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{
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{
"id": "mp-1516562",
"created_at": "2022-09-04T14:41:01.453857Z",
"structure_string": "Ba4 Sr4 Y4 Bi4 O24\n1.0\n8.627162 0.000000 0.000000\n0.000000 8.631383 0.000000\n0.000000 0.000000 8.622308\nBa Sr Y Bi O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.249589 0.252502 0.248179 Y\n0.750411 0.747498 0.248179 Y\n0.750411 0.252502 0.751821 Y\n0.249589 0.747498 0.751821 Y\n0.750435 0.746679 0.752236 Bi\n0.249565 0.253321 0.752236 Bi\n0.249565 0.746679 0.247764 Bi\n0.750435 0.253321 0.247764 Bi\n0.993920 0.218777 0.274179 O\n0.006080 0.781223 0.274179 O\n0.006080 0.218777 0.725821 O\n0.993920 0.781223 0.725821 O\n0.284037 0.992085 0.210722 O\n0.284037 0.007915 0.789278 O\n0.715963 0.007915 0.210722 O\n0.715963 0.992085 0.789278 O\n0.212358 0.289212 0.994242 O\n0.787642 0.289212 0.005758 O\n0.212358 0.710788 0.005758 O\n0.787642 0.710788 0.994242 O\n0.506890 0.289822 0.213778 O\n0.493110 0.710178 0.213778 O\n0.493110 0.289822 0.786222 O\n0.506890 0.710178 0.786222 O\n0.214551 0.505853 0.288444 O\n0.214551 0.494147 0.711556 O\n0.785449 0.494147 0.288444 O\n0.785449 0.505853 0.711556 O\n0.279756 0.224374 0.507271 O\n0.720244 0.224374 0.492729 O\n0.279756 0.775626 0.492729 O\n0.720244 0.775626 0.507271 O\n",
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"spacegroup": 16
},
{
"id": "mp-772613",
"created_at": "2022-09-04T14:41:01.306667Z",
"structure_string": "Li4 Cr6 Ni2 O16\n1.0\n2.913990 -5.047179 0.000000\n2.913990 5.047179 0.000000\n0.000000 0.000000 9.636095\nLi Cr Ni O\n4 6 2 16\ndirect\n0.333333 0.666667 0.893587 Li\n0.000000 0.000000 0.997886 Li\n0.000000 0.000000 0.497886 Li\n0.666667 0.333333 0.393587 Li\n0.168615 0.831385 0.213816 Cr\n0.168615 0.337229 0.213816 Cr\n0.662771 0.831385 0.213816 Cr\n0.337229 0.168615 0.713816 Cr\n0.831385 0.662771 0.713816 Cr\n0.831385 0.168615 0.713816 Cr\n0.333333 0.666667 0.490007 Ni\n0.666667 0.333333 0.990007 Ni\n0.159671 0.840329 0.610273 O\n0.038254 0.519127 0.327431 O\n0.333333 0.666667 0.102643 O\n0.000000 0.000000 0.315334 O\n0.000000 0.000000 0.815334 O\n0.159671 0.319341 0.610273 O\n0.480873 0.961746 0.327431 O\n0.480873 0.519127 0.327431 O\n0.319341 0.159671 0.110273 O\n0.680659 0.840329 0.610273 O\n0.519127 0.480873 0.827431 O\n0.519127 0.038254 0.827431 O\n0.666667 0.333333 0.602643 O\n0.840329 0.680659 0.110273 O\n0.961746 0.480873 0.827431 O\n0.840329 0.159671 0.110273 O\n",
"nsites": 28,
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"elements": [
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"Cr",
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"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.177750898623537,
"density_atomic": 0.0987848166813129,
"volume": 283.4443686860306,
"volume_molar": 6.096221020916474,
"formula_full": "Li4 Cr6 Ni2 O16",
"formula_reduced": "Li2Cr3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -212.27651508,
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"updated_at": "2021-11-28T01:35:12.274000Z",
"spacegroup": 186
},
{
"id": "mp-1210843",
"created_at": "2022-09-04T14:40:38.906473Z",
