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{
"id": "jvasp-116674",
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"structure_string": "Mn2 Cd2 Se8\n1.0\n6.417245 -0.000000 0.000000\n0.000000 6.410341 0.125468\n-0.000000 0.042160 6.397387\nMn Cd Se\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n-0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.500000 Cd\n0.640096 0.140821 0.082984 Se\n0.140097 0.359179 0.917017 Se\n0.404850 0.600713 0.364889 Se\n0.904850 0.899287 0.635112 Se\n0.359903 0.859179 0.917017 Se\n0.859903 0.640821 0.082984 Se\n0.595149 0.399287 0.635112 Se\n0.095149 0.100713 0.364889 Se\n",
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{
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"structure_string": "Tm4 Sb4 O16\n1.0\n5.319134 -0.000000 0.000000\n0.000000 7.400856 1.081372\n-0.000000 -0.033386 7.565818\nTm Sb O\n4 4 16\ndirect\n0.726703 0.613443 0.143340 Tm\n0.273296 0.386558 0.856660 Tm\n0.773296 0.113442 0.143340 Tm\n0.226703 0.886558 0.856660 Tm\n0.769329 0.189590 0.663477 Sb\n0.230670 0.810411 0.336523 Sb\n0.269329 0.310410 0.336524 Sb\n0.730670 0.689590 0.663476 Sb\n0.486860 0.115927 0.824495 O\n0.513139 0.884073 0.175505 O\n0.521010 0.673573 0.889790 O\n0.478989 0.326427 0.110210 O\n0.021010 0.826427 0.110210 O\n0.978989 0.173573 0.889790 O\n0.402510 0.812797 0.572076 O\n0.608669 0.435360 0.670495 O\n0.891330 0.935361 0.670495 O\n0.108669 0.064640 0.329505 O\n0.986860 0.384073 0.175505 O\n0.391331 0.564640 0.329505 O\n0.097490 0.312797 0.572076 O\n0.902509 0.687204 0.427924 O\n0.597490 0.187203 0.427924 O\n0.013139 0.615927 0.824495 O\n",
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{
"id": "jvasp-116494",
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"updated_at": "2022-09-04T14:38:43.381225Z",
"structure_string": "Mn4 B16\n1.0\n5.344391 0.000000 0.000000\n-0.000000 4.955090 2.305210\n-0.000000 0.014579 5.493928\nMn B\n4 16\ndirect\n0.999776 0.729482 0.276348 Mn\n0.499776 0.270518 0.223653 Mn\n0.000224 0.270518 0.723653 Mn\n0.500224 0.729482 0.776348 Mn\n0.631287 0.162227 0.658254 B\n0.131287 0.837774 0.841746 B\n0.368433 0.329862 0.826323 B\n0.868433 0.670139 0.673678 B\n0.631567 0.670139 0.173678 B\n0.131567 0.329861 0.326323 B\n0.314485 0.636042 0.138004 B\n0.685514 0.363958 0.861997 B\n0.868713 0.162226 0.158254 B\n0.185514 0.636043 0.638004 B\n0.320290 0.130759 0.627501 B\n0.820290 0.869241 0.872499 B\n0.679710 0.869241 0.372499 B\n0.179710 0.130759 0.127501 B\n0.814485 0.363958 0.361996 B\n0.368713 0.837774 0.341746 B\n",
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{
"id": "jvasp-113030",
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"updated_at": "2022-09-04T14:38:43.631102Z",
