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{
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"structure_string": "K4 Na2 Ga2 As4\n1.0\n-3.327365 3.400641 7.533869\n3.327365 -3.400641 7.533869\n3.327365 3.400641 -7.533869\nK Na Ga As\n4 2 2 4\ndirect\n0.082182 0.327054 0.755128 K\n0.571926 0.827054 0.744872 K\n0.428074 0.172946 0.255128 K\n0.917818 0.672946 0.244872 K\n0.500000 0.750000 0.250000 Na\n0.500000 0.250000 0.750000 Na\n0.000000 0.250000 0.250000 Ga\n0.000000 0.750000 0.750000 Ga\n0.296931 0.594812 0.702118 As\n0.703069 0.405188 0.297882 As\n0.107306 0.905188 0.202118 As\n0.892694 0.094812 0.797882 As\n",
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{
"id": "mp-1210053",
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"structure_string": "Pr6 Sn26 Ru8\n1.0\n9.845356 0.000000 0.000000\n0.000000 9.845356 0.000000\n0.000000 0.000000 9.845356\nPr Sn Ru\n6 26 8\ndirect\n0.250000 0.000000 0.500000 Pr\n0.750000 0.000000 0.500000 Pr\n0.500000 0.250000 0.000000 Pr\n0.500000 0.750000 0.000000 Pr\n0.000000 0.500000 0.250000 Pr\n0.000000 0.500000 0.750000 Pr\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.154156 0.304550 Sn\n0.000000 0.845844 0.695450 Sn\n0.000000 0.845844 0.304550 Sn\n0.000000 0.154156 0.695450 Sn\n0.304550 0.000000 0.154156 Sn\n0.654156 0.500000 0.195450 Sn\n0.695450 0.000000 0.845844 Sn\n0.345844 0.500000 0.804550 Sn\n0.304550 0.000000 0.845844 Sn\n0.345844 0.500000 0.195450 Sn\n0.695450 0.000000 0.154156 Sn\n0.654156 0.500000 0.804550 Sn\n0.154156 0.304550 0.000000 Sn\n0.500000 0.804550 0.345844 Sn\n0.845844 0.695450 0.000000 Sn\n0.500000 0.195450 0.654156 Sn\n0.154156 0.695450 0.000000 Sn\n0.500000 0.195450 0.345844 Sn\n0.845844 0.304550 0.000000 Sn\n0.500000 0.804550 0.654156 Sn\n0.195450 0.654156 0.500000 Sn\n0.804550 0.345844 0.500000 Sn\n0.195450 0.345844 0.500000 Sn\n0.804550 0.654156 0.500000 Sn\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n0.750000 0.750000 0.250000 Ru\n0.750000 0.250000 0.750000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n",
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"volume": 954.3205447268931,
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"formula_full": "Pr6 Sn26 Ru8",
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"spacegroup": 223
},
{
"id": "mp-756341",
"created_at": "2022-09-04T14:47:08.624927Z",
"structure_string": "Cd2 Ni4 O8\n1.0\n0.000048 5.833698 0.000028\n2.916788 -2.916802 4.699452\n5.833681 0.000048 -0.000034\nCd Ni O\n2 4 8\ndirect\n0.999996 0.000003 0.999994 Cd\n0.750005 0.500002 0.750003 Cd\n0.374987 0.249992 0.374997 Ni\n0.875012 0.250009 0.374979 Ni\n0.374986 0.749994 0.375025 Ni\n0.375019 0.749985 0.875015 Ni\n0.146203 0.292416 0.139509 O\n0.603792 0.207586 0.181915 O\n0.568084 0.707591 0.146202 O\n0.139508 0.707589 0.146203 O\n0.603795 0.207586 0.610491 O\n0.146203 0.292413 0.568083 O\n0.181918 0.792417 0.603791 O\n0.610495 0.792417 0.603794 O\n",
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"density": 6.100808346491,
