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{
"id": "mp-1216713",
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"structure_string": "V1 Co2 Se4\n1.0\n0.000000 3.444894 0.000000\n0.049462 0.000000 6.053189\n5.581789 1.722447 -2.807933\nV Co Se\n1 2 4\ndirect\n0.745159 0.311719 0.509683 V\n0.992015 0.007269 0.015971 Co\n0.263142 0.684746 0.473716 Co\n0.360599 0.973875 0.278801 Se\n0.635374 0.010322 0.729252 Se\n0.107324 0.564911 0.785352 Se\n0.896387 0.447158 0.207226 Se\n",
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{
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"formula_full": "Rb5 Gd1 Mo4 O16",
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},
{
"id": "mp-1210218",
"created_at": "2022-09-04T14:42:49.266147Z",
"structure_string": "P4 H16 I8\n1.0\n20.586506 0.000000 0.000000\n0.000000 20.586506 0.000000\n0.000000 0.000000 12.656096\nP H I\n4 16 8\ndirect\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.250000 0.250000 0.500000 P\n0.750000 0.750000 0.500000 P\n0.585472 0.250076 0.676814 H\n0.414528 0.749924 0.676814 H\n0.750076 0.914528 0.676814 H\n0.085472 0.249924 0.323186 H\n0.914528 0.249924 0.323186 H\n0.249924 0.085472 0.676814 H\n0.914528 0.750076 0.323186 H\n0.085472 0.750076 0.323186 H\n0.250076 0.585472 0.323186 H\n0.749924 0.585472 0.323186 H\n0.749924 0.414528 0.323186 H\n0.250076 0.414528 0.323186 H\n0.414528 0.250076 0.676814 H\n0.585472 0.749924 0.676814 H\n0.750076 0.085472 0.676814 H\n0.249924 0.914528 0.676814 H\n0.249750 0.250250 0.106015 I\n0.750250 0.749750 0.106015 I\n0.750250 0.250250 0.106015 I\n0.749750 0.249750 0.893985 I\n0.250250 0.249750 0.893985 I\n0.249750 0.749750 0.106015 I\n0.250250 0.750250 0.893985 I\n0.749750 0.750250 0.893985 I\n",
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"density": 0.3576539107447677,
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"volume": 5363.707011075396,
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"formula_full": "P4 H16 I8",
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{
"id": "mp-582819",
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"structure_string": "Pu8\n1.0\n3.059625 -5.299425 0.000000\n3.059625 5.299425 0.000000\n0.000000 0.000000 5.182756\nPu\n8\ndirect\n0.737358 0.657256 0.750000 Pu\n0.342744 0.080103 0.750000 Pu\n0.080103 0.737358 0.250000 Pu\n0.657256 0.919897 0.250000 Pu\n0.919897 0.262642 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.262642 0.342744 0.250000 Pu\n0.333333 0.666667 0.750000 Pu\n",
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"formula_full": "Pu8",
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"energy": -113.28428353,
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"spacegroup": 176
},
{
"id": "mp-31017",
"created_at": "2022-09-04T14:42:54.792558Z",
"structure_string": "Ce4 B2 N5\n1.0\n1.773266 6.067855 0.000000\n-1.773266 6.067855 0.000000\n0.000000 5.667716 6.887594\nCe B N\n4 2 5\ndirect\n0.074664 0.074664 0.652156 Ce\n0.925336 0.925336 0.347844 Ce\n0.687395 0.687395 0.887241 Ce\n0.312605 0.312605 0.112759 Ce\n0.411139 0.411139 0.609549 B\n0.588861 0.588861 0.390451 B\n0.291596 0.291596 0.603316 N\n0.708404 0.708404 0.396684 N\n0.000000 0.000000 0.000000 N\n0.379646 0.379646 0.801183 N\n0.620354 0.620354 0.198817 N\n",
"nsites": 11,
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"elements": [
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"B",
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],
