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{
"id": "mp-555597",
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{
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"structure_string": "Ba2 Pr2 Co4 O11\n1.0\n3.978916 0.000000 0.000000\n0.000000 7.754715 0.000000\n0.000000 0.000000 7.959836\nBa Pr Co O\n2 2 4 11\ndirect\n0.500000 0.000000 0.249262 Ba\n0.500000 0.000000 0.750738 Ba\n0.500000 0.500000 0.268785 Pr\n0.500000 0.500000 0.731215 Pr\n0.000000 0.746549 0.000000 Co\n0.000000 0.253451 0.000000 Co\n0.000000 0.748859 0.500000 Co\n0.000000 0.251141 0.500000 Co\n0.500000 0.694328 0.000000 O\n0.500000 0.305672 0.000000 O\n0.000000 0.708423 0.227900 O\n0.000000 0.708423 0.772100 O\n0.000000 0.291577 0.772100 O\n0.000000 0.291577 0.227900 O\n0.000000 0.000000 0.000000 O\n0.500000 0.730592 0.500000 O\n0.500000 0.269408 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density_atomic": 0.07736042892485806,
"volume": 245.6036020489898,
"volume_molar": 7.78452348790548,
"formula_full": "Ba2 Pr2 Co4 O11",
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"updated_at": "2021-11-28T01:34:30.437000Z",
"spacegroup": 47
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{
"id": "mp-776355",
"created_at": "2022-09-04T14:42:04.873583Z",
"structure_string": "Li1 V6 O7 F5\n1.0\n5.697287 0.000000 0.000000\n1.728104 5.450312 0.000000\n2.360987 1.796450 6.892911\nLi V O F\n1 6 7 5\ndirect\n0.940569 0.439701 0.566462 Li\n0.642620 0.691067 0.847177 V\n0.392858 0.316902 0.689194 V\n0.642259 0.679759 0.323288 V\n0.002697 0.014781 0.481719 V\n0.302766 0.323278 0.157356 V\n0.014397 0.975688 0.997258 V\n0.225899 0.218790 0.966010 O\n0.591183 0.571581 0.633067 O\n0.660651 0.032191 0.666014 O\n0.354593 0.971896 0.333054 O\n0.944835 0.369002 0.338977 O\n0.764730 0.771867 0.035519 O\n0.298018 0.685206 0.005601 O\n0.049704 0.633677 0.663341 F\n0.110246 0.115553 0.690030 F\n0.897131 0.893083 0.296826 F\n0.408492 0.433797 0.378700 F\n0.696267 0.295270 0.003062 F\n",
"nsites": 19,
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"elements": [
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"formula_full": "Li1 V6 O7 F5",
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"spacegroup": 1
},
{
"id": "mp-1221057",
"created_at": "2022-09-04T14:40:19.581874Z",
"structure_string": "Na2 Eu2 Ti2 Nb2 O12 F2\n1.0\n-3.607038 3.778396 5.179973\n3.607038 -3.778396 5.179973\n3.607038 3.778396 -5.179973\nNa Eu Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.424104 0.174104 0.250000 O\n0.816787 0.566787 0.250000 O\n0.436172 0.580868 0.264453 O\n0.816415 0.171719 0.235547 O\n0.436172 0.171719 0.855304 O\n0.816415 0.580868 0.644696 O\n0.575896 0.825896 0.750000 O\n0.183213 0.433213 0.750000 O\n0.563828 0.419132 0.735547 O\n0.183585 0.828281 0.764453 O\n0.563828 0.828281 0.144696 O\n0.183585 0.419132 0.355304 O\n0.123243 0.873243 0.250000 F\n0.876757 0.126757 0.750000 F\n",
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"elements": [
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"F"
],
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"volume": 282.3876360333759,
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"formula_full": "Na2 Eu2 Ti2 Nb2 O12 F2",
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"spacegroup": 74
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{
"id": "mp-1101477",
"created_at": "2022-09-04T14:47:32.775667Z",
"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",
"nsites": 36,
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"elements": [
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"density": 4.937215592005387,
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"volume": 375.43558392505076,
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"formula_full": "Na4 Ni12 O20",
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"energy": -213.4971082,
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"spacegroup": 62
},
{
"id": "mp-1175683",
"created_at": "2022-09-04T14:43:36.851395Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.068256 0.000000 0.000000\n-0.103964 5.945470 0.000000\n-1.945942 -2.661022 9.511933\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.258053 0.120107 0.747127 Li\n0.500000 0.000000 0.000000 Li\n0.253028 0.617671 0.741957 Li\n0.741947 0.879893 0.252873 Li\n0.746972 0.382329 0.258043 Li\n0.001997 0.248585 0.497849 Li\n0.998003 0.751415 0.502151 Li\n0.500000 0.000000 0.500000 Li\n0.006226 0.747278 0.999681 Mn\n0.993774 0.252722 0.000319 Mn\n0.745010 0.362321 0.739116 Co\n0.254990 0.637679 0.260884 Co\n0.753648 0.871940 0.744960 Co\n0.500000 0.500000 0.500000 Co\n0.246352 0.128060 0.255040 Co\n0.357577 0.799097 0.118411 O\n0.105889 0.442176 0.879408 O\n0.341253 0.304814 0.130892 O\n0.102614 0.946381 0.880768 O\n0.585691 0.215895 0.379548 O\n0.602036 0.671561 0.377619 O\n0.856779 0.544276 0.615553 O\n0.871090 0.056975 0.639784 O\n0.642423 0.200903 0.881589 O\n0.414309 0.784105 0.620452 O\n0.658747 0.695186 0.869108 O\n0.397964 0.328439 0.622381 O\n0.894111 0.557824 0.120592 O\n0.897386 0.053619 0.119232 O\n0.128910 0.943025 0.360216 O\n0.143221 0.455724 0.384447 O\n",
