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{
"id": "mp-778517",
"created_at": "2022-09-04T14:45:20.821858Z",
"structure_string": "Mn3 Sn1 P6 O24\n1.0\n8.623503 0.014995 0.010584\n4.355822 7.442570 0.010584\n4.355822 2.502736 7.009156\nMn Sn P O\n3 1 6 24\ndirect\n0.141535 0.141535 0.141535 Mn\n0.357999 0.357999 0.357999 Mn\n0.641484 0.641484 0.641484 Mn\n0.861830 0.861830 0.861830 Sn\n0.749766 0.456674 0.039198 P\n0.039198 0.749766 0.456674 P\n0.456674 0.039198 0.749766 P\n0.258910 0.529042 0.965139 P\n0.529042 0.965139 0.258910 P\n0.965139 0.258910 0.529042 P\n0.128896 0.307575 0.497251 O\n0.307575 0.497251 0.128896 O\n0.062501 0.918468 0.265315 O\n0.497251 0.128896 0.307575 O\n0.018223 0.790692 0.620074 O\n0.230272 0.582651 0.428111 O\n0.265315 0.062501 0.918468 O\n0.428111 0.230272 0.582651 O\n0.207703 0.367908 0.992782 O\n0.582651 0.428111 0.230272 O\n0.093622 0.720142 0.946475 O\n0.367908 0.992782 0.207703 O\n0.620074 0.018223 0.790692 O\n0.918468 0.265315 0.062501 O\n0.429283 0.546683 0.775632 O\n0.790692 0.620074 0.018223 O\n0.546683 0.775632 0.429283 O\n0.720142 0.946475 0.093622 O\n0.775632 0.429283 0.546683 O\n0.992782 0.207703 0.367908 O\n0.489621 0.869218 0.709327 O\n0.946475 0.093622 0.720142 O\n0.709327 0.489621 0.869218 O\n0.869218 0.709327 0.489621 O\n",
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"elements": [
"Mn",
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],
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"updated_at": "2021-11-28T01:36:55.388000Z",
"spacegroup": 146
},
{
"id": "mp-571470",
"created_at": "2022-09-04T14:45:20.913914Z",
"structure_string": "Na48 Sn24 Se72\n1.0\n12.630123 0.000000 0.000000\n0.000000 14.183434 0.000000\n0.000000 0.000000 24.251028\nNa Sn Se\n48 24 72\ndirect\n0.878775 0.170089 0.831676 Na\n0.573363 0.622490 0.483637 Na\n0.075672 0.907035 0.653874 Na\n0.424328 0.407035 0.653874 Na\n0.936682 0.607197 0.991864 Na\n0.616550 0.114024 0.172617 Na\n0.621225 0.670089 0.668324 Na\n0.073363 0.877510 0.983637 Na\n0.071925 0.400811 0.168664 Na\n0.116550 0.385976 0.827383 Na\n0.573363 0.622490 0.016363 Na\n0.616550 0.114024 0.327383 Na\n0.073363 0.877510 0.516363 Na\n0.928075 0.599189 0.831336 Na\n0.621225 0.670089 0.831676 Na\n0.378775 0.329911 0.331676 Na\n0.936682 0.607197 0.508136 Na\n0.424328 0.407035 0.846126 Na\n0.878775 0.170089 0.668324 Na\n0.563318 0.107197 0.508136 Na\n0.426637 0.377510 0.516363 Na\n0.571925 0.099189 0.831336 Na\n0.428075 0.900811 0.331336 Na\n0.924328 0.092965 0.153874 Na\n0.378775 0.329911 0.168324 Na\n0.121225 0.829911 0.168324 Na\n0.075672 0.907035 0.846126 Na\n0.063318 0.392803 0.008136 Na\n0.063318 0.392803 0.491864 Na\n0.383450 0.885976 0.827383 Na\n0.926637 0.122490 0.016363 Na\n0.883450 0.614024 0.172617 Na\n0.928075 0.599189 0.668664 Na\n0.924328 0.092965 0.346126 Na\n0.383450 0.885976 0.672617 Na\n0.575672 0.592965 0.153874 Na\n0.428075 0.900811 0.168664 Na\n0.575672 0.592965 0.346126 Na\n0.116550 0.385976 0.672617 Na\n0.571925 0.099189 0.668664 Na\n0.121225 0.829911 0.331676 Na\n0.926637 0.122490 0.483637 Na\n0.436682 0.892803 0.008136 