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"density": 7.305831783359055,
"density_atomic": 0.07421403917812891,
"volume": 148.21993415016456,
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"formula_full": "Ce4 B2 N5",
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"energy": -96.04380546,
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{
"id": "mp-1651567",
"created_at": "2022-09-04T14:42:49.279775Z",
"structure_string": "Mg6 Co4 O14\n1.0\n0.001139 4.841216 -1.304976\n-0.027196 -0.146923 9.074756\n5.324684 -0.003240 -0.016445\nMg Co O\n6 4 14\ndirect\n0.766648 0.993804 0.672900 Mg\n0.227321 0.993901 0.172928 Mg\n0.564360 0.617643 0.830278 Mg\n0.432550 0.386986 0.333697 Mg\n0.954465 0.387067 0.833641 Mg\n0.053324 0.617649 0.330280 Mg\n0.645623 0.794820 0.250910 Co\n0.848264 0.204756 0.251661 Co\n0.356475 0.204756 0.751653 Co\n0.149185 0.794823 0.750909 Co\n0.383524 0.995158 0.805626 O\n0.611617 0.995139 0.305662 O\n0.930199 0.594785 0.706074 O\n0.072490 0.411177 0.203051 O\n0.664568 0.594757 0.206164 O\n0.338676 0.411204 0.703096 O\n0.311106 0.730675 0.046781 O\n0.674608 0.262654 0.570606 O\n0.419635 0.730712 0.546797 O\n0.587980 0.262585 0.070600 O\n0.867154 0.851340 0.944395 O\n0.128431 0.156129 0.403963 O\n0.027644 0.156087 0.903962 O\n0.984151 0.851391 0.444375 O\n",
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"elements": [
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"volume": 232.90541361385306,
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"formula_full": "Mg6 Co4 O14",
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{
"id": "mp-1113336",
"created_at": "2022-09-04T14:42:54.800428Z",
"structure_string": "Cs2 Ta1 Cu1 Cl6\n1.0\n0.000000 5.128617 5.128617\n5.128617 0.000000 5.128617\n5.128617 5.128617 0.000000\nCs Ta Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Cu\n0.254550 0.254550 0.745450 Cl\n0.254550 0.745450 0.745450 Cl\n0.745450 0.745450 0.254550 Cl\n0.254550 0.745450 0.254550 Cl\n0.745450 0.254550 0.745450 Cl\n0.745450 0.254550 0.254550 Cl\n",
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"elements": [
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"volume": 269.79307523107695,
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"formula_full": "Cs2 Ta1 Cu1 Cl6",
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"energy": -44.85535065,
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{
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"created_at": "2022-09-04T14:42:50.068424Z",
"structure_string": "Nd1 O2\n1.0\n0.000000 2.838424 2.838424\n2.838424 0.000000 2.838424\n2.838424 2.838424 0.000000\nNd O\n1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
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"volume": 45.736382002114176,
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"formula_full": "Nd1 O2",
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{
"id": "mp-771034",
"created_at": "2022-09-04T14:42:49.304589Z",
