0.843431 0.193452 0.726855 O\n0.970333 0.978690 0.155915 O\n0.997384 0.286648 0.539752 O\n0.839814 0.972447 0.554286 O\n0.155453 0.457773 0.016218 O\n0.816858 0.746704 0.645100 O\n0.087664 0.977126 0.394186 O\n0.523806 0.404838 0.760042 O\n0.027821 0.764686 0.832044 O\n0.090109 0.272330 0.832571 O\n0.161372 0.411565 0.263875 O\n0.339659 0.667163 0.152447 O\n0.422727 0.354119 0.513236 O\n0.784227 0.818345 0.334507 O\n0.264685 0.133680 0.350795 O\n0.846585 0.788303 0.062249 O\n0.585606 0.196746 0.619580 O\n0.590519 0.029671 0.394373 O\n",
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{
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}
]
}