Na\n0.071925 0.400811 0.331336 Na\n0.883450 0.614024 0.327383 Na\n0.426637 0.377510 0.983637 Na\n0.563318 0.107197 0.991864 Na\n0.436682 0.892803 0.491864 Na\n0.720216 0.408716 0.582730 Sn\n0.279784 0.591284 0.082730 Sn\n0.779784 0.908716 0.917270 Sn\n0.269170 0.123894 0.916098 Sn\n0.230830 0.623894 0.583902 Sn\n0.273258 0.117924 0.250000 Sn\n0.269170 0.123894 0.583902 Sn\n0.779784 0.908716 0.582730 Sn\n0.720216 0.408716 0.917270 Sn\n0.220216 0.091284 0.417270 Sn\n0.226742 0.617924 0.250000 Sn\n0.230830 0.623894 0.916098 Sn\n0.730830 0.876106 0.083902 Sn\n0.274257 0.181702 0.750000 Sn\n0.725743 0.818298 0.250000 Sn\n0.769170 0.376106 0.416098 Sn\n0.773258 0.382076 0.750000 Sn\n0.730830 0.876106 0.416098 Sn\n0.279784 0.591284 0.417270 Sn\n0.220216 0.091284 0.082730 Sn\n0.225743 0.681702 0.750000 Sn\n0.769170 0.376106 0.083902 Sn\n0.774257 0.318298 0.250000 Sn\n0.726742 0.882076 0.750000 Sn\n0.672643 0.298903 0.667861 Se\n0.585051 0.945050 0.585500 Se\n0.085051 0.554950 0.085500 Se\n0.429787 0.473327 0.087301 Se\n0.440811 0.214018 0.907316 Se\n0.440811 0.214018 0.592684 Se\n0.254323 0.941459 0.250000 Se\n0.770954 0.553104 0.072939 Se\n0.166491 0.200685 0.999537 Se\n0.045606 0.692871 0.250000 Se\n0.229046 0.446896 0.927061 Se\n0.827357 0.798903 0.832139 Se\n0.270954 0.946896 0.927061 Se\n0.587696 0.945372 0.250000 Se\n0.194654 0.857219 0.750000 Se\n0.327357 0.701097 0.332139 Se\n0.270954 0.946896 0.572939 Se\n0.754323 0.558541 0.750000 Se\n0.172643 0.201097 0.332139 Se\n0.245677 0.441459 0.250000 Se\n0.833509 0.799315 0.499537 Se\n0.827357 0.798903 0.667861 Se\n0.805346 0.142781 0.250000 Se\n0.087696 0.554628 0.750000 Se\n0.559189 0.785982 0.092684 Se\n0.305346 0.357219 0.750000 Se\n0.172643 0.201097 0.167861 Se\n0.166491 0.200685 0.500463 Se\n0.729046 0.053104 0.072939 Se\n0.954394 0.307129 0.750000 Se\n0.666491 0.299315 0.499537 Se\n0.859550 0.842032 0.333234 Se\n0.085051 0.554950 0.414500 Se\n0.585051 0.945050 0.914500 Se\n0.672643 0.298903 0.832139 Se\n0.333509 0.700685 0.500463 Se\n0.940811 0.285982 0.407316 Se\n0.059189 0.714018 0.907316 Se\n0.666491 0.299315 0.000463 Se\n0.070213 0.973327 0.412699 Se\n0.833509 0.799315 0.000463 Se\n0.412304 0.054628 0.750000 Se\n0.570213 0.526673 0.587301 Se\n0.414949 0.054950 0.414500 Se\n0.140450 0.157968 0.833234 Se\n0.429787 0.473327 0.412699 Se\n0.859550 0.842032 0.166766 Se\n0.359550 0.657968 0.833234 Se\n0.929787 0.026673 0.587301 Se\n0.770954 0.553104 0.427061 Se\n0.454394 0.192871 0.250000 Se\n0.912304 0.445372 0.250000 Se\n0.929787 0.026673 0.912699 Se\n0.359550 0.657968 0.666766 Se\n0.545606 0.807129 0.750000 Se\n0.940811 0.285982 0.092684 Se\n0.140450 0.157968 0.666766 Se\n0.570213 0.526673 0.912699 Se\n0.640450 0.342032 0.333234 Se\n0.327357 0.701097 0.167861 Se\n0.729046 0.053104 0.427061 Se\n0.414949 0.054950 0.085500 Se\n0.229046 0.446896 0.572939 Se\n0.745677 0.058541 0.750000 Se\n0.059189 0.714018 0.592684 Se\n0.070213 0.973327 0.087301 Se\n0.914949 0.445050 0.914500 Se\n0.333509 0.700685 0.999537 Se\n0.559189 0.785982 0.407316 Se\n0.694654 0.642781 0.250000 Se\n0.914949 0.445050 0.585500 Se\n0.640450 0.342032 0.166766 Se\n",
