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{
"id": "mp-759953",
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"structure_string": "Na6 Ni10 O16\n1.0\n3.005042 5.112815 0.000000\n-3.005042 5.112815 0.000000\n0.000000 1.940363 10.067453\nNa Ni O\n6 10 16\ndirect\n0.872552 0.379229 0.247746 Na\n0.627233 0.627233 0.748920 Na\n0.372767 0.372767 0.251080 Na\n0.379229 0.872552 0.247746 Na\n0.127448 0.620771 0.752254 Na\n0.620771 0.127448 0.752254 Na\n0.248918 0.248918 0.003749 Ni\n0.751367 0.248633 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.751082 0.751082 0.996251 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.248633 0.751367 0.000000 Ni\n0.876010 0.876010 0.249577 Ni\n0.123990 0.123990 0.750423 Ni\n0.000000 0.000000 0.500000 Ni\n0.837190 0.314613 0.606293 O\n0.936857 0.407990 0.892247 O\n0.563644 0.563644 0.098218 O\n0.303602 0.303602 0.606525 O\n0.436356 0.436356 0.901782 O\n0.696398 0.696398 0.393475 O\n0.063143 0.592010 0.107753 O\n0.314613 0.837190 0.606293 O\n0.162810 0.685387 0.393707 O\n0.407990 0.936857 0.892247 O\n0.052573 0.052573 0.110032 O\n0.172894 0.172894 0.398249 O\n0.827106 0.827106 0.601751 O\n0.947427 0.947427 0.889968 O\n0.685387 0.162810 0.393707 O\n0.592010 0.063143 0.107753 O\n",
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{
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"structure_string": "Mn12 Zn4 O28\n1.0\n5.552359 0.000000 0.000000\n0.000000 9.344387 0.000000\n0.000000 0.000000 10.447421\nMn Zn O\n12 4 28\ndirect\n0.727332 0.706343 0.977219 Mn\n0.227332 0.793657 0.022781 Mn\n0.272668 0.293657 0.477219 Mn\n0.772668 0.206343 0.522781 Mn\n0.727484 0.760153 0.250000 Mn\n0.227484 0.739847 0.750000 Mn\n0.272516 0.239847 0.750000 Mn\n0.772516 0.260153 0.250000 Mn\n0.227332 0.793657 0.477219 Mn\n0.727332 0.706343 0.522781 Mn\n0.772668 0.206343 0.977219 Mn\n0.272668 0.293657 0.022781 Mn\n0.382467 0.009689 0.250000 Zn\n0.882467 0.490311 0.750000 Zn\n0.617533 0.990311 0.750000 Zn\n0.117533 0.509689 0.250000 Zn\n0.040194 0.289527 0.881031 O\n0.540194 0.210473 0.118969 O\n0.959806 0.710473 0.381031 O\n0.459806 0.789527 0.618969 O\n0.959806 0.710473 0.118969 O\n0.459806 0.789527 0.881031 O\n0.040194 0.289527 0.618969 O\n0.540194 0.210473 0.381031 O\n0.501012 0.277088 0.884257 O\n0.001012 0.222912 0.115743 O\n0.498988 0.722912 0.384257 O\n0.998988 0.777088 0.615743 O\n0.498988 0.722912 0.115743 O\n0.998988 0.777088 0.884257 O\n0.501012 0.277088 0.615743 O\n0.001012 0.222912 0.384257 O\n0.780883 0.447164 0.250000 O\n0.280883 0.052836 0.750000 O\n0.219117 0.552836 0.750000 O\n0.719117 0.947164 0.250000 O\n0.772396 0.033418 0.587902 O\n0.272396 0.466582 0.412098 O\n0.227604 0.966582 0.087902 O\n0.727604 0.533418 0.912098 O\n0.227604 0.966582 0.412098 O\n0.727604 0.533418 0.587902 O\n0.772396 0.033418 0.912098 O\n0.272396 0.466582 0.087902 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Zn",
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],
"chemical_system": "Mn-O-Zn",
"density": 4.1934905937378595,
"density_atomic": 0.081173678200909,
"volume": 542.0476313897931,
"volume_molar": 7.418834397395292,
