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{
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"results": [
{
"id": "mp-729886",
"created_at": "2022-09-04T14:42:08.925427Z",
"structure_string": "Cd1 Br2 N2\n1.0\n4.034899 -4.691682 0.000000\n4.034899 4.691682 0.000000\n0.000000 0.000000 3.908127\nCd Br N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.233355 0.233355 0.500000 Br\n0.766645 0.766645 0.500000 Br\n0.274189 0.725811 0.000000 N\n0.725811 0.274189 0.000000 N\n",
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{
"id": "mp-1194780",
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"structure_string": "H8 Pd1 S8 N2 O26\n1.0\n7.742657 0.000000 0.000000\n-2.460258 8.662604 0.000000\n-0.016728 -3.175971 9.097244\nH Pd S N O\n8 1 8 2 26\ndirect\n0.202254 0.256773 0.977207 H\n0.797746 0.743227 0.022793 H\n0.209149 0.242731 0.799227 H\n0.790851 0.757269 0.200773 H\n0.122785 0.382299 0.912802 H\n0.877215 0.617701 0.087198 H\n0.009686 0.182105 0.863917 H\n0.990314 0.817895 0.136083 H\n0.500000 0.500000 0.500000 Pd\n0.669042 0.356564 0.703851 S\n0.330958 0.643436 0.296149 S\n0.880458 0.193913 0.481231 S\n0.119542 0.806087 0.518769 S\n0.394407 0.158542 0.225354 S\n0.605593 0.841458 0.774646 S\n0.789594 0.228383 0.199215 S\n0.210406 0.771617 0.800785 S\n0.135627 0.266220 0.888584 N\n0.864373 0.733780 0.111416 N\n0.703993 0.186857 0.564314 O\n0.296007 0.813143 0.435686 O\n0.696454 0.481665 0.627949 O\n0.303546 0.518335 0.372051 O\n0.811426 0.405287 0.818959 O\n0.188574 0.594713 0.181041 O\n0.852953 0.303675 0.376823 O\n0.147047 0.696325 0.623177 O\n0.037208 0.295342 0.577751 O\n0.962792 0.704658 0.422249 O\n0.486673 0.285210 0.726393 O\n0.513327 0.714790 0.273607 O\n0.864357 0.030756 0.389252 O\n0.135643 0.969244 0.610748 O\n0.430366 0.255840 0.384620 O\n0.569634 0.744160 0.615380 O\n0.597549 0.104095 0.189170 O\n0.402451 0.895905 0.810830 O\n0.779648 0.368463 0.164473 O\n0.220352 0.631537 0.835527 O\n0.903183 0.131361 0.128821 O\n0.096817 0.868639 0.871179 O\n0.378329 0.245702 0.126407 O\n0.621671 0.754298 0.873593 O\n0.275241 0.998321 0.201875 O\n0.724759 0.001679 0.798125 O\n",
"nsites": 45,
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"elements": [
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"Pd",
"S",
"N",
"O"
],
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"density": 2.2179874493449634,
"density_atomic": 0.07375036745729553,
"volume": 610.166451388284,
"volume_molar": 8.165573905088765,
"formula_full": "H8 Pd1 S8 N2 O26",
"formula_reduced": "H8PdS8(NO13)2",
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"energy": -274.76027618,
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"spacegroup": 2
},
{
"id": "mp-555942",
"created_at": "2022-09-04T14:42:03.104817Z",
"structure_string": "Er12 Si4 Se8 O40 F4\n1.0\n5.911610 0.000000 0.000000\n0.000000 10.358545 0.000000\n0.000000 0.000000 15.450023\nEr Si Se O F\n12 4 8 40 4\ndirect\n0.929766 0.886907 0.652150 Er\n0.070234 0.113093 0.347850 Er\n0.250000 0.372393 0.500000 Er\n0.750000 0.627607 0.500000 Er\n0.429766 0.113093 0.652150 Er\n0.429766 0.386907 0.847850 Er\n0.570234 0.613093 0.152150 Er\n0.750000 0.872393 0.000000 Er\n0.929766 0.613093 0.847850 Er\n0.070234 0.386907 0.152150 Er\n0.570234 0.886907 0.347850 Er\n0.250000 0.127607 0.000000 Er\n0.750000 0.358125 0.000000 Si\n0.250000 0.858125 0.500000 Si\n0.750000 0.141875 0.500000 Si\n0.250000 0.641875 0.000000 Si\n0.030069 0.883929 0.174941 Se\n0.969931 0.116071 0.825059 Se\n0.969931 0.383929 0.674941 Se\n0.530069 0.116071 0.174941 Se\n0.530069 0.383929 0.325059 Se\n0.469931 0.616071 0.674941 Se\n0.030069 0.616071 0.325059 Se\n0.469931 0.883929 0.825059 Se\n0.481154 0.985178 0.914201 O\n0.981154 0.014822 0.914201 O\n0.232158 0.552813 0.088680 O\n0.022345 0.775220 0.526976 O\n0.380194 0.032869 0.255061 O\n0.732158 0.447187 0.088680 O\n0.018846 0.985178 0.085799 O\n0.732158 0.052813 