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"formula_full": "Cd2 Ni4 O8",
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{
"id": "mp-29459",
"created_at": "2022-09-04T14:47:08.638292Z",
"structure_string": "Rb6 Mo4 Br18\n1.0\n3.856053 -6.678881 0.000000\n3.856053 6.678881 0.000000\n0.000000 0.000000 18.799706\nRb Mo Br\n6 4 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.063259 Rb\n0.666667 0.333333 0.563259 Rb\n0.333333 0.666667 0.436741 Rb\n0.666667 0.333333 0.936741 Rb\n0.333333 0.666667 0.826004 Mo\n0.666667 0.333333 0.326004 Mo\n0.666667 0.333333 0.173996 Mo\n0.333333 0.666667 0.673996 Mo\n0.824410 0.175590 0.405531 Br\n0.824410 0.648819 0.405531 Br\n0.351181 0.175590 0.405531 Br\n0.648819 0.824410 0.905531 Br\n0.175590 0.351181 0.594469 Br\n0.175590 0.824410 0.905531 Br\n0.175590 0.351181 0.905531 Br\n0.824410 0.175590 0.094469 Br\n0.351181 0.175590 0.094469 Br\n0.648819 0.824410 0.594469 Br\n0.501716 0.003432 0.250000 Br\n0.498284 0.501716 0.750000 Br\n0.003432 0.501716 0.750000 Br\n0.996568 0.498284 0.250000 Br\n0.501716 0.498284 0.250000 Br\n0.498284 0.996568 0.750000 Br\n0.824410 0.648819 0.094469 Br\n0.175590 0.824410 0.594469 Br\n",
"nsites": 28,
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"elements": [
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"density": 4.003854122695471,
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"volume": 968.3397353656162,
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"formula_full": "Rb6 Mo4 Br18",
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"spacegroup": 194
},
{
"id": "mp-11243",
"created_at": "2022-09-04T14:47:08.667574Z",
"structure_string": "Er2 Au2\n1.0\n1.851415 -5.447986 0.000000\n1.851415 5.447986 0.000000\n0.000000 0.000000 4.661323\nEr Au\n2 2\ndirect\n0.861090 0.138910 0.250000 Er\n0.138910 0.861090 0.750000 Er\n0.589124 0.410876 0.250000 Au\n0.410876 0.589124 0.750000 Au\n",
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{
"id": "mp-754426",
"created_at": "2022-09-04T14:47:08.694281Z",
"structure_string": "Na12 Ni4 O8\n1.0\n8.541857 0.000000 0.000000\n0.000000 5.918641 0.000000\n0.000000 3.100035 7.363823\nNa Ni O\n12 4 8\ndirect\n0.786045 0.735500 0.688566 Na\n0.531999 0.239997 0.125100 Na\n0.965184 0.251701 0.999822 Na\n0.286045 0.264500 0.811434 Na\n0.968001 0.239997 0.625100 Na\n0.534816 0.251701 0.499822 Na\n0.465184 0.748299 0.500178 Na\n0.031999 0.760003 0.374900 Na\n0.713955 0.735500 0.188566 Na\n0.034816 0.748299 0.000178 Na\n0.468001 0.760003 0.874900 Na\n0.213955 0.264500 0.311434 Na\n0.172791 0.794955 0.672210 Ni\n0.672791 0.205045 0.827790 Ni\n0.327209 0.794955 0.172210 Ni\n0.827209 0.205045 0.327790 Ni\n0.039717 0.544208 0.721674 O\n0.539717 0.455792 0.778326 O\n0.686976 0.962935 0.382090 O\n0.186976 0.037065 0.117910 O\n0.813024 0.962935 0.882090 O\n0.313024 0.037065 0.617910 O\n0.460283 0.544208 0.221674 O\n0.960283 0.455792 0.278326 O\n",
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{