"formula_full": "Mn12 Zn4 O28",
"formula_reduced": "Mn3ZnO7",
"formula_anonymous": "AB3C7",
"energy": -319.65239642,
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"spacegroup": 62
},
{
"id": "mp-1186393",
"created_at": "2022-09-04T14:39:58.494482Z",
"structure_string": "Np1 Sc3\n1.0\n-2.252436 2.252436 4.781832\n2.252436 -2.252436 4.781832\n2.252436 2.252436 -4.781832\nNp Sc\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 Sc\n0.250000 0.750000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.36324100154623,
"density_atomic": 0.04121931461605205,
"volume": 97.04188527293655,
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"formula_full": "Np1 Sc3",
"formula_reduced": "NpSc3",
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"energy": -30.59443514,
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"updated_at": "2021-11-28T01:34:53.090000Z",
"spacegroup": 139
},
{
"id": "mp-542728",
"created_at": "2022-09-04T14:39:58.833981Z",
"structure_string": "Co21 B6 Mo2\n1.0\n0.000000 5.226290 5.226290\n5.226290 0.000000 5.226290\n5.226290 5.226290 0.000000\nCo B Mo\n21 6 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.617995 0.617995 0.146014 Co\n0.617995 0.146014 0.617995 Co\n0.146014 0.617995 0.617995 Co\n0.617995 0.617995 0.617995 Co\n0.382005 0.382005 0.853986 Co\n0.382005 0.853986 0.382005 Co\n0.853986 0.382005 0.382005 Co\n0.382005 0.382005 0.382005 Co\n0.000000 0.000000 0.338576 Co\n0.661424 0.000000 0.338576 Co\n0.000000 0.661424 0.338576 Co\n0.661424 0.338576 0.000000 Co\n0.000000 0.338576 0.000000 Co\n0.000000 0.338576 0.661424 Co\n0.338576 0.661424 0.000000 Co\n0.338576 0.000000 0.661424 Co\n0.338576 0.000000 0.000000 Co\n0.000000 0.000000 0.661424 Co\n0.000000 0.661424 0.000000 Co\n0.661424 0.000000 0.000000 Co\n0.725381 0.725381 0.274619 B\n0.274619 0.725381 0.274619 B\n0.725381 0.274619 0.274619 B\n0.274619 0.274619 0.725381 B\n0.725381 0.274619 0.725381 B\n0.274619 0.725381 0.725381 B\n0.750000 0.750000 0.750000 Mo\n0.250000 0.250000 0.250000 Mo\n",
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"elements": [
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"B",
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],
"chemical_system": "B-Co-Mo",
"density": 8.691383424805787,
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"volume": 285.50289026132833,
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"formula_full": "Co21 B6 Mo2",
"formula_reduced": "Co21(B3Mo)2",
"formula_anonymous": "A2B6C21",
"energy": -217.20022615,
"energy_per_atom": -7.489662970689655,
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"updated_at": "2021-11-28T01:34:44.815000Z",
"spacegroup": 225
},
{
"id": "mp-1177371",
"created_at": "2022-09-04T14:39:59.004427Z",
"structure_string": "Li4 V3 Cr1 O8\n1.0\n5.163581 -2.995890 0.000000\n5.163581 2.995890 0.000000\n3.425376 0.000000 4.889246\nLi V Cr O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Cr\n0.742350 0.742350 0.742350 O\n0.240840 0.240840 0.745352 O\n0.240840 0.745352 0.240840 O\n0.257650 0.257650 0.257650 O\n0.745352 0.240840 0.240840 O\n0.759160 0.759160 0.254648 O\n0.759160 0.254648 0.759160 O\n0.254648 0.759160 0.759160 O\n",
