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{
"id": "mp-1191047",
"created_at": "2022-09-04T14:44:56.283025Z",
"structure_string": "Tb6 Ru2 O14\n1.0\n3.665708 -5.281640 0.000000\n3.665708 5.281640 0.000000\n0.000000 0.000000 7.429670\nTb Ru O\n6 2 14\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.521412 0.073942 0.250000 Tb\n0.926058 0.478588 0.750000 Tb\n0.478588 0.926058 0.750000 Tb\n0.073942 0.521412 0.250000 Tb\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.436953 0.180771 0.538790 O\n0.819229 0.563047 0.461210 O\n0.436953 0.180771 0.961210 O\n0.819229 0.563047 0.038790 O\n0.563047 0.819229 0.461210 O\n0.180771 0.436953 0.538790 O\n0.563047 0.819229 0.038790 O\n0.180771 0.436953 0.961210 O\n0.157049 0.891224 0.250000 O\n0.108776 0.842951 0.750000 O\n0.842951 0.108776 0.750000 O\n0.891224 0.157049 0.250000 O\n0.410677 0.410677 0.250000 O\n0.589323 0.589323 0.750000 O\n",
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{
"id": "mp-1102933",
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"structure_string": "U4 Ni4 Ge4\n1.0\n4.297325 0.000000 0.000000\n0.000000 6.844607 0.000000\n0.000000 0.000000 7.102326\nU Ni Ge\n4 4 4\ndirect\n0.250000 0.982510 0.799703 U\n0.250000 0.482510 0.700297 U\n0.750000 0.017490 0.200297 U\n0.750000 0.517490 0.299703 U\n0.250000 0.190848 0.421055 Ni\n0.250000 0.690848 0.078945 Ni\n0.750000 0.809152 0.578945 Ni\n0.750000 0.309152 0.921055 Ni\n0.250000 0.805045 0.407942 Ge\n0.250000 0.305045 0.092058 Ge\n0.750000 0.194955 0.592058 Ge\n0.750000 0.694955 0.907942 Ge\n",
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"formula_full": "U4 Ni4 Ge4",
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"energy": -91.36017306,
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"updated_at": "2021-11-28T01:36:45.393000Z",
"spacegroup": 62
},
{
"id": "mp-1102525",
"created_at": "2022-09-04T14:44:58.057693Z",
"structure_string": "Sc4 Si4 Ru4\n1.0\n4.135219 0.000000 0.000000\n0.000000 6.652165 0.000000\n0.000000 0.000000 7.073499\nSc Si Ru\n4 4 4\ndirect\n0.250000 0.998452 0.314427 Sc\n0.250000 0.498452 0.185573 Sc\n0.750000 0.001548 0.685573 Sc\n0.750000 0.501548 0.814427 Sc\n0.250000 0.293541 0.613533 Si\n0.250000 0.793541 0.886467 Si\n0.750000 0.706459 0.386467 Si\n0.750000 0.206459 0.113533 Si\n0.250000 0.158335 0.939674 Ru\n0.250000 0.658335 0.560326 Ru\n0.750000 0.841665 0.060326 Ru\n0.750000 0.341665 0.439674 Ru\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ru-Sc-Si",
"density": 5.943475849735917,
"density_atomic": 0.06167162928379344,
"volume": 194.57893587957236,
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"formula_full": "Sc4 Si4 Ru4",
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},
{
"id": "mp-1200565",
"created_at": "2022-09-04T14:44:56.727268Z",
"structure_string": "Pu8 P16 H32 C8 O56\n1.0\n8.796022 0.000000 0.000000\n0.000000 11.418462 0.000000\n0.000000 0.000000 13.863695\nPu P H C O\n8 16 32 8 56\ndirect\n0.338233 0.274827 0.646963 Pu\n0.838233 0.225173 0.353037 Pu\n0.661767 0.774827 0.853037 Pu\n0.161767 0.725173 0.146963 Pu\n0.661767 0.725173 0.353037 Pu\n0.161767 0.774827 0.646963 Pu\n0.338233 0.225173 0.146963 Pu\n0.838233 0.274827 0.853037 Pu\n0.000378 0.474365 0.674582 P\n0.500378 0.025635 0.325418 P\n0.999622 0.974365 0.825418 P\n0.499622 0.525635 0.174582 P\n0.999622 0.525635 0.325418 P\n0.499622 0.974365 0.674582 P\n0.000378 0.025635 0.174582 P\n0.500378 0.474365 0.825418 P\n0.752689 0.306007 0.597508 P\n0.252689 0.193993 0.402492 P\n0.247311 0.806007 0.902492 P\n0.747311 0.693993 0.097508 P\n0.247311 0.693993 0.402492 P\n0.747311 0.806007 0.597508 P\n0.752689 0.193993 0.097508 P\n0.252689 0.306007 0.902492 P\n0.751417 0.512975 0.622310 H\n0.251417 0.987025 0.377690 H\n0.248583 0.012975 0.877690 H\n0.748583 0.487025 0.122310 H\n0.248583 0.487025 0.377690 H\n0.748583 0.012975 0.622310 H\n0.751417 0.987025 0.122310 H\n0.251417 0.512975 0.877690 H\n0.864852 0.475697 0.522045 H\n0.364852 0.024303 0.477955 H\n0.135148 0.975697 0.977955 H\n0.635148 0.524303 0.022045 H\n0.135148 0.524303 0.477955 H\n0.635148 0.975697 0.522045 H\n0.864852 0.024303 0.022045 H\n0.364852 0.475697 0.977955 H\n0.100886 0.072252 0.646273 H\n0.600886 0.427748 