"structure_string": "Mn4 H16 N4 F12\n1.0\n6.017286 0.000000 0.000000\n0.000000 6.038835 0.000000\n0.000000 0.000000 8.720596\nMn H N F\n4 16 4 12\ndirect\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.071345 0.422573 0.653091 H\n0.928655 0.577427 0.346909 H\n0.428655 0.922573 0.346909 H\n0.928655 0.577427 0.153091 H\n0.571345 0.077427 0.653091 H\n0.071345 0.422573 0.846909 H\n0.571345 0.077427 0.846909 H\n0.428655 0.922573 0.153091 H\n0.331856 0.020948 0.750000 H\n0.668144 0.979052 0.250000 H\n0.168144 0.520948 0.250000 H\n0.831856 0.479052 0.750000 H\n0.035785 0.665414 0.750000 H\n0.964215 0.334586 0.250000 H\n0.464215 0.165414 0.250000 H\n0.535785 0.834586 0.750000 H\n0.502626 0.003198 0.750000 N\n0.497374 0.996802 0.250000 N\n0.997374 0.503198 0.250000 N\n0.002626 0.496802 0.750000 N\n0.524116 0.525224 0.750000 F\n0.475884 0.474776 0.250000 F\n0.975884 0.025224 0.250000 F\n0.024116 0.974776 0.750000 F\n0.224348 0.276331 0.512698 F\n0.775652 0.723669 0.487302 F\n0.275652 0.776331 0.487302 F\n0.775652 0.723669 0.012698 F\n0.724348 0.223669 0.512698 F\n0.224348 0.276331 0.987302 F\n0.724348 0.223669 0.987302 F\n0.275652 0.776331 0.012698 F\n",
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"elements": [
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"N",
"F"
],
"chemical_system": "F-H-Mn-N",
"density": 2.724318956369483,
"density_atomic": 0.1136063262525943,
"volume": 316.8837615605751,
"volume_molar": 5.300885046322391,
"formula_full": "Mn4 H16 N4 F12",
"formula_reduced": "MnH4NF3",
"formula_anonymous": "ABC3D4",
"energy": -207.97679327,
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"updated_at": "2021-11-28T01:35:05.365000Z",
"spacegroup": 62
},
{
"id": "mp-581532",
"created_at": "2022-09-04T14:41:57.517654Z",
"structure_string": "Cs12 Fe16 P20 O80\n1.0\n9.991548 0.000000 0.000000\n0.000000 14.178326 0.000000\n0.000000 0.000000 14.459486\nCs Fe P O\n12 16 20 80\ndirect\n0.188739 0.609530 0.626830 Cs\n0.311261 0.890470 0.626830 Cs\n0.688739 0.390470 0.873170 Cs\n0.811261 0.109530 0.873170 Cs\n0.811261 0.390470 0.373170 Cs\n0.688739 0.109530 0.373170 Cs\n0.311261 0.609530 0.126830 Cs\n0.188739 0.890470 0.126830 Cs\n0.250000 0.250000 0.763846 Cs\n0.750000 0.750000 0.736154 Cs\n0.750000 0.750000 0.236154 Cs\n0.250000 0.250000 0.263846 Cs\n0.124827 0.954956 0.850276 Fe\n0.375173 0.545044 0.850276 Fe\n0.624827 0.045044 0.649724 Fe\n0.875173 0.454956 0.649724 Fe\n0.875173 0.045044 0.149724 Fe\n0.624827 0.454956 0.149724 Fe\n0.375173 0.954956 0.350276 Fe\n0.124827 0.545044 0.350276 Fe\n0.462164 0.161997 0.009161 Fe\n0.037836 0.338003 0.009161 Fe\n0.962164 0.838003 0.490839 Fe\n0.537836 0.661997 0.490839 Fe\n0.537836 0.838003 0.990839 Fe\n0.962164 0.661997 0.990839 Fe\n0.037836 0.161997 0.509161 Fe\n0.462164 0.338003 0.509161 Fe\n0.360829 0.121619 0.521953 P\n0.139171 0.378381 0.521953 P\n0.860829 0.878381 0.978047 P\n0.639171 0.621619 0.978047 P\n0.639171 0.878381 0.478047 P\n0.860829 0.621619 0.478047 P\n0.139171 0.121619 0.021953 P\n0.360829 0.378381 0.021953 P\n0.443131 0.015420 0.842711 P\n0.056869 0.484580 0.842711 P\n0.943131 0.984580 0.657289 P\n0.556869 0.515420 0.657289 P\n0.556869 0.984580 0.157289 P\n0.943131 0.515420 0.157289 P\n0.056869 0.015420 0.342711 P\n0.443131 0.484580 0.342711 P\n0.250000 0.750000 0.902630 P\n0.750000 0.250000 0.597370 P\n0.750000 0.250000 0.097370 P\n0.250000 0.750000 0.402630 P\n0.371305 0.033861 0.458026 O\n0.128695 0.466139 0.458026 O\n0.871305 0.966139 0.041974 O\n0.628695 0.533861 0.041974 O\n0.628695 0.966139 0.541974 O\n0.871305 0.533861 0.541974 O\n0.128695 0.033861 0.958026 O\n0.371305 0.466139 0.958026 O\n0.215337 0.130743 0.558650 O\n0.284663 0.369257 0.558650 O\n0.715337 0.869257 0.941350 O\n0.784663 0.630743 0.941350 O\n0.784663 0.869257 0.441350 O\n0.715337 0.630743 0.441350 O\n0.284663 0.130743 0.058650 O\n0.215337 0.369257 0.058650 O\n0.401103 0.209986 0.465606 O\n0.098897 0.290014 0.465606 O\n0.901103 