"nsites": 16,
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"elements": [
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"V",
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"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.9582365866660476,
"density_atomic": 0.10577212764341189,
"volume": 151.2685842336516,
"volume_molar": 5.6935044176310425,
"formula_full": "Li4 V3 Cr1 O8",
"formula_reduced": "Li4V3CrO8",
"formula_anonymous": "AB3C4D8",
"energy": -123.31454346,
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"updated_at": "2021-11-28T01:34:41.993000Z",
"spacegroup": 166
},
{
"id": "mp-1186856",
"created_at": "2022-09-04T14:39:58.844191Z",
"structure_string": "Pu3 Np1\n1.0\n-2.260818 2.260818 4.471573\n2.260818 -2.260818 4.471573\n2.260818 2.260818 -4.471573\nPu Np\n3 1\ndirect\n0.750000 0.250000 0.500000 Pu\n0.250000 0.750000 0.500000 Pu\n0.500000 0.500000 0.000000 Pu\n0.000000 0.000000 0.000000 Np\n",
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"elements": [
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"density": 17.600351996589612,
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"volume": 91.42216904793636,
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"formula_full": "Pu3 Np1",
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"updated_at": "2021-11-28T01:34:53.909000Z",
"spacegroup": 139
},
{
"id": "mp-1177747",
"created_at": "2022-09-04T14:39:58.849770Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-5.006190 0.000000 0.000000\n-0.003019 -8.694570 0.000000\n1.590674 2.852937 19.153429\nLi Mn Cr O\n32 13 3 48\ndirect\n0.992395 0.168273 0.249739 Li\n0.872711 0.374302 0.375164 Li\n0.751719 0.248361 0.000115 Li\n0.742123 0.920494 0.000018 Li\n0.990701 0.169225 0.750460 Li\n0.756535 0.580236 0.500047 Li\n0.877943 0.375500 0.874779 Li\n0.749173 0.251025 0.499790 Li\n0.743854 0.919240 0.500178 Li\n0.624913 0.124928 0.124942 Li\n0.756508 0.580759 0.999833 Li\n0.509272 0.330725 0.249444 Li\n0.627386 0.124295 0.624746 Li\n0.500011 0.999776 0.249892 Li\n0.489837 0.669050 0.249770 Li\n0.507764 0.333934 0.749963 Li\n0.374710 0.873868 0.374792 Li\n0.498412 0.998888 0.749779 Li\n0.250113 0.749917 0.000039 Li\n0.490639 0.667220 0.749303 Li\n0.241221 0.420005 0.000732 Li\n0.375990 0.875439 0.875273 Li\n0.255281 0.078999 0.499490 Li\n0.252555 0.750882 0.500235 Li\n0.124812 0.625183 0.125044 Li\n0.242006 0.420152 0.500383 Li\n0.009031 0.830523 0.250424 Li\n0.258325 0.080289 0.999735 Li\n0.125499 0.624301 0.625272 Li\n0.998736 0.501847 0.249787 Li\n0.008344 0.832084 0.750380 Li\n0.003123 0.499373 0.750240 Li\n0.872985 0.709830 0.374499 Mn\n0.875667 0.041467 0.374972 Mn\n0.873556 0.708569 0.875077 Mn\n0.876953 0.040362 0.875694 Mn\n0.625509 0.791469 0.124846 Mn\n0.624578 0.458526 0.124836 Mn\n0.624925 0.791495 0.625181 Mn\n0.626571 0.460190 0.625770 Mn\n0.376287 0.207184 0.375592 Mn\n0.373271 0.542471 0.874284 Mn\n0.124690 0.958370 0.124921 Mn\n0.125498 0.291335 0.124907 Mn\n0.122758 0.956933 0.624522 Mn\n0.370618 