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{
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{
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"structure_string": "Na8 Fe2 Ni2 P6 O24\n1.0\n7.653712 -4.480675 0.000000\n7.653712 4.480675 0.000000\n5.030613 0.000000 7.304019\nNa Fe Ni P O\n8 2 2 6 24\ndirect\n0.498013 0.498013 0.498013 Na\n0.998013 0.998013 0.998013 Na\n0.744073 0.116607 0.386124 Na\n0.386124 0.744073 0.116607 Na\n0.116607 0.386124 0.744073 Na\n0.886124 0.616607 0.244073 Na\n0.244073 0.886124 0.616607 Na\n0.616607 0.244073 0.886124 Na\n0.649136 0.649136 0.649136 Fe\n0.149136 0.149136 0.149136 Fe\n0.351514 0.351514 0.351514 Ni\n0.851514 0.851514 0.851514 Ni\n0.751754 0.455386 0.045775 P\n0.045775 0.751754 0.455386 P\n0.455386 0.045775 0.751754 P\n0.545775 0.955386 0.251754 P\n0.251754 0.545775 0.955386 P\n0.955386 0.251754 0.545775 P\n0.119736 0.288795 0.518325 O\n0.518325 0.119736 0.288795 O\n0.288795 0.518325 0.119736 O\n0.018325 0.788795 0.619736 O\n0.619736 0.018325 0.788795 O\n0.788795 0.619736 0.018325 O\n0.875872 0.716031 0.484123 O\n0.484123 0.875872 0.716031 O\n0.716031 0.484123 0.875872 O\n0.984123 0.216031 0.375872 O\n0.375872 0.984123 0.216031 O\n0.216031 0.375872 0.984123 O\n0.224119 0.587311 0.430249 O\n0.430249 0.224119 0.587311 O\n0.587311 0.430249 0.224119 O\n0.930249 0.087311 0.724119 O\n0.724119 0.930249 0.087311 O\n0.087311 0.724119 0.930249 O\n0.773844 0.419640 0.563638 O\n0.563638 0.773844 0.419640 O\n0.419640 0.563638 0.773844 O\n0.063638 0.919640 0.273844 O\n0.273844 0.063638 0.919640 O\n0.919640 0.273844 0.063638 O\n",
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"formula_full": "Na8 Fe2 Ni2 P6 O24",
"formula_reduced": "Na4FeNi(PO4)3",
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"updated_at": "2021-11-28T01:37:05.538000Z",
"spacegroup": 161
},
{
"id": "mp-762671",
"created_at": "2022-09-04T14:45:19.833654Z",
"structure_string": "Mn4 C6 O18\n1.0\n7.521889 0.000000 0.000000\n-0.227248 7.583677 0.000000\n-0.455862 -3.746882 6.668010\nMn C O\n4 6 18\ndirect\n0.956456 0.662334 0.326521 Mn\n0.543709 0.668037 0.336345 Mn\n0.456291 0.331963 0.663655 Mn\n0.043544 0.337666 0.673479 Mn\n0.257475 0.936506 0.345255 C\n0.246385 0.404375 0.060886 C\n0.753574 0.349386 0.409367 C\n0.246426 0.650614 0.590633 C\n0.753615 0.595625 0.939114 C\n0.742525 0.063494 0.654745 C\n0.100322 0.848541 0.273522 O\n0.400395 0.852970 0.273901 O\n0.757135 0.640477 0.128506 O\n0.405423 0.422452 0.147659 O\n0.104862 0.419369 0.146025 O\n0.754195 0.495234 0.361783 O\n0.737832 0.875644 0.508912 O\n0.094239 0.718368 0.573956 O\n0.394650 0.721481 0.573150 O\n0.605350 0.278519 0.426850 O\n0.905761 0.281632 0.426044 O\n0.262168 0.124356 0.491088 O\n0.245805 0.504766 0.638217 O\n0.895138 0.580631 0.853975 O\n0.594577 0.577548 0.852341 O\n0.242865 0.359523 0.871494 O\n0.599605 0.147030 0.726099 O\n0.899678 0.151459 0.726478 O\n",
"nsites": 28,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Mn-O",
"density": 2.531211866874977,
"density_atomic": 0.07361308880593995,
"volume": 380.36713924359384,
"volume_molar": 8.180801617869436,
"formula_full": "Mn4 C6 O18",
"formula_reduced": "Mn2(CO3)3",
"formula_anonymous": "A2B3C9",
"energy": -231.87020638,
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"updated_at": "2021-11-28T01:36:55.041000Z",
"spacegroup": 2
},
{
"id": "mp-1200831",
"created_at": "2022-09-04T14:45:19.841386Z",
"structure_string": "Al4 H24 C8 Se4 Cl12\n1.0\n6.606856 0.000000 0.000000\n0.000000 11.011038 0.000000\n0.000000 0.000000 13.427082\nAl H C Se Cl\n4 24 8 4 12\ndirect\n0.437606 0.750000 0.942175 Al\n0.562394 0.250000 0.057825 Al\n0.437606 0.250000 0.557825 Al\n0.562394 0.750000 0.442175 Al\n0.044058 0.878723 0.078836 H\n0.955942 0.378723 0.921164 H\n0.044058 0.121277 0.421164 H\n0.955942 0.621277 0.578836 H\n0.955942 0.121277 0.921164 H\n0.044058 0.621277 0.078836 H\n0.955942 0.878723 0.578836 H\n0.044058 0.378723 0.421164 H\n0.245495 0.968473 0.131914 H\n0.754505 0.468473 0.868086 H\n0.245495 0.031527 0.368086 H\n0.754505 0.531527 0.631914 H\n0.754505 0.031527 0.868086 H\n0.245495 0.531527 0.131914 H\n0.754505 0.968473 0.631914 H\n0.245495 0.468473 0.368086 H\n0.089868 0.875140 0.211860 H\n0.910132 0.375140 0.788140 H\n0.089868 0.124860 0.288140 H\n0.910132 0.624860 0.711860 H\n0.910132 0.124860 0.788140 H\n0.089868 0.624860 0.211860 H\n0.910132 0.875140 0.711860 H\n0.089868 0.375140 0.288140 H\n0.158156 0.884294 0.137805 C\n0.841844 0.384294 0.862195 C\n0.158156 0.115706 0.362195 C\n0.841844 0.615706 0.637805 C\n0.841844 0.115706 0.862195 C\n0.158156 0.615706 0.137805 C\n0.841844 0.884294 0.637805 C\n0.158156 0.384294 0.362195 C\n0.352487 0.750000 0.126846 Se\n0.647513 0.250000 0.873154 Se\n0.352487 0.250000 0.373154 Se\n0.647513 0.750000 0.626846 Se\n0.761924 0.750000 0.934003 Cl\n0.238076 0.250000 0.065997 Cl\n0.761924 0.250000 0.565997 Cl\n0.238076 0.750000 0.434003 Cl\n0.316146 0.586026 0.881879 Cl\n0.683854 0.086026 0.118121 Cl\n0.316146 0.413974 0.618121 Cl\n0.683854 0.913974 0.381879 Cl\n0.683854 0.413974 0.118121 Cl\n0.316146 0.913974 0.881879 Cl\n0.683854 0.586026 0.381879 Cl\n0.316146 0.086026 0.618121 Cl\n",
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],
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"density": 1.6480958003006365,
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"volume": 976.7979597964245,
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"formula_full": "Al4 H24 C8 Se4 Cl12",
"formula_reduced": "AlH6C2SeCl3",
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"updated_at": "2021-11-28T01:37:06.462000Z",
"spacegroup": 57
}
]
}