"structure_string": "Cu4 Te4 Se4 I4\n1.0\n4.795132 0.000000 0.000000\n-0.000000 7.714241 3.677584\n0.000000 0.119312 12.845589\nCu Te Se I\n4 4 4 4\ndirect\n0.878796 0.795497 0.253810 Cu\n0.121203 0.204502 0.746190 Cu\n0.378796 0.204502 0.246190 Cu\n0.621203 0.795497 0.753810 Cu\n0.503756 0.713081 0.144658 Te\n0.496244 0.286918 0.855342 Te\n0.003756 0.286918 0.355342 Te\n0.996243 0.713081 0.644658 Te\n0.726645 0.426432 0.152432 Se\n0.273355 0.573567 0.847568 Se\n0.226645 0.573568 0.347568 Se\n0.773355 0.426432 0.652432 Se\n0.639947 0.904846 0.393862 I\n0.360052 0.095154 0.606138 I\n0.139948 0.095154 0.106138 I\n0.860052 0.904846 0.893862 I\n",
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{
"id": "jvasp-112838",
"created_at": "2022-09-04T14:38:43.753253Z",
"updated_at": "2022-09-04T14:38:43.753274Z",
"structure_string": "V4 F20\n1.0\n9.982040 0.000000 0.000000\n-0.000000 5.007231 1.272452\n-0.000000 -0.032827 6.156328\nV F\n4 20\ndirect\n0.952175 0.579495 0.734234 V\n0.452175 0.420504 0.765766 V\n0.547825 0.579495 0.234234 V\n0.047825 0.420504 0.265766 V\n0.639176 0.281821 0.298051 F\n0.418556 0.369468 0.086298 F\n0.582522 0.187386 0.809807 F\n0.319298 0.197456 0.813231 F\n0.860824 0.281821 0.798051 F\n0.418876 0.364806 0.468741 F\n0.081444 0.369468 0.586299 F\n0.918876 0.635193 0.031259 F\n0.081124 0.364806 0.968741 F\n0.581124 0.635193 0.531260 F\n0.180702 0.197456 0.313231 F\n0.139176 0.718178 0.201949 F\n0.680702 0.802543 0.186769 F\n0.417478 0.812613 0.190193 F\n0.581444 0.630531 0.913702 F\n0.360824 0.718178 0.701949 F\n0.819298 0.802543 0.686769 F\n0.082522 0.812612 0.690193 F\n0.918556 0.630531 0.413702 F\n0.917478 0.187387 0.309807 F\n",
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{
"id": "jvasp-112737",
"created_at": "2022-09-04T14:38:43.681374Z",
"updated_at": "2022-09-04T14:38:43.681392Z",
"structure_string": "Li12 C4 N8\n1.0\n4.632535 -0.000000 -1.892578\n0.000000 6.750165 0.000000\n-0.010025 -0.000000 6.776525\nLi C N\n12 4 8\ndirect\n0.253094 0.027509 0.995623 Li\n0.251009 0.699895 0.179036 Li\n0.251008 0.800104 0.679036 Li\n0.748989 0.300105 0.820962 Li\n0.254564 0.017276 0.370859 Li\n0.745434 0.517276 0.129140 Li\n0.748990 0.199895 0.320962 Li\n0.254564 0.482723 0.870859 Li\n0.253095 0.472491 0.495624 Li\n0.746904 0.972491 0.004375 Li\n0.746903 0.527508 0.504375 Li\n0.745434 0.982723 0.629139 Li\n0.842908 0.863948 0.370415 C\n0.157091 0.363948 0.129584 C\n0.157090 0.136051 0.629584 C\n0.842907 0.636051 0.870414 C\n0.001389 0.709688 0.371369 N\n0.425639 0.074227 0.720621 N\n0.574358 0.574227 0.779377 N\n0.574359 0.925772 0.279377 N\n0.425640 0.425772 0.220622 N\n-0.001390 0.290311 0.628630 N\n0.001388 0.790311 0.871369 N\n-0.001389 0.209688 0.128630 N\n",
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{
"id": "jvasp-116549",
"created_at": "2022-09-04T14:38:43.874083Z",
"updated_at": "2022-09-04T14:38:43.874111Z",
