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{
"id": "mp-1184884",
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{
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{
"id": "mp-1101477",
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"structure_string": "Na4 Ni12 O20\n1.0\n2.911058 0.000000 0.000000\n0.000000 8.459919 0.000000\n0.000000 0.000000 15.244682\nNa Ni O\n4 12 20\ndirect\n0.750000 0.045024 0.635959 Na\n0.250000 0.454976 0.135959 Na\n0.750000 0.545024 0.864041 Na\n0.250000 0.954976 0.364041 Na\n0.750000 0.099115 0.147833 Ni\n0.250000 0.164121 0.986308 Ni\n0.750000 0.193642 0.818048 Ni\n0.250000 0.306358 0.318048 Ni\n0.750000 0.335879 0.486308 Ni\n0.250000 0.400885 0.647833 Ni\n0.750000 0.599115 0.352167 Ni\n0.250000 0.664121 0.513692 Ni\n0.750000 0.693642 0.681952 Ni\n0.250000 0.806358 0.181952 Ni\n0.750000 0.835879 0.013692 Ni\n0.250000 0.900885 0.852167 Ni\n0.750000 0.021724 0.918915 O\n0.250000 0.070571 0.770890 O\n0.250000 0.194059 0.207170 O\n0.750000 0.256639 0.057825 O\n0.750000 0.199578 0.377388 O\n0.250000 0.300422 0.877388 O\n0.250000 0.243361 0.557825 O\n0.750000 0.305941 0.707170 O\n0.750000 0.429429 0.270890 O\n0.250000 0.478276 0.418915 O\n0.750000 0.521724 0.581085 O\n0.250000 0.570571 0.729110 O\n0.250000 0.694059 0.292830 O\n0.750000 0.756639 0.442175 O\n0.750000 0.699578 0.122612 O\n0.250000 0.800422 0.622612 O\n0.250000 0.743361 0.942175 O\n0.750000 0.805941 0.792830 O\n0.750000 0.929429 0.229110 O\n0.250000 0.978276 0.081085 O\n",
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"elements": [
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"formula_full": "Na4 Ni12 O20",
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"updated_at": "2021-11-28T01:38:16.103000Z",
"spacegroup": 62
},
{
"id": "mp-1096199",
"created_at": "2022-09-04T14:47:32.808151Z",
"structure_string": "Y2 Pb1 Au1\n1.0\n-5.736180 6.596183 9.280432\n5.736180 -6.596183 9.280432\n5.736180 6.596183 -9.280432\nY Pb Au\n2 1 1\ndirect\n0.000000 0.250930 0.250930 Y\n0.000000 0.749070 0.749070 Y\n0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Au\n",
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},
{
"id": "mp-685613",
"created_at": "2022-09-04T14:47:32.921477Z",
"structure_string": "Ba8 P4 Pd8\n1.0\n6.883524 0.000000 0.000000\n0.000000 7.846143 0.000000\n0.000000 0.000000 9.789546\nBa P Pd\n8 4 8\ndirect\n0.994981 0.239635 0.558844 Ba\n0.494981 0.260365 0.441156 Ba\n0.505019 0.739635 0.558844 Ba\n0.005019 0.760365 0.441156 Ba\n0.005019 0.760365 0.058844 Ba\n0.505019 0.739635 0.941156 Ba\n0.494981 0.260365 0.058844 Ba\n0.994981 0.239635 0.941156 Ba\n0.842350 0.911445 0.750000 P\n0.657650 0.411445 0.750000 P\n0.342350 0.588555 0.250000 P\n0.157650 0.088555 0.250000 P\n0.195172 0.954150 0.750000 Pd\n0.304828 0.454150 0.750000 Pd\n0.062380 0.394718 0.250000 Pd\n0.695172 0.545850 0.250000 Pd\n0.437620 0.894718 0.250000 Pd\n0.804828 0.045850 0.250000 Pd\n0.562380 0.105282 0.750000 Pd\n0.937620 0.605282 0.750000 Pd\n",
"nsites": 20,
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"elements": [
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"P",
