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{
"id": "mp-27514",
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"structure_string": "Na4 Fe4 Cl16\n1.0\n6.335398 0.000000 0.000000\n0.000000 10.056163 0.000000\n0.000000 0.000000 10.558773\nNa Fe Cl\n4 4 16\ndirect\n0.061273 0.535406 0.633085 Na\n0.438727 0.464594 0.133085 Na\n0.938727 0.035406 0.866915 Na\n0.561273 0.964594 0.366915 Na\n0.958275 0.739669 0.211446 Fe\n0.458275 0.760331 0.788554 Fe\n0.041725 0.239669 0.288554 Fe\n0.541725 0.260331 0.711446 Fe\n0.326521 0.578276 0.877693 Cl\n0.173479 0.421724 0.377693 Cl\n0.673479 0.078276 0.622307 Cl\n0.826521 0.921724 0.122307 Cl\n0.191723 0.259075 0.716180 Cl\n0.691723 0.240925 0.283820 Cl\n0.808277 0.759075 0.783820 Cl\n0.308277 0.740925 0.216180 Cl\n0.647281 0.435515 0.602762 Cl\n0.147281 0.064485 0.397238 Cl\n0.352719 0.935515 0.897238 Cl\n0.852719 0.564485 0.102762 Cl\n0.824215 0.735575 0.405104 Cl\n0.324215 0.764425 0.594896 Cl\n0.175785 0.235575 0.094896 Cl\n0.675785 0.264425 0.905104 Cl\n",
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{
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"created_at": "2022-09-04T14:43:43.421032Z",
"structure_string": "Rb2 Ni2 Cl6\n1.0\n3.528081 -6.110816 0.000000\n3.528081 6.110816 0.000000\n0.000000 0.000000 5.943625\nRb Ni Cl\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.750000 Rb\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.844974 0.689948 0.750000 Cl\n0.155026 0.844974 0.250000 Cl\n0.689948 0.844974 0.250000 Cl\n0.310052 0.155026 0.750000 Cl\n0.155026 0.310052 0.250000 Cl\n0.844974 0.155026 0.750000 Cl\n",
"nsites": 10,
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"formula_full": "Rb2 Ni2 Cl6",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:16.070000Z",
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},
{
"id": "mp-696066",
"created_at": "2022-09-04T14:43:56.360069Z",
"structure_string": "Ba4 Zn2 H12 O12\n1.0\n5.916955 0.000000 0.000000\n0.000000 9.452332 0.000000\n0.000000 8.543666 9.740571\nBa Zn H O\n4 2 12 12\ndirect\n0.513078 0.718711 0.991032 Ba\n0.986922 0.718711 0.491032 Ba\n0.486922 0.281289 0.008968 Ba\n0.013078 0.281289 0.508968 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.641769 0.099299 0.480798 H\n0.858231 0.099299 0.980798 H\n0.358231 0.900701 0.519202 H\n0.141769 0.900701 0.019202 H\n0.303438 0.918956 0.562740 H\n0.196562 0.918956 0.062740 H\n0.696562 0.081044 0.437260 H\n0.803438 0.081044 0.937260 H\n0.288659 0.957497 0.733895 H\n0.211341 0.957497 0.233895 H\n0.711341 0.042503 0.266105 H\n0.788659 0.042503 0.766105 H\n0.654167 0.926551 0.288830 O\n0.845833 0.926551 0.788830 O\n0.345833 0.073449 0.711170 O\n0.154167 0.073449 0.211170 O\n0.054483 0.175908 0.071246 O\n0.445517 0.175908 0.571246 O\n0.945517 0.824092 0.928754 O\n0.554483 0.824092 0.428754 O\n0.221710 0.572062 0.421192 O\n0.278290 0.572062 0.921192 O\n0.778290 0.427938 0.578808 O\n0.721710 0.427938 0.078808 O\n",
"nsites": 30,
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"formula_full": "Ba4 Zn2 H12 O12",
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"energy": -144.14272069,