"structure_string": "Pt2 N8 Cl8 O4\n1.0\n7.915230 -0.000000 0.000000\n0.000000 7.617795 0.013488\n-0.000000 -0.657092 7.833582\nPt N Cl O\n2 8 8 4\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.488175 0.183392 0.346476 N\n-0.011825 0.816608 0.153524 N\n0.511825 0.816608 0.653524 N\n0.011825 0.183392 0.846476 N\n0.483724 0.285880 0.253279 N\n0.983724 0.714120 0.246721 N\n0.516276 0.714120 0.746721 N\n0.016276 0.285880 0.753279 N\n0.710939 0.481031 0.009898 Cl\n0.210939 0.518968 0.490102 Cl\n0.289061 0.518968 -0.009898 Cl\n0.789061 0.481032 0.509898 Cl\n0.792146 0.022414 0.500048 Cl\n0.207855 -0.022414 0.499952 Cl\n0.292145 -0.022414 -0.000048 Cl\n0.707855 0.022414 0.000048 Cl\n0.677944 0.582598 0.382144 O\n0.322056 0.417401 0.617856 O\n0.822056 0.582598 0.882144 O\n0.177944 0.417401 0.117856 O\n",
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{
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"created_at": "2022-09-04T14:38:44.497614Z",
"updated_at": "2022-09-04T14:38:44.497649Z",
"structure_string": "La4 Ti2 Cu2 O12\n1.0\n5.722880 0.000000 0.000000\n-0.000000 4.548112 3.259885\n-0.000000 0.005603 9.574178\nLa Ti Cu O\n4 2 2 12\ndirect\n0.547448 0.741972 0.749519 La\n0.047448 0.258026 0.750482 La\n0.452552 0.258026 0.250482 La\n0.952552 0.741973 0.249518 La\n0.500000 0.499999 0.500000 Ti\n0.000000 0.500000 -0.000000 Ti\n0.500000 0.000000 -0.000000 Cu\n-0.000000 -0.000000 0.500000 Cu\n0.694233 0.260004 0.457401 O\n0.194233 0.739995 0.042599 O\n0.716954 0.649630 0.044534 O\n0.216954 0.350369 0.455466 O\n0.305767 0.739995 0.542599 O\n0.477412 0.171257 0.746497 O\n0.522588 0.828742 0.253503 O\n0.022588 0.171257 0.246497 O\n0.783047 0.649629 0.544534 O\n0.977412 0.828742 0.753503 O\n0.805767 0.260004 0.957401 O\n0.283046 0.350369 0.955466 O\n",
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{
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"structure_string": "Rb12 Fe4 S12\n1.0\n12.786297 0.000000 0.000000\n-0.000000 6.324883 4.772149\n-0.000000 0.043940 10.245245\nRb Fe S\n12 4 12\ndirect\n0.925193 0.639338 0.612385 Rb\n0.425193 0.360662 0.887615 Rb\n0.074807 0.360662 0.387615 Rb\n0.574807 0.639338 0.112385 Rb\n0.635840 0.611934 0.514276 Rb\n0.135840 0.388065 0.985724 Rb\n0.364161 0.388065 0.485724 Rb\n0.864161 0.611934 0.014276 Rb\n0.810875 0.126769 0.576747 Rb\n0.310875 0.873230 0.923252 Rb\n0.189125 0.873230 0.423253 Rb\n0.689125 0.126769 0.076748 Rb\n0.945075 0.939003 0.148692 Fe\n0.445075 0.060997 0.351308 Fe\n0.054925 0.060997 0.851307 Fe\n0.554925 0.939003 0.648692 Fe\n0.110495 0.866882 0.117003 S\n0.610495 0.133117 0.382997 S\n0.889506 0.133117 0.882996 S\n0.389506 0.866882 0.617003 S\n0.052260 0.882207 0.746304 S\n0.552260 0.117793 0.753696 S\n0.947740 0.117793 0.253696 S\n0.447740 0.882207 0.246304 S\n0.660045 0.652740 0.801817 S\n0.160045 0.347260 0.698182 S\n0.339956 0.347260 0.198182 S\n0.839956 0.652740 0.301818 S\n",
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{