"nsites": 144,
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"elements": [
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"Sn",
"Se"
],
"chemical_system": "Na-Se-Sn",
"density": 3.6838503173169523,
"density_atomic": 0.03314693425732321,
"volume": 4344.293166967193,
"volume_molar": 18.168017329293487,
"formula_full": "Na48 Sn24 Se72",
"formula_reduced": "Na2SnSe3",
"formula_anonymous": "AB2C3",
"energy": -558.4384449300001,
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"updated_at": "2021-11-28T01:37:09.056000Z",
"spacegroup": 62
},
{
"id": "mp-770719",
"created_at": "2022-09-04T14:45:21.138815Z",
"structure_string": "Rb2 Li4 Ni4 B6 O18\n1.0\n5.004295 0.000000 0.000000\n0.000000 6.370656 0.000000\n0.000000 0.372593 12.901155\nRb Li Ni B O\n2 4 4 6 18\ndirect\n0.790489 0.000000 0.750000 Rb\n0.209511 0.000000 0.250000 Rb\n0.826854 0.503908 0.867490 Li\n0.826854 0.496092 0.632510 Li\n0.173146 0.503908 0.367490 Li\n0.173146 0.496092 0.132510 Li\n0.315584 0.768280 0.565605 Ni\n0.684416 0.768280 0.065605 Ni\n0.315584 0.231720 0.934395 Ni\n0.684416 0.231720 0.434395 Ni\n0.182778 0.806631 0.958894 B\n0.817222 0.806631 0.458894 B\n0.335278 0.500000 0.750000 B\n0.664722 0.500000 0.250000 B\n0.182778 0.193369 0.541106 B\n0.817222 0.193369 0.041106 B\n0.296481 0.957091 0.893305 O\n0.703519 0.957091 0.393305 O\n0.913374 0.758718 0.949820 O\n0.086626 0.758718 0.449820 O\n0.668009 0.700148 0.533464 O\n0.331991 0.700148 0.033464 O\n0.180461 0.596636 0.671204 O\n0.819539 0.596636 0.171204 O\n0.602442 0.500000 0.750000 O\n0.397558 0.500000 0.250000 O\n0.180461 0.403364 0.828796 O\n0.819539 0.403364 0.328796 O\n0.668009 0.299852 0.966536 O\n0.331991 0.299852 0.466536 O\n0.913374 0.241282 0.550180 O\n0.086626 0.241282 0.050180 O\n0.296481 0.042909 0.606695 O\n0.703519 0.042909 0.106695 O\n",
"nsites": 34,
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],
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"density": 3.1746613729938495,
"density_atomic": 0.08266530376414781,
"volume": 411.2971035224805,
"volume_molar": 7.2849677988019685,
"formula_full": "Rb2 Li4 Ni4 B6 O18",
"formula_reduced": "RbLi2Ni2(BO3)3",
"formula_anonymous": "AB2C2D3E9",
"energy": -234.05635301,
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"updated_at": "2021-11-28T01:37:06.809000Z",
"spacegroup": 13
},
{
"id": "mp-562473",
"created_at": "2022-09-04T14:45:21.109168Z",
"structure_string": "Li2 Sn4 P6 O24\n1.0\n7.693491 -4.380868 0.000000\n7.693491 4.380868 0.000000\n5.198914 0.000000 7.166108\nLi Sn P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.142919 0.142919 0.142919 Sn\n0.642919 0.642919 0.642919 Sn\n0.857081 0.857081 0.857081 Sn\n0.357081 0.357081 0.357081 Sn\n0.250000 0.955700 0.544300 P\n0.455700 0.750000 0.044300 P\n0.750000 0.044300 0.455700 P\n0.955700 0.544300 0.250000 P\n0.044300 0.455700 0.750000 P\n0.544300 0.250000 0.955700 P\n0.304072 0.112890 0.509589 O\n0.766555 0.560015 0.413698 O\n0.086302 0.939985 0.733445 O\n0.413698 0.766555 0.560015 O\n0.233445 0.439985 0.586302 O\n0.612890 0.804072 0.009589 