0.790014 0.034394 O\n0.598897 0.709986 0.034394 O\n0.598897 0.790014 0.534394 O\n0.901103 0.709986 0.534394 O\n0.098897 0.209986 0.965606 O\n0.401103 0.290014 0.965606 O\n0.452395 0.105630 0.606917 O\n0.047605 0.394370 0.606917 O\n0.952395 0.894370 0.893083 O\n0.547605 0.605630 0.893083 O\n0.547605 0.894370 0.393083 O\n0.952395 0.605630 0.393083 O\n0.047605 0.105630 0.106917 O\n0.452395 0.394370 0.106917 O\n0.462113 0.939431 0.916202 O\n0.037887 0.560569 0.916202 O\n0.962113 0.060569 0.583798 O\n0.537887 0.439431 0.583798 O\n0.537887 0.060569 0.083798 O\n0.962113 0.439431 0.083798 O\n0.037887 0.939431 0.416202 O\n0.462113 0.560569 0.416202 O\n0.480753 0.114233 0.884287 O\n0.019247 0.385767 0.884287 O\n0.980753 0.885767 0.615713 O\n0.519247 0.614233 0.615713 O\n0.519247 0.885767 0.115713 O\n0.980753 0.614233 0.115713 O\n0.019247 0.114233 0.384287 O\n0.480753 0.385767 0.384287 O\n0.539630 0.996785 0.760105 O\n0.960370 0.503215 0.760105 O\n0.039630 0.003215 0.739895 O\n0.460370 0.496785 0.739895 O\n0.460370 0.003215 0.239895 O\n0.039630 0.496785 0.239895 O\n0.960370 0.996785 0.260105 O\n0.539630 0.503215 0.260105 O\n0.297609 0.017671 0.806851 O\n0.202391 0.482329 0.806851 O\n0.797609 0.982329 0.693149 O\n0.702391 0.517671 0.693149 O\n0.702391 0.982329 0.193149 O\n0.797609 0.517671 0.193149 O\n0.202391 0.017671 0.306851 O\n0.297609 0.482329 0.306851 O\n0.212121 0.833057 0.837786 O\n0.287879 0.666943 0.837786 O\n0.712121 0.166943 0.662214 O\n0.787879 0.333057 0.662214 O\n0.787879 0.166943 0.162214 O\n0.712121 0.333057 0.162214 O\n0.287879 0.833057 0.337786 O\n0.212121 0.666943 0.337786 O\n0.133485 0.726509 0.968557 O\n0.366515 0.773491 0.968557 O\n0.633485 0.273491 0.531443 O\n0.866515 0.226509 0.531443 O\n0.866515 0.273491 0.031443 O\n0.633485 0.226509 0.031443 O\n0.366515 0.726509 0.468557 O\n0.133485 0.773491 0.468557 O\n",
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"formula_full": "Cs12 Fe16 P20 O80",
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"spacegroup": 56
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{
"id": "mp-1080263",
"created_at": "2022-09-04T14:41:01.455163Z",
"structure_string": "Ce2 Se4\n1.0\n2.057548 -3.563778 0.000000\n2.057548 3.563778 0.000000\n0.000000 0.000000 12.983753\nCe Se\n2 4\ndirect\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.333333 0.666667 0.878978 Se\n0.666667 0.333333 0.121022 Se\n0.666667 0.333333 0.378978 Se\n0.333333 0.666667 0.621022 Se\n",
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"formula_full": "Ce2 Se4",
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"updated_at": "2021-11-28T01:35:10.029000Z",
"spacegroup": 194
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{
"id": "mp-1179586",
"created_at": "2022-09-04T14:41:01.976658Z",
"structure_string": "U2 Zn17\n1.0\n16.135115 9.261185 0.000000\n-16.135115 9.261185 0.000000\n0.000000 3.917777 12.065003\nU Zn\n2 17\ndirect\n0.655108 0.655108 0.353322 U\n0.344892 0.344892 0.646678 U\n0.198082 0.198082 0.094300 Zn\n0.801918 0.801918 0.905700 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.296868 0.703132 0.000000 Zn\n0.703132 0.296868 0.000000 Zn\n0.998747 0.298418 0.413068 Zn\n0.001253 0.701582 0.586932 Zn\n0.701582 0.001253 0.586932 Zn\n0.298418 0.998747 0.413068 Zn\n0.794598 0.794598 0.134238 Zn\n0.286544 0.804504 0.160552 Zn\n0.804504 0.286544 0.160552 Zn\n0.205402 0.205402 0.865762 Zn\n0.713456 0.195496 0.839448 Zn\n0.195496 0.713456 0.839448 Zn\n",
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{
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