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"structure_string": "Li2 V6 O4 F12\n1.0\n10.138688 -0.000009 -1.207935\n-0.000007 4.644055 -0.000011\n0.013140 -0.000001 5.503052\nLi V O F\n2 6 4 12\ndirect\n0.000001 -0.000001 0.000001 Li\n0.499999 0.499999 -0.000002 Li\n0.000000 0.500003 0.500001 V\n0.247414 0.980482 0.729018 V\n0.252585 0.480481 0.270985 V\n0.500000 0.000001 0.499997 V\n0.747415 0.519520 0.729015 V\n0.752585 0.019520 0.270982 V\n0.674369 0.813284 0.523869 O\n0.825631 0.313283 0.476129 O\n0.174369 0.686717 0.523869 O\n0.325632 0.186713 0.476131 O\n0.927321 0.699394 0.779964 F\n0.076074 0.187264 0.719685 F\n0.072678 0.300608 0.220038 F\n0.181018 0.789175 0.024965 F\n0.318982 0.289177 0.975035 F\n0.427322 0.800607 0.779962 F\n0.423926 0.687263 0.280313 F\n0.576076 0.312737 0.719684 F\n0.572680 0.199392 0.220035 F\n0.681019 0.710825 0.024964 F\n0.818981 0.210825 0.975035 F\n0.923924 0.812738 0.280315 F\n",
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"structure_string": "Na4 V4 F16\n1.0\n5.326011 0.000000 0.000000\n-0.000000 7.346476 1.519046\n-0.000000 -0.146646 7.861626\nNa V F\n4 4 16\ndirect\n0.217818 0.884569 0.359957 Na\n0.717818 0.615432 0.640044 Na\n0.782182 0.115431 0.640044 Na\n0.282182 0.384568 0.359957 Na\n0.739859 0.699148 0.170548 V\n0.239860 0.800852 0.829454 V\n0.260140 0.300852 0.829453 V\n0.760140 0.199148 0.170547 V\n0.524140 0.881476 0.692687 F\n0.024141 0.618524 0.307314 F\n0.955268 0.187182 0.376615 F\n0.455269 0.312818 0.623386 F\n0.044731 0.812818 0.623386 F\n0.544731 0.687182 0.376615 F\n0.064039 0.297330 0.041717 F\n0.632240 0.447740 0.169945 F\n0.935962 0.702670 0.958284 F\n0.435961 0.797330 0.041717 F\n0.975859 0.381476 0.692687 F\n0.132240 0.052260 0.830056 F\n0.367760 0.552260 0.830056 F\n0.867760 0.947740 0.169945 F\n0.564039 0.202670 0.958284 F\n0.475859 0.118524 0.307314 F\n",
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{
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"created_at": "2022-09-04T14:38:44.318584Z",
"updated_at": "2022-09-04T14:38:44.318602Z",
"structure_string": "Er4 Si8 Mo6\n1.0\n6.905470 -0.000000 0.000000\n-0.000000 6.364881 2.190405\n0.000000 0.004895 6.848115\nEr Si Mo\n4 8 6\ndirect\n0.670163 0.439185 0.190644 Er\n0.170164 0.060816 0.809356 Er\n0.329836 0.560816 0.809356 Er\n0.829836 0.939185 0.190643 Er\n0.632157 0.628988 0.503846 Si\n0.132157 0.871013 0.496154 Si\n0.367843 0.371013 0.496154 Si\n0.867843 0.128988 0.503846 Si\n0.544096 0.865737 0.910605 Si\n0.955904 0.365737 0.910606 Si\n0.455904 0.134264 0.089394 Si\n0.044096 0.634264 0.089394 Si\n0.837249 0.748824 0.751526 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.162751 0.251176 0.248473 Mo\n0.662751 0.248824 0.751527 Mo\n0.337249 0.751176 0.248473 Mo\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Er",
"Si",
"Mo"
],
"chemical_system": "Er-Mo-Si",
"density": 8.108295713779803,
"density_atomic": 0.05981702008502329,
"volume": 300.9176982473381,
"volume_molar": 10.067604089003751,
"formula_full": "Er4 Si8 Mo6",
"formula_reduced": "Er2Si4Mo3",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 4.298385788888888,
"spacegroup": 14
}
]
}