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{
"id": "mp-559111",
"created_at": "2022-09-04T14:43:43.623586Z",
"structure_string": "Na8 Tb4 Mo4 P4 O32\n1.0\n-3.506257 6.133283 9.056512\n3.506257 -6.133283 9.056512\n3.506257 6.133283 -9.056512\nNa Tb Mo P O\n8 4 4 4 32\ndirect\n0.802114 0.334734 0.446444 Na\n0.388290 0.355670 0.053556 Na\n0.197886 0.665266 0.553556 Na\n0.697886 0.144330 0.532620 Na\n0.611710 0.644330 0.946444 Na\n0.888290 0.834734 0.032620 Na\n0.111710 0.165266 0.967380 Na\n0.302114 0.855670 0.467380 Na\n0.821732 0.750000 0.571732 Tb\n0.178268 0.250000 0.428268 Tb\n0.678268 0.250000 0.928268 Tb\n0.321732 0.750000 0.071732 Tb\n0.429869 0.179869 0.250000 Mo\n0.929869 0.679869 0.250000 Mo\n0.570131 0.820131 0.750000 Mo\n0.070131 0.320131 0.750000 Mo\n0.930719 0.250000 0.180719 P\n0.069281 0.750000 0.819281 P\n0.569281 0.750000 0.319281 P\n0.430719 0.250000 0.680719 P\n0.362616 0.196110 0.092057 O\n0.655315 0.931274 0.571506 O\n0.151133 0.584395 0.979713 O\n0.155315 0.583809 0.724041 O\n0.844685 0.416191 0.275959 O\n0.140232 0.916191 0.071506 O\n0.895947 0.303890 0.666506 O\n0.104682 0.171420 0.520287 O\n0.104053 0.696110 0.333494 O\n0.137384 0.229441 0.833494 O\n0.859768 0.083809 0.928494 O\n0.637384 0.803890 0.907943 O\n0.074919 0.330492 0.268652 O\n0.640232 0.568726 0.224041 O\n0.604053 0.270559 0.407943 O\n0.848867 0.415605 0.020287 O\n0.561840 0.806267 0.231348 O\n0.425081 0.693733 0.255573 O\n0.925081 0.669508 0.731348 O\n0.061840 0.830492 0.755573 O\n0.438160 0.193733 0.768652 O\n0.651133 0.671420 0.566738 O\n0.344685 0.068726 0.428494 O\n0.359768 0.431274 0.775959 O\n0.938160 0.169508 0.244427 O\n0.395318 0.915605 0.066738 O\n0.574919 0.306267 0.744427 O\n0.604682 0.084395 0.933262 O\n0.348867 0.328580 0.433262 O\n0.395947 0.729441 0.592057 O\n0.862616 0.770559 0.166506 O\n0.895318 0.828580 0.479713 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "Mo-Na-O-P-Tb",
"density": 3.9204275250759877,
"density_atomic": 0.06674913399678778,
"volume": 779.0363243139968,
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"formula_full": "Na8 Tb4 Mo4 P4 O32",
"formula_reduced": "Na2TbMoPO8",
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"energy": -396.63819961,
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"spacegroup": 73
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{
"id": "mp-563000",
"created_at": "2022-09-04T14:44:00.160435Z",
"structure_string": "Co6 Sn2 C24 Br2 O24\n1.0\n5.249584 -9.092546 0.000000\n5.249584 9.092546 0.000000\n0.000000 0.000000 12.286098\nCo Sn C Br O\n6 2 24 2 24\ndirect\n0.113133 0.403211 0.942371 Co\n0.886867 0.596789 0.442371 Co\n0.403211 0.290077 0.442371 Co\n0.290077 0.886867 0.942371 Co\n0.709923 0.113133 0.442371 Co\n0.596789 0.709923 0.942371 Co\n0.666667 0.333333 0.497171 Sn\n0.333333 0.666667 0.997171 Sn\n0.167977 0.831559 0.055074 C\n0.663582 0.832023 0.055074 C\n0.772726 0.746428 0.901606 C\n0.992421 0.471764 0.971608 C\n0.973702 0.227274 0.901606 C\n0.208300 0.439805 0.816725 C\n0.227274 0.253572 0.401606 C\n0.479343 0.007579 0.971608 C\n0.768495 0.208300 0.316725 C\n0.832023 0.168441 0.555074 C\n0.831559 0.663582 0.555074 C\n0.168441 0.336418 