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"structure_string": "Na2 Al2 Si6 O16\n1.0\n0.009740 -0.012718 -7.176132\n-3.687988 -6.560233 1.818263\n-3.730683 6.590564 1.841540\nNa Al Si O\n2 2 6 16\ndirect\n0.134493 0.266067 0.272580 Na\n0.865507 0.733933 0.727420 Na\n0.340714 0.803827 0.573443 Al\n0.659286 0.196173 0.426557 Al\n0.220268 0.828884 0.180578 Si\n0.225495 0.188144 0.840866 Si\n0.779732 0.171116 0.819422 Si\n0.774505 0.811856 0.159134 Si\n0.335253 0.573068 0.804210 Si\n0.664747 0.426932 0.195790 Si\n0.386468 0.066854 0.306834 O\n0.410972 0.319859 0.072852 O\n0.613532 0.933146 0.693166 O\n0.589028 0.680141 0.927148 O\n0.217226 0.960682 0.698210 O\n0.227210 0.695710 0.952197 O\n0.782774 0.039318 0.301790 O\n0.772790 0.304290 0.047803 O\n0.275743 0.580169 0.594166 O\n0.724257 0.419831 0.405834 O\n0.988016 0.841241 0.112352 O\n0.011984 0.158759 0.887648 O\n0.242427 0.712500 0.308559 O\n0.249814 0.327409 0.732608 O\n0.757573 0.287500 0.691441 O\n0.750186 0.672591 0.267392 O\n",
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{
"id": "mp-1106326",
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"structure_string": "Er4 Si8 Mo6\n1.0\n6.906647 0.000000 0.000000\n0.000000 6.718332 0.000000\n0.000000 2.224280 6.470649\nEr Si Mo\n4 8 6\ndirect\n0.669546 0.439117 0.190701 Er\n0.169546 0.060883 0.809299 Er\n0.330454 0.560883 0.809299 Er\n0.830454 0.939117 0.190701 Er\n0.456441 0.132427 0.090046 Si\n0.956441 0.367573 0.909954 Si\n0.543559 0.867573 0.909954 Si\n0.043559 0.632427 0.090046 Si\n0.868213 0.129151 0.503871 Si\n0.368213 0.370849 0.496129 Si\n0.131787 0.870849 0.496129 Si\n0.631787 0.629151 0.503871 Si\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.162514 0.250325 0.248083 Mo\n0.662514 0.249675 0.751917 Mo\n0.837486 0.749675 0.751917 Mo\n0.337486 0.750325 0.248083 Mo\n",
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{
"id": "mp-753267",
"created_at": "2022-09-04T14:47:08.708131Z",
"structure_string": "Na2 V6 O13\n1.0\n1.892561 6.059162 0.000000\n-1.892561 6.059162 0.000000\n0.000000 1.820012 10.801193\nNa V O\n2 6 13\ndirect\n0.947379 0.947379 0.662522 Na\n0.052621 0.052621 0.337478 Na\n0.350934 0.350934 0.457195 V\n0.408677 0.408677 0.106627 V\n0.286832 0.286832 0.867539 V\n0.713168 0.713168 0.132461 V\n0.591323 0.591323 0.893373 V\n0.649066 0.649066 0.542805 V\n0.392382 0.392382 0.299909 O\n0.431257 0.431257 0.925651 O\n0.882805 0.882805 0.120511 O\n0.333200 0.333200 0.715298 O\n0.181770 0.181770 0.499749 O\n0.243898 0.243898 0.091961 O\n0.756102 0.756102 0.908039 O\n0.818230 0.818230 0.500251 O\n0.666800 0.666800 0.284702 O\n0.117195 0.117195 0.879489 O\n0.568743 0.568743 0.074349 O\n0.607618 0.607618 0.700091 O\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Li3 Ni4 Sn1 O8\n1.0\n0.013183 3.122699 -5.134520\n1.726600 -2.601976 -5.134520\n-5.179181 1.568606 -2.549451\nLi Ni Sn O\n3 4 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Sn\n0.485620 0.254382 0.768762 O\n0.991759 0.253320 0.754002 O\n0.499318 0.745761 0.754002 O\n0.977044 0.749254 0.772210 O\n0.022956 0.250746 0.227790 O\n0.500682 0.254239 0.245998 O\n0.008241 0.746680 0.245998 O\n0.514380 0.745618 0.231238 O\n",