0.411320 O\n0.477655 0.724780 0.026976 O\n0.977655 0.224780 0.473024 O\n0.477655 0.775220 0.473024 O\n0.880194 0.967131 0.255061 O\n0.518846 0.014822 0.085799 O\n0.817125 0.782377 0.138656 O\n0.981154 0.485178 0.585799 O\n0.182875 0.217623 0.861344 O\n0.880194 0.532869 0.244939 O\n0.767842 0.052813 0.588680 O\n0.232158 0.947187 0.411320 O\n0.119806 0.467131 0.755061 O\n0.380194 0.467131 0.244939 O\n0.522345 0.224780 0.526976 O\n0.317125 0.282377 0.361344 O\n0.767842 0.447187 0.911320 O\n0.267842 0.552813 0.911320 O\n0.317125 0.217623 0.138656 O\n0.522345 0.275220 0.973024 O\n0.182875 0.282377 0.638656 O\n0.481154 0.514822 0.585799 O\n0.022345 0.724780 0.973024 O\n0.817125 0.717623 0.361344 O\n0.619806 0.532869 0.755061 O\n0.682875 0.782377 0.861344 O\n0.518846 0.485178 0.414201 O\n0.267842 0.947187 0.588680 O\n0.119806 0.032869 0.744939 O\n0.682875 0.717623 0.638656 O\n0.018846 0.514822 0.414201 O\n0.977655 0.275220 0.026976 O\n0.619806 0.967131 0.744939 O\n0.439693 0.750000 0.250000 F\n0.939693 0.250000 0.250000 F\n0.560307 0.250000 0.750000 F\n0.060307 0.750000 0.750000 F\n",
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"elements": [
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"F"
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"chemical_system": "Er-F-O-Se-Si",
"density": 6.085296652105034,
"density_atomic": 0.07187456847284936,
"volume": 946.0926367257011,
"volume_molar": 8.378680927002526,
"formula_full": "Er12 Si4 Se8 O40 F4",
"formula_reduced": "Er3SiSe2O10F",
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"energy": -518.10525418,
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"updated_at": "2021-11-28T01:35:33.835000Z",
"spacegroup": 52
},
{
"id": "mp-12625",
"created_at": "2022-09-04T14:42:07.814147Z",
"structure_string": "U2 Te1 O2\n1.0\n-1.970394 1.970394 6.186675\n1.970394 -1.970394 6.186675\n1.970394 1.970394 -6.186675\nU Te O\n2 1 2\ndirect\n0.650517 0.650517 0.000000 U\n0.349483 0.349483 0.000000 U\n0.000000 0.000000 0.000000 Te\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 10.986218329461096,
"density_atomic": 0.05204111083038076,
"volume": 96.07788765879073,
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"formula_full": "U2 Te1 O2",
"formula_reduced": "U2TeO2",
"formula_anonymous": "AB2C2",
"energy": -48.56764743,
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"spacegroup": 139
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{
"id": "mp-725970",
"created_at": "2022-09-04T14:42:03.193375Z",
"structure_string": "Na2 Zr2 Si4 O14\n1.0\n5.463819 0.000000 0.000000\n0.192151 7.136378 0.000000\n0.313545 3.161720 8.030627\nNa Zr Si O\n2 2 4 14\ndirect\n0.768046 0.190120 0.429271 Na\n0.231954 0.809880 0.570729 Na\n0.237866 0.207046 0.736409 Zr\n0.762134 0.792954 0.263591 Zr\n0.287774 0.460392 0.295519 Si\n0.712226 0.539608 0.704481 Si\n0.255362 0.114443 0.174976 Si\n0.744638 0.885557 0.825024 Si\n0.981383 0.043013 0.254084 O\n0.018617 0.956987 0.745916 O\n0.179820 0.297901 0.472927 O\n0.820180 0.702099 0.527073 O\n0.435083 0.473629 0.685329 O\n0.564917 0.526371 0.314671 O\n0.280082 0.109701 0.988015 O\n0.719918 0.890299 0.011985 O\n0.909804 0.353952 0.758156 O\n0.090196 0.646048 0.241844 O\n0.541519 0.032099 0.698568 O\n0.458481 0.967901 0.301432 O\n0.300253 0.348475 0.159177 O\n0.699747 0.651525 0.840823 O\n",
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"formula_full": "Na2 Zr2 Si4 O14",
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{