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"density": 4.188656600500306,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 2
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{
"id": "mp-1176046",
"created_at": "2022-09-04T14:41:51.822858Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.947213 0.000000 0.000000\n-0.432691 10.141730 0.000000\n-0.923096 -4.356997 9.670297\nLi Mn Co O\n9 2 5 16\ndirect\n0.130713 0.936843 0.252599 Li\n0.870228 0.068960 0.753469 Li\n0.610125 0.190743 0.244461 Li\n0.624771 0.684532 0.247444 Li\n0.380510 0.811022 0.751713 Li\n0.116788 0.427685 0.238576 Li\n0.878168 0.562669 0.751108 Li\n0.388896 0.317525 0.754709 Li\n0.519982 0.252269 0.009448 Li\n0.990831 0.005450 0.000364 Mn\n0.750306 0.125825 0.501240 Mn\n0.246042 0.373916 0.495833 Co\n0.006756 0.491077 0.998938 Co\n0.749827 0.624477 0.499068 Co\n0.487770 0.746914 0.996888 Co\n0.255421 0.875471 0.503805 Co\n0.522686 0.958596 0.104632 O\n0.349243 0.093163 0.623330 O\n0.060853 0.198283 0.116079 O\n0.077939 0.705760 0.108176 O\n0.819471 0.843765 0.616350 O\n0.595506 0.474717 0.116154 O\n0.316088 0.592484 0.614806 O\n0.815647 0.341797 0.613389 O\n0.684377 0.909227 0.385058 O\n0.458012 0.026266 0.890006 O\n0.151540 0.156121 0.380826 O\n0.185143 0.659015 0.386376 O\n0.907599 0.788132 0.887047 O\n0.679202 0.406989 0.383221 O\n0.425046 0.541532 0.888498 O\n0.944516 0.308777 0.886393 O\n",
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],
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"volume": 289.04361556243236,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -207.90338357,
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"spacegroup": 1
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{
"id": "mp-861727",
"created_at": "2022-09-04T14:42:21.276079Z",
"structure_string": "Pu2 Br4\n1.0\n7.238980 0.000000 0.000000\n0.000000 7.238980 0.000000\n0.000000 0.000000 4.244123\nPu Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Pu\n0.294593 0.294593 0.000000 Br\n0.705407 0.705407 0.000000 Br\n0.205407 0.794593 0.500000 Br\n0.794593 0.205407 0.500000 Br\n",
"nsites": 6,
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"formula_full": "Pu2 Br4",
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"spacegroup": 136
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{
"id": "mp-768834",
"created_at": "2022-09-04T14:42:40.863172Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n8.549048 0.000000 0.000000\n-4.245051 7.438929 0.000000\n-4.169029 -2.399148 7.773886\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.187845 0.930151 0.857963 Li\n0.609282 0.676492 0.870526 Li\n0.923579 0.261002 0.849004 Li\n0.076421 0.738998 0.150996 Li\n0.390718 0.323508 0.129474 Li\n0.812155 0.069849 0.142037 Li\n0.295355 0.150933 0.439618 Mn\n0.704645 0.849067 0.560382 Mn\n0.306258 0.654182 0.960150 V\n0.693742 0.345818 0.039850 V\n0.212620 0.260619 0.750620 P\n0.494724 0.954391 0.750748 P\n0.799126 0.543256 0.752425 P\n0.200874 0.456744 0.247575 P\n0.505276 0.045609 0.249252 P\n0.787380 0.739381 0.249380 P\n0.368648 0.212820 0.893986 O\n0.001672 0.138461 0.743852 O\n0.313470 0.477851 0.822774 O\n0.349350 0.836701 0.823088 O\n0.685605 0.155058 0.895599 O\n0.742405 0.527503 0.899918 O\n0.198884 0.224956 0.583021 O\n0.606726 0.861975 0.741707 O\n0.367663 0.980850 0.585784 O\n0.989376 0.517139 0.819802 O\n0.880461 0.749088 0.749481 O\n0.610582 0.393242 0.586827 O\n0.389418 0.606758 0.413173 O\n0.119539 0.250912 0.250519 O\n0.010624 0.482861 0.180198 O\n0.632337 0.019150 0.414216 O\n0.393274 0.138025 0.258293 O\n0.801116 0.775044 0.416979 O\n0.257595 0.472497 0.100082 O\n0.314395 0.844942 0.104401 O\n0.650650 0.163299 0.176912 O\n0.686530 0.522149 0.177226 O\n0.998328 0.861539 0.256148 O\n0.631352 0.787180 0.106014 O\n",
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"formula_full": "Li6 Mn2 V2 P6 O24",
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{
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{
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}