0.055074 C\n0.746428 0.973702 0.401606 C\n0.439805 0.231505 0.316725 C\n0.026298 0.772726 0.401606 C\n0.336418 0.167977 0.555074 C\n0.520657 0.992421 0.471608 C\n0.528236 0.520657 0.971608 C\n0.791700 0.560195 0.316725 C\n0.231505 0.791700 0.816725 C\n0.007579 0.528236 0.471608 C\n0.253572 0.026298 0.901606 C\n0.471764 0.479343 0.471608 C\n0.560195 0.768495 0.816725 C\n0.333333 0.666667 0.206690 Br\n0.666667 0.333333 0.706690 Br\n0.735805 0.547469 0.232919 O\n0.399668 0.904400 0.489269 O\n0.547469 0.811665 0.732919 O\n0.720648 0.913878 0.125993 O\n0.600332 0.095600 0.989269 O\n0.884164 0.110702 0.875415 O\n0.226538 0.115836 0.875415 O\n0.279352 0.086122 0.625993 O\n0.095600 0.495268 0.489269 O\n0.773462 0.884164 0.375415 O\n0.264195 0.452531 0.732919 O\n0.889298 0.773462 0.875415 O\n0.110702 0.226538 0.375415 O\n0.904400 0.504732 0.989269 O\n0.452531 0.188335 0.232919 O\n0.913878 0.193230 0.625993 O\n0.115836 0.889298 0.375415 O\n0.495268 0.399668 0.989269 O\n0.188335 0.735805 0.732919 O\n0.811665 0.264195 0.232919 O\n0.193230 0.279352 0.125993 O\n0.086122 0.806770 0.125993 O\n0.504732 0.600332 0.489269 O\n0.806770 0.720648 0.625993 O\n",
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{
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"structure_string": "Na4 Li4 Se4\n1.0\n4.279939 0.000000 0.000000\n0.000000 7.207313 0.000000\n0.000000 0.000000 7.776819\nNa Li Se\n4 4 4\ndirect\n0.750000 0.485368 0.683412 Na\n0.250000 0.514632 0.316588 Na\n0.750000 0.985368 0.816588 Na\n0.250000 0.014632 0.183412 Na\n0.750000 0.356492 0.071789 Li\n0.250000 0.643508 0.928211 Li\n0.750000 0.856492 0.428211 Li\n0.250000 0.143508 0.571789 Li\n0.750000 0.721235 0.107014 Se\n0.250000 0.278765 0.892986 Se\n0.750000 0.221235 0.392986 Se\n0.250000 0.778765 0.607014 Se\n",
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"formula_full": "Na4 Li4 Se4",
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{
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"structure_string": "Sm1 O1\n1.0\n0.000000 2.483223 2.483223\n2.483223 0.000000 2.483223\n2.483223 2.483223 0.000000\nSm O\n1 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 O\n",
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"spacegroup": 225
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{
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"structure_string": "La4 Cr4 As4 O4\n1.0\n4.233952 0.002612 -0.000429\n0.002612 4.233298 0.001088\n-0.001812 0.004594 17.861916\nLa Cr As O\n4 4 4 4\ndirect\n0.750018 0.749983 0.435593 La\n0.750028 0.749989 0.935450 La\n0.250014 0.250015 0.064428 La\n0.250016 0.249997 0.564568 La\n0.749512 0.249901 0.749966 Cr\n0.250353 0.750132 0.749920 Cr\n0.749886 0.250348 0.249990 Cr\n0.249843 0.749817 0.249996 Cr\n0.750059 0.749862 0.164737 As\n0.750025 0.750025 0.664752 As\n0.250080 0.250028 0.335295 As\n0.249988 0.250020 0.835270 As\n0.750057 0.250016 0.999964 O\n0.750073 0.250014 0.500045 O\n0.250019 0.749931 0.999972 O\n0.250028 0.749922 0.500053 O\n",
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{
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{
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