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"chemical_system": "Ba-P-Pd",
"density": 6.513302439189949,
"density_atomic": 0.03782686889103839,
"volume": 528.7247024756581,
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"formula_full": "Ba8 P4 Pd8",
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"spacegroup": 62
},
{
"id": "mp-1183056",
"created_at": "2022-09-04T14:47:34.130551Z",
"structure_string": "Ac3 Cl1\n1.0\n5.460296 0.000000 0.000000\n0.000000 5.460296 0.000000\n0.000000 0.000000 5.460296\nAc Cl\n3 1\ndirect\n0.000000 0.500000 0.500000 Ac\n0.500000 0.000000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
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"chemical_system": "Ac-Cl",
"density": 7.307826775366824,
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"volume": 162.79781013597596,
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"formula_full": "Ac3 Cl1",
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{
"id": "mp-556762",
"created_at": "2022-09-04T14:47:32.222880Z",
"structure_string": "B2 S4 N4 O2 F14\n1.0\n8.041325 0.000000 0.000000\n0.000000 6.139897 0.000000\n0.000000 2.894600 7.724348\nB S N O F\n2 4 4 2 14\ndirect\n0.250000 0.367710 0.173646 B\n0.750000 0.632290 0.826354 B\n0.250000 0.676699 0.569276 S\n0.750000 0.210554 0.135298 S\n0.750000 0.323301 0.430724 S\n0.250000 0.789446 0.864702 S\n0.250000 0.556136 0.981561 N\n0.750000 0.443864 0.018439 N\n0.750000 0.145211 0.340180 N\n0.250000 0.854789 0.659820 N\n0.250000 0.433127 0.650984 O\n0.750000 0.566873 0.349016 O\n0.893135 0.043487 0.121728 F\n0.107360 0.757239 0.435956 F\n0.894112 0.596422 0.742881 F\n0.105888 0.403578 0.257119 F\n0.250000 0.150142 0.157042 F\n0.106865 0.956513 0.878272 F\n0.393135 0.956513 0.878272 F\n0.892640 0.242761 0.564044 F\n0.750000 0.849858 0.842958 F\n0.606865 0.043487 0.121728 F\n0.392640 0.757239 0.435956 F\n0.394112 0.403578 0.257119 F\n0.607360 0.242761 0.564044 F\n0.605888 0.596422 0.742881 F\n",
"nsites": 26,
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],
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"spacegroup": 11
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{
"id": "mp-569273",
"created_at": "2022-09-04T14:47:32.234146Z",
"structure_string": "Mg88 Ir14\n1.0\n0.000000 10.049179 10.049179\n10.049179 0.000000 10.049179\n10.049179 10.049179 0.000000\nMg Ir\n88 14\ndirect\n0.519818 0.868135 0.092229 Mg\n0.442551 0.661710 0.234030 Mg\n0.855830 0.644170 0.644170 Mg\n0.784488 0.784488 0.000096 Mg\n0.661710 0.234030 0.661710 Mg\n0.519818 0.519818 0.092229 Mg\n0.661710 0.442551 0.234030 Mg\n0.234030 0.442551 0.661710 Mg\n0.438261 0.685217 0.438261 Mg\n0.280576 0.913759 0.280576 Mg\n0.051893 0.051893 0.051893 Mg\n0.180449 0.819551 0.819551 Mg\n0.089242 0.303586 0.303586 Mg\n0.868135 0.519818 0.519818 Mg\n0.234030 0.661710 0.661710 Mg\n0.665403 0.020428 0.293742 Mg\n0.525089 0.913759 0.280576 Mg\n0.661710 0.442551 0.661710 Mg\n0.092229 0.519818 0.519818 Mg\n0.293742 0.665403 0.020428 Mg\n0.784488 0.430929 0.000096 Mg\n0.685217 0.438261 0.438261 Mg\n0.844321 0.051893 0.051893 Mg\n0.519818 0.519818 0.868135 Mg\n0.180449 0.819551 