"structure_string": "Li12 Mn4 As4 C4 O28\n1.0\n0.102300 6.834887 5.094470\n0.102076 -6.835447 5.095225\n8.569165 0.000412 -4.887779\nLi Mn As C O\n12 4 4 4 28\ndirect\n0.536555 0.286574 0.079115 Li\n0.036547 0.786507 0.079071 Li\n0.963470 0.213490 0.920912 Li\n0.463431 0.713412 0.920878 Li\n0.268528 0.231466 0.276393 Li\n0.768636 0.731367 0.276456 Li\n0.481432 0.018662 0.276381 Li\n0.981482 0.518543 0.276403 Li\n0.018594 0.481482 0.723698 Li\n0.518519 0.981335 0.723590 Li\n0.231397 0.268603 0.723634 Li\n0.731463 0.768576 0.723592 Li\n0.424871 0.674898 0.325580 Mn\n0.075253 0.825249 0.674430 Mn\n0.924507 0.174497 0.325577 Mn\n0.575122 0.325121 0.674023 Mn\n0.688218 0.438235 0.415888 As\n0.188160 0.938160 0.415812 As\n0.811839 0.061843 0.584162 As\n0.311805 0.561799 0.584177 As\n0.742062 0.992070 0.020843 C\n0.242128 0.492143 0.020988 C\n0.757921 0.507882 0.979108 C\n0.257920 0.007931 0.979081 C\n0.357460 0.107568 0.124791 O\n0.857556 0.607490 0.124861 O\n0.142508 0.392502 0.875282 O\n0.642507 0.892450 0.875108 O\n0.883708 0.133713 0.065396 O\n0.383813 0.633752 0.065502 O\n0.616280 0.366286 0.934632 O\n0.116261 0.866298 0.934540 O\n0.695674 0.945762 0.123164 O\n0.195889 0.445991 0.123404 O\n0.804253 0.554165 0.876771 O\n0.304205 0.054107 0.876693 O\n0.526704 0.276739 0.433185 O\n0.026775 0.776661 0.433238 O\n0.973263 0.223340 0.566706 O\n0.473240 0.723239 0.566748 O\n0.669334 0.919306 0.396409 O\n0.169249 0.419192 0.396406 O\n0.830736 0.580758 0.603656 O\n0.330692 0.080756 0.603590 O\n0.592083 0.534843 0.303852 O\n0.092072 0.034789 0.303702 O\n0.784782 0.342080 0.303748 O\n0.284962 0.842287 0.303780 O\n0.715132 0.157827 0.696242 O\n0.215140 0.657840 0.696280 O\n0.907955 0.965219 0.696219 O\n0.407903 0.465190 0.696302 O\n",
"nsites": 52,
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"volume": 603.655443906096,
"volume_molar": 6.99095779565922,
"formula_full": "Li12 Mn4 As4 C4 O28",
"formula_reduced": "Li3MnAsCO7",
"formula_anonymous": "ABCD3E7",
"energy": -363.42934124,
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{
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"created_at": "2022-09-04T14:42:54.807523Z",
"structure_string": "Sr1 La1 Ti1 Mn1 O6\n1.0\n4.819027 -2.806457 0.000000\n4.819027 2.806457 0.000000\n3.184630 0.000000 4.577920\nSr La Ti Mn O\n1 1 1 1 6\ndirect\n0.750173 0.750173 0.750173 Sr\n0.250621 0.250621 0.250621 La\n0.001091 0.001091 0.001091 Ti\n0.500358 0.500358 0.500358 Mn\n0.202370 0.753921 0.289547 O\n0.753921 0.289547 0.202370 O\n0.289547 0.202370 0.753921 O\n0.244785 0.691904 0.815232 O\n0.691904 0.815232 0.244785 O\n0.815232 0.244785 0.691904 O\n",
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{
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"structure_string": "Sr1 Mg6 Mn1 O8\n1.0\n8.795168 0.000000 0.000000\n0.000000 4.525716 0.000000\n0.000000 0.000000 4.525716\nSr Mg Mn O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.239794 0.000000 0.500000 Mg\n0.760206 0.000000 0.500000 Mg\n0.239794 0.500000 0.000000 Mg\n0.760206 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.232748 0.000000 0.000000 O\n0.767252 0.000000 0.000000 O\n0.247821 0.500000 0.500000 O\n0.752179 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Mg-Mn-O-Sr",
"density": 3.838164715275007,
"density_atomic": 0.08881805292982568,
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"volume_molar": 6.780311616105835,
"formula_full": "Sr1 Mg6 Mn1 O8",
"formula_reduced": "SrMg6MnO8",
"formula_anonymous": "ABC6D8",
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"updated_at": "2021-11-28T01:35:55.356000Z",
"spacegroup": 123
},
{
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],
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"formula_full": "V4 H16 C8 O24",
"formula_reduced": "VH4(CO3)2",
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"updated_at": "2021-11-28T01:35:51.027000Z",
"spacegroup": 54
}
]
}