0.539328 0.375038 Cr\n0.379716 0.210248 0.874805 Cr\n0.131412 0.289453 0.625073 Cr\n0.964545 0.106418 0.069327 O\n0.928417 0.785267 0.069037 O\n0.928045 0.427345 0.068131 O\n0.961975 0.102022 0.568528 O\n0.821875 0.964550 0.180808 O\n0.822107 0.322733 0.181731 O\n0.928425 0.784033 0.569286 O\n0.927776 0.426543 0.568350 O\n0.785208 0.643455 0.180495 O\n0.712478 0.857578 0.319220 O\n0.820713 0.964963 0.680949 O\n0.821845 0.323453 0.681718 O\n0.677030 0.536521 0.319199 O\n0.678348 0.177664 0.318278 O\n0.787648 0.644633 0.680895 O\n0.714451 0.856526 0.819428 O\n0.463914 0.606284 0.069050 O\n0.572741 0.714263 0.431027 O\n0.571726 0.071423 0.431679 O\n0.677996 0.535166 0.819425 O\n0.674591 0.176034 0.818197 O\n0.427995 0.927450 0.068287 O\n0.428174 0.285198 0.069053 O\n0.537766 0.389833 0.431489 O\n0.464177 0.607070 0.569345 O\n0.571500 0.714527 0.930841 O\n0.577242 0.070255 0.932606 O\n0.322221 0.822557 0.181555 O\n0.321896 0.464574 0.180804 O\n0.427786 0.927828 0.568514 O\n0.424567 0.287172 0.569507 O\n0.531206 0.392349 0.930612 O\n0.285971 0.143630 0.180776 O\n0.217986 0.356937 0.319500 O\n0.322209 0.822247 0.681828 O\n0.327198 0.467983 0.681610 O\n0.173048 0.679749 0.317492 O\n0.177839 0.035029 0.319113 O\n0.281339 0.144015 0.680695 O\n0.211372 0.360153 0.818079 O\n0.076037 0.574796 0.431571 O\n0.071733 0.215004 0.430824 O\n0.177875 0.678809 0.818393 O\n0.177832 0.036329 0.819021 O\n0.036218 0.893918 0.430548 O\n0.071328 0.572261 0.931719 O\n0.071585 0.214246 0.930789 O\n0.037414 0.892883 0.930862 O\n",
"nsites": 96,
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"volume": 833.6849717352776,
"volume_molar": 5.229758593006732,
"formula_full": "Li32 Mn13 Cr3 O48",
"formula_reduced": "Li32Mn13Cr3O48",
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"energy": -657.80374398,
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"updated_at": "2021-11-28T01:34:42.761000Z",
"spacegroup": 1
},
{
"id": "mp-1228555",
"created_at": "2022-09-04T14:39:58.853194Z",
"structure_string": "Ba2 Ca1 Er3 Ni2 O10\n1.0\n1.873058 -2.899278 5.642507\n-1.873058 2.899278 5.642507\n-3.746144 -5.798574 0.000000\nBa Ca Er Ni O\n2 1 3 2 10\ndirect\n0.000826 0.999725 0.502500 Ba\n0.499725 0.500826 0.997500 Ba\n0.043377 0.543377 0.750000 Ca\n0.545436 0.045436 0.250000 Er\n0.456448 0.956448 0.750000 Er\n0.956068 0.456068 0.250000 Er\n0.997768 0.998417 0.999435 Ni\n0.498417 0.497768 0.500565 Ni\n0.722563 0.983814 0.888556 O\n0.242990 0.465611 0.369864 O\n0.756858 0.528932 0.612250 O\n0.267185 0.029402 0.121071 O\n0.028932 0.256858 0.887750 O\n0.529402 0.767185 0.378929 O\n0.483814 0.222563 0.611444 O\n0.965611 0.742990 0.130136 O\n0.253305 0.753305 0.750000 O\n0.751276 0.251276 0.250000 O\n",
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"density": 7.409982696245586,
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"volume_molar": 8.20132219274214,
"formula_full": "Ba2 Ca1 Er3 Ni2 O10",
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"energy": -134.30818335,
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{
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}