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{
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"created_at": "2022-09-04T14:47:13.429334Z",
"structure_string": "La1 Mg1\n1.0\n3.966144 0.000000 0.000000\n0.000000 3.966144 0.000000\n0.000000 0.000000 3.966144\nLa Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Mg\n",
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"elements": [
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],
"chemical_system": "La-Mg",
"density": 4.344018621181897,
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"formula_full": "La1 Mg1",
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"updated_at": "2021-11-28T01:37:52.084000Z",
"spacegroup": 221
},
{
"id": "mp-559917",
"created_at": "2022-09-04T14:47:13.451146Z",
"structure_string": "P32 N16 Cl80 O16\n1.0\n20.565979 0.000000 0.000000\n0.000000 13.245559 0.000000\n0.000000 5.598126 14.725323\nP N Cl O\n32 16 80 16\ndirect\n0.245301 0.976036 0.553507 P\n0.747742 0.526785 0.951671 P\n0.752258 0.526785 0.451671 P\n0.223532 0.806739 0.737784 P\n0.247742 0.473215 0.548329 P\n0.514171 0.551689 0.716589 P\n0.723532 0.193261 0.762216 P\n0.254699 0.976036 0.053507 P\n0.492086 0.735150 0.544895 P\n0.754699 0.023964 0.446493 P\n0.992086 0.264850 0.955105 P\n0.507914 0.264850 0.455105 P\n0.502259 0.794589 0.966190 P\n0.790668 0.685659 0.771864 P\n0.985829 0.551689 0.216589 P\n0.994620 0.030798 0.717667 P\n0.497741 0.205411 0.033810 P\n0.276468 0.806739 0.237784 P\n0.494620 0.969202 0.782333 P\n0.745301 0.023964 0.946493 P\n0.005380 0.969202 0.282333 P\n0.290668 0.314341 0.728136 P\n0.709332 0.685659 0.271864 P\n0.776468 0.193261 0.262216 P\n0.007914 0.735150 0.044895 P\n0.002259 0.205411 0.533810 P\n0.505380 0.030798 0.217667 P\n0.014171 0.448311 0.783411 P\n0.209332 0.314341 0.228136 P\n0.252258 0.473215 0.048329 P\n0.485829 0.448311 0.283411 P\n0.997741 0.794589 0.466190 P\n0.501684 0.093214 0.109704 N\n0.752866 0.128556 0.856067 N\n0.247134 0.871444 0.143933 N\n0.513472 0.336213 0.353845 N\n0.249464 0.372595 0.642738 N\n0.750536 0.627405 0.357262 N\n0.001684 0.906786 0.390296 N\n0.252866 0.871444 0.643933 N\n0.749464 0.627405 0.857262 N\n0.013472 0.663787 0.146155 N\n0.498316 0.906786 0.890296 N\n0.986528 0.336213 0.853845 N\n0.998316 0.093214 0.609704 N\n0.747134 0.128556 0.356067 N\n0.486528 0.663787 0.646155 N\n0.250536 0.372595 0.142738 N\n0.893427 0.581610 0.248863 Cl\n0.270273 0.608681 0.575651 Cl\n0.938227 0.900775 0.224290 Cl\n0.987683 0.813051 0.585303 Cl\n0.656272 0.031768 0.000474 Cl\n0.924255 0.818140 0.011167 Cl\n0.361282 0.734051 0.236614 Cl\n0.487683 0.186949 0.914697 Cl\n0.764982 0.893291 0.407966 Cl\n0.843728 0.031768 0.500474 Cl\n0.290742 0.888926 0.320996 Cl\n0.709258 0.111074 0.679004 Cl\n0.076166 0.299654 0.541912 Cl\n0.735018 0.893291 0.907966 Cl\n0.422664 0.846787 0.513288 Cl\n0.575745 0.818140 