0.180449 Mg\n0.234030 0.661710 0.442551 Mg\n0.051893 0.844321 0.051893 Mg\n0.438261 0.438261 0.438261 Mg\n0.092229 0.519818 0.868135 Mg\n0.868135 0.092229 0.519818 Mg\n0.661710 0.661710 0.442551 Mg\n0.020428 0.665403 0.020428 Mg\n0.438261 0.438261 0.685217 Mg\n0.293742 0.020428 0.665403 Mg\n0.665403 0.293742 0.020428 Mg\n0.498468 0.167177 0.167177 Mg\n0.784488 0.000096 0.784488 Mg\n0.430929 0.784488 0.784488 Mg\n0.000096 0.430929 0.784488 Mg\n0.303586 0.089242 0.303586 Mg\n0.784488 0.784488 0.430929 Mg\n0.280576 0.913759 0.525089 Mg\n0.819551 0.180449 0.180449 Mg\n0.855830 0.855830 0.644170 Mg\n0.430929 0.784488 0.000096 Mg\n0.819551 0.819551 0.180449 Mg\n0.167177 0.167177 0.167177 Mg\n0.644170 0.644170 0.855830 Mg\n0.303586 0.303586 0.089242 Mg\n0.280576 0.525089 0.280576 Mg\n0.784488 0.000096 0.430929 Mg\n0.519818 0.092229 0.519818 Mg\n0.167177 0.498468 0.167177 Mg\n0.293742 0.020428 0.020428 Mg\n0.020428 0.020428 0.293742 Mg\n0.525089 0.280576 0.913759 Mg\n0.819551 0.180449 0.819551 Mg\n0.020428 0.293742 0.020428 Mg\n0.661710 0.234030 0.442551 Mg\n0.665403 0.020428 0.020428 Mg\n0.020428 0.020428 0.665403 Mg\n0.280576 0.525089 0.913759 Mg\n0.868135 0.519818 0.092229 Mg\n0.644170 0.855830 0.855830 Mg\n0.519818 0.092229 0.868135 Mg\n0.280576 0.280576 0.913759 Mg\n0.913759 0.280576 0.280576 Mg\n0.913759 0.280576 0.525089 Mg\n0.525089 0.280576 0.280576 Mg\n0.167177 0.167177 0.498468 Mg\n0.020428 0.293742 0.665403 Mg\n0.442551 0.661710 0.661710 Mg\n0.020428 0.665403 0.293742 Mg\n0.855830 0.644170 0.855830 Mg\n0.784488 0.430929 0.784488 Mg\n0.000096 0.784488 0.784488 Mg\n0.644170 0.855830 0.644170 Mg\n0.180449 0.180449 0.819551 Mg\n0.051893 0.051893 0.844321 Mg\n0.430929 0.000096 0.784488 Mg\n0.280576 0.280576 0.525089 Mg\n0.092229 0.868135 0.519818 Mg\n0.661710 0.661710 0.234030 Mg\n0.913759 0.525089 0.280576 Mg\n0.442551 0.234030 0.661710 Mg\n0.519818 0.868135 0.519818 Mg\n0.000096 0.784488 0.430929 Mg\n0.303586 0.303586 0.303586 Mg\n0.413673 0.086327 0.413673 Ir\n0.249565 0.916812 0.916812 Ir\n0.651152 0.651152 0.046545 Ir\n0.651152 0.046545 0.651152 Ir\n0.916812 0.916812 0.249565 Ir\n0.916812 0.916812 0.916812 Ir\n0.916812 0.249565 0.916812 Ir\n0.086327 0.086327 0.413673 Ir\n0.086327 0.413673 0.086327 Ir\n0.046545 0.651152 0.651152 Ir\n0.651152 0.651152 0.651152 Ir\n0.413673 0.413673 0.086327 Ir\n0.413673 0.086327 0.086327 Ir\n0.086327 0.413673 0.413673 Ir\n",
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"energy": -278.07185636,
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{
"id": "mp-1178505",
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"structure_string": "Ba2 Sr2 I8\n1.0\n-4.114007 4.114007 8.205393\n4.114007 -4.114007 8.205393\n4.114007 4.114007 -8.205393\nBa Sr I\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.640012 0.628450 0.507008 I\n0.866996 0.359988 0.988438 I\n0.371550 0.878558 0.011562 I\n0.628558 0.116996 0.007008 I\n0.121442 0.133004 0.492992 I\n0.378450 0.371442 0.488438 I\n0.883004 0.890012 0.511562 I\n0.109988 0.621550 0.992992 I\n",
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{
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