O\n0.695928 0.887110 0.490411 O\n0.887110 0.490411 0.695928 O\n0.804072 0.009589 0.612890 O\n0.439985 0.586302 0.233445 O\n0.509589 0.304072 0.112890 O\n0.387110 0.195928 0.990411 O\n0.560015 0.413698 0.766555 O\n0.112890 0.509589 0.304072 O\n0.060015 0.266555 0.913698 O\n0.733445 0.086302 0.939985 O\n0.990411 0.387110 0.195928 O\n0.586302 0.233445 0.439985 O\n0.490411 0.695928 0.887110 O\n0.195928 0.990411 0.387110 O\n0.913698 0.060015 0.266555 O\n0.939985 0.733445 0.086302 O\n0.266555 0.913698 0.060015 O\n0.009589 0.612890 0.804072 O\n",
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"elements": [
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],
"chemical_system": "Li-O-P-Sn",
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"density_atomic": 0.07452560979653072,
"volume": 483.05542347505695,
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"formula_full": "Li2 Sn4 P6 O24",
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"updated_at": "2021-11-28T01:37:03.168000Z",
"spacegroup": 167
},
{
"id": "mp-1219602",
"created_at": "2022-09-04T14:45:00.991998Z",
"structure_string": "Rb4 In1 Sb1 Cl12\n1.0\n7.426778 0.000000 0.000000\n0.000000 7.426778 0.000000\n0.000000 0.000000 10.305708\nRb In Sb Cl\n4 1 1 12\ndirect\n0.500000 0.000000 0.780702 Rb\n0.000000 0.500000 0.219298 Rb\n0.500000 0.000000 0.219298 Rb\n0.000000 0.500000 0.780702 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.751373 Cl\n0.500000 0.500000 0.266024 Cl\n0.729665 0.729665 0.500000 Cl\n0.243096 0.243096 0.000000 Cl\n0.729665 0.270335 0.500000 Cl\n0.243096 0.756904 0.000000 Cl\n0.000000 0.000000 0.248627 Cl\n0.500000 0.500000 0.733976 Cl\n0.270335 0.270335 0.500000 Cl\n0.756904 0.756904 0.000000 Cl\n0.270335 0.729665 0.500000 Cl\n0.756904 0.243096 0.000000 Cl\n",
"nsites": 18,
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"elements": [
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"In",
"Sb",
"Cl"
],
"chemical_system": "Cl-In-Rb-Sb",
"density": 2.932610812495411,
"density_atomic": 0.031666042296317566,
"volume": 568.4322603868061,
"volume_molar": 19.017661580968436,
"formula_full": "Rb4 In1 Sb1 Cl12",
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"updated_at": "2021-11-28T01:36:51.997000Z",
"spacegroup": 123
},
{
"id": "mp-1519609",
"created_at": "2022-09-04T14:45:00.091791Z",
"structure_string": "Na1 Sr1 Ce1 Sb1 O6\n1.0\n-0.000000 -4.209981 -4.209981\n4.209981 0.000000 -4.209981\n4.209981 -4.209981 -0.000000\nNa Sr Ce Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Sb\n0.737485 0.262515 0.262515 O\n0.262515 0.737485 0.737485 O\n0.737485 0.262515 0.737485 O\n0.262515 0.737485 0.262515 O\n0.737485 0.737485 0.262515 O\n0.262515 0.262515 0.737485 O\n",
"nsites": 10,
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],
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"volume": 149.23490146171883,
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"formula_full": "Na1 Sr1 Ce1 Sb1 O6",
"formula_reduced": "NaSrCeSbO6",
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},
{
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