0.511167 Cl\n0.534681 0.462890 0.167558 Cl\n0.229727 0.608681 0.075651 Cl\n0.424255 0.181860 0.488833 Cl\n0.741435 0.811206 0.688726 Cl\n0.393427 0.418390 0.251137 Cl\n0.790742 0.111074 0.179004 Cl\n0.577336 0.153213 0.486712 Cl\n0.156272 0.968232 0.499526 Cl\n0.826193 0.540721 0.025631 Cl\n0.758565 0.811206 0.188726 Cl\n0.283996 0.688109 0.805129 Cl\n0.438227 0.099225 0.275710 Cl\n0.264982 0.106709 0.092034 Cl\n0.875390 0.746752 0.792541 Cl\n0.077336 0.846787 0.013288 Cl\n0.016490 0.659965 0.955629 Cl\n0.922664 0.153213 0.986712 Cl\n0.729727 0.391319 0.424349 Cl\n0.606573 0.581610 0.748863 Cl\n0.861282 0.265949 0.263386 Cl\n0.512317 0.813051 0.085303 Cl\n0.241435 0.188794 0.811274 Cl\n0.326193 0.459279 0.474369 Cl\n0.075745 0.181860 0.988833 Cl\n0.483510 0.659965 0.455629 Cl\n0.590604 0.075042 0.260790 Cl\n0.576750 0.299021 0.019327 Cl\n0.061773 0.099225 0.775710 Cl\n0.090604 0.924958 0.239210 Cl\n0.423250 0.700979 0.980673 Cl\n0.375390 0.253248 0.707459 Cl\n0.716004 0.311891 0.194871 Cl\n0.687041 0.598154 0.195193 Cl\n0.465319 0.537110 0.832442 Cl\n0.983510 0.340035 0.044371 Cl\n0.343728 0.968232 0.999526 Cl\n0.012317 0.186949 0.414697 Cl\n0.173807 0.459279 0.974369 Cl\n0.624610 0.746752 0.292541 Cl\n0.034681 0.537110 0.332442 Cl\n0.312959 0.401846 0.804807 Cl\n0.965319 0.462890 0.667558 Cl\n0.673807 0.540721 0.525631 Cl\n0.638718 0.265949 0.763386 Cl\n0.258565 0.188794 0.311274 Cl\n0.770273 0.391319 0.924349 Cl\n0.138718 0.734051 0.736614 Cl\n0.561773 0.900775 0.724290 Cl\n0.516490 0.340035 0.544371 Cl\n0.124610 0.253248 0.207459 Cl\n0.423834 0.299654 0.041912 Cl\n0.187041 0.401846 0.304807 Cl\n0.106573 0.418390 0.751137 Cl\n0.923250 0.299021 0.519327 Cl\n0.909396 0.075042 0.760790 Cl\n0.812959 0.598154 0.695193 Cl\n0.076750 0.700979 0.480673 Cl\n0.235018 0.106709 0.592034 Cl\n0.216004 0.688109 0.305129 Cl\n0.923834 0.700346 0.458088 Cl\n0.576166 0.700346 0.958088 Cl\n0.209258 0.888926 0.820996 Cl\n0.783996 0.311891 0.694871 Cl\n0.409396 0.924958 0.739210 Cl\n0.202512 0.993283 0.985237 O\n0.797488 0.006717 0.014763 O\n0.498653 0.912257 0.249257 O\n0.813152 0.512831 0.504330 O\n0.001347 0.912257 0.749257 O\n0.686848 0.512831 0.004330 O\n0.988681 0.452209 0.194683 O\n0.702512 0.006717 0.514763 O\n0.998653 0.087743 0.250743 O\n0.313152 0.487169 0.995670 O\n0.501347 0.087743 0.750743 O\n0.297488 0.993283 0.485237 O\n0.511319 0.452209 0.694683 O\n0.488681 0.547791 0.305317 O\n0.011319 0.547791 0.805317 O\n0.186848 0.487169 0.495670 O\n",
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"elements": [
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"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P",
"density": 1.7831573623001136,
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"volume": 4011.294142041568,
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"formula_full": "P32 N16 Cl80 O16",
"formula_reduced": "P2NCl5O",
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"updated_at": "2021-11-28T01:38:00.855000Z",
"spacegroup": 14
}
]
}