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"structure_string": "Ba2 Ti2 Mn4 Si4 O20\n1.0\n4.642103 0.000000 -2.771768\n0.000000 6.909650 0.000000\n4.746503 0.000000 10.473055\nBa Ti Mn Si O\n2 2 4 4 20\ndirect\n0.766862 0.250000 0.568999 Ba\n0.233138 0.750000 0.431001 Ba\n0.229040 0.250000 0.336266 Ti\n0.770960 0.750000 0.663734 Ti\n0.504082 0.250000 0.003208 Mn\n0.495918 0.750000 0.996792 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.296003 0.480777 0.754560 Si\n0.703997 0.980777 0.245440 Si\n0.703997 0.519223 0.245440 Si\n0.296003 0.019223 0.754560 Si\n0.658715 0.488054 0.101397 O\n0.341285 0.988054 0.898603 O\n0.341285 0.511946 0.898603 O\n0.658715 0.011946 0.101397 O\n0.806575 0.250000 0.932958 O\n0.193425 0.750000 0.067042 O\n0.251449 0.250000 0.487391 O\n0.748551 0.750000 0.512609 O\n0.194765 0.250000 0.067994 O\n0.805235 0.750000 0.932006 O\n0.281158 0.250000 0.735140 O\n0.718842 0.750000 0.264860 O\n0.478210 0.446614 0.315476 O\n0.521790 0.946614 0.684524 O\n0.521790 0.553386 0.684524 O\n0.478210 0.053386 0.315476 O\n0.974319 0.445796 0.303092 O\n0.025681 0.945796 0.696908 O\n0.025681 0.554204 0.696908 O\n0.974319 0.054204 0.303092 O\n",
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{
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"formula_full": "Pr2 Y6 S12",
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{
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"structure_string": "Sm1 H2\n1.0\n0.000000 2.695109 2.695109\n2.695109 0.000000 2.695109\n2.695109 2.695109 0.000000\nSm H\n1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 H\n0.750000 0.750000 0.750000 H\n",
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{
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"structure_string": "Sc1 Co2 Sn1\n1.0\n0.000000 3.106301 3.106301\n3.106301 0.000000 3.106301\n3.106301 3.106301 0.000000\nSc Co Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Hg4 S2 N4 Cl8 O6\n1.0\n6.705939 0.000000 0.000000\n0.000000 10.401524 0.000000\n0.000000 1.960228 10.790353\nHg S N Cl O\n4 2 4 8 6\ndirect\n0.250000 0.601321 0.510551 Hg\n0.750000 0.398679 0.489449 Hg\n0.250000 0.142653 0.523081 Hg\n0.750000 0.857347 0.476919 Hg\n0.250000 0.701046 0.078253 S\n0.750000 0.298954 0.921747 S\n0.250000 0.641211 0.816485 N\n0.750000 0.358789 0.183515 N\n0.250000 0.149003 0.070577 N\n0.750000 0.850997 0.929423 N\n0.250000 0.413244 0.656673 Cl\n0.750000 0.586756 0.343327 Cl\n0.250000 0.301700 0.346479 Cl\n0.750000 0.698300 0.653521 Cl\n0.250000 0.791230 0.366375 Cl\n0.750000 0.208770 0.633625 Cl\n0.250000 0.979107 0.694280 Cl\n0.750000 0.020893 0.305720 Cl\n0.064750 0.630953 0.092708 O\n0.564750 0.369047 0.907292 O\n0.935250 0.369047 0.907292 O\n0.435250 0.630953 0.092708 O\n0.250000 0.840935 0.051537 O\n0.750000 0.159065 0.948463 O\n",
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],
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"formula_full": "Hg4 S2 N4 Cl8 O6",
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{
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"elements": [
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],
"chemical_system": "Cd-I",
"density": 5.054947164955446,
"density_atomic": 0.0249371484569447,
"volume": 1323.3269255695468,
"volume_molar": 24.14927580993289,
"formula_full": "Cd11 I22",
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"updated_at": "2021-11-28T01:35:35.232000Z",
"spacegroup": 156
},
{
"id": "mp-13436",
"created_at": "2022-09-04T14:42:08.610131Z",
"structure_string": "Pr1 Mg1 Ni4\n1.0\n0.000000 3.573894 3.573894\n3.573894 0.000000 3.573894\n3.573894 3.573894 0.000000\nPr Mg Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Mg\n0.623354 0.623354 0.129937 Ni\n0.623354 0.129937 0.623354 Ni\n0.129937 0.623354 0.623354 Ni\n0.623354 0.623354 0.623354 Ni\n",
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"elements": [
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"chemical_system": "Mg-Ni-Pr",
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"volume": 91.29668275820642,
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"formula_full": "Pr1 Mg1 Ni4",
"formula_reduced": "PrMgNi4",
"formula_anonymous": "ABC4",
"energy": -31.34651964,
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"updated_at": "2021-11-28T01:35:34.089000Z",
"spacegroup": 216
}
]
}