0.353727 H\n0.899114 0.572252 0.853727 H\n0.399114 0.927748 0.146273 H\n0.899114 0.927748 0.353727 H\n0.399114 0.572252 0.646273 H\n0.100886 0.427748 0.146273 H\n0.600886 0.072252 0.853727 H\n0.079230 0.153673 0.549153 H\n0.579230 0.346327 0.450847 H\n0.920770 0.653673 0.950847 H\n0.420770 0.846327 0.049153 H\n0.920770 0.846327 0.450847 H\n0.420770 0.653673 0.549153 H\n0.079230 0.346327 0.049153 H\n0.579230 0.153673 0.950847 H\n0.838066 0.450885 0.596635 C\n0.338066 0.049115 0.403365 C\n0.161934 0.950885 0.903365 C\n0.661934 0.549115 0.096635 C\n0.161934 0.549115 0.403365 C\n0.661934 0.950885 0.596635 C\n0.838066 0.049115 0.096635 C\n0.338066 0.450885 0.903365 C\n0.947427 0.447322 0.778404 O\n0.447427 0.052678 0.221596 O\n0.052573 0.947322 0.721596 O\n0.552573 0.552678 0.278404 O\n0.052573 0.552678 0.221596 O\n0.552573 0.947322 0.778404 O\n0.947427 0.052678 0.278404 O\n0.447427 0.447322 0.721596 O\n0.043818 0.605466 0.665258 O\n0.543818 0.894534 0.334742 O\n0.956182 0.105466 0.834742 O\n0.456182 0.394534 0.165258 O\n0.956182 0.394534 0.334742 O\n0.456182 0.105466 0.665258 O\n0.043818 0.894534 0.165258 O\n0.543818 0.605466 0.834742 O\n0.135012 0.397882 0.640549 O\n0.635012 0.102118 0.359451 O\n0.864988 0.897882 0.859451 O\n0.364988 0.602118 0.140549 O\n0.864988 0.602118 0.359451 O\n0.364988 0.897882 0.640549 O\n0.135012 0.102118 0.140549 O\n0.635012 0.397882 0.859451 O\n0.782666 0.250753 0.698258 O\n0.282666 0.249247 0.301742 O\n0.217334 0.750753 0.801742 O\n0.717334 0.749247 0.198258 O\n0.217334 0.749247 0.301742 O\n0.717334 0.750753 0.698258 O\n0.782666 0.249247 0.198258 O\n0.282666 0.250753 0.801742 O\n0.826397 0.230394 0.517498 O\n0.326397 0.269606 0.482502 O\n0.173603 0.730394 0.982502 O\n0.673603 0.769606 0.017498 O\n0.173603 0.769606 0.482502 O\n0.673603 0.730394 0.517498 O\n0.826397 0.269606 0.017498 O\n0.326397 0.230394 0.982502 O\n0.581788 0.320167 0.578103 O\n0.081788 0.179833 0.421897 O\n0.418212 0.820167 0.921897 O\n0.918212 0.679833 0.078103 O\n0.418212 0.679833 0.421897 O\n0.918212 0.820167 0.578103 O\n0.581788 0.179833 0.078103 O\n0.081788 0.320167 0.921897 O\n0.134499 0.143872 0.611550 O\n0.634499 0.356128 0.388450 O\n0.865501 0.643872 0.888450 O\n0.365501 0.856128 0.111550 O\n0.865501 0.856128 0.388450 O\n0.365501 0.643872 0.611550 O\n0.134499 0.356128 0.111550 O\n0.634499 0.143872 0.888450 O\n",
"nsites": 120,
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"elements": [
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"P",
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],
"chemical_system": "C-H-O-P-Pu",
"density": 4.140394041132041,
"density_atomic": 0.08618036573582462,
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"formula_full": "Pu8 P16 H32 C8 O56",
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"energy": -902.22429871,
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"spacegroup": 61
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{
"id": "mp-19265",
"created_at": "2022-09-04T14:45:02.898024Z",
"structure_string": "Dy4 Ni4 O12\n1.0\n5.211736 0.000000 0.000000\n0.000000 5.622697 0.000000\n0.000000 0.000000 7.453415\nDy Ni O\n4 4 12\ndirect\n0.021193 0.922447 0.750000 Dy\n0.521193 0.577553 0.250000 Dy\n0.478807 0.422447 0.750000 Dy\n0.978807 0.077553 0.250000 Dy\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.696959 0.307688 0.447998 O\n0.196959 0.192312 0.552002 O\n0.803041 0.807688 0.052002 O\n0.303041 0.692312 0.947998 O\n0.303041 0.692312 0.552002 O\n0.803041 0.807688 0.447998 O\n0.196959 0.192312 0.947998 O\n0.696959 0.307688 0.052002 O\n0.104596 0.469459 0.250000 O\n0.604596 0.030541 0.750000 O\n0.395404 0.969459 0.250000 O\n0.895404 0.530541 0.750000 O\n",
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{
"id": "mp-22908",
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"structure_string": "Bi4 Cl12\n1.0\n6.788165 0.000000 0.000000\n0.000000 8.373192 0.000000\n0.000000 0.000000 8.815092\nBi Cl\n4 12\ndirect\n0.488260 0.544814 0.750000 Bi\n0.511740 0.455186 0.250000 Bi\n0.011740 0.044814 0.750000 Bi\n0.988260 0.955186 0.250000 Bi\n0.633254 0.336992 0.939521 Cl\n0.366746 0.663008 0.439521 Cl\n0.866746 0.836992 0.939521 Cl\n0.133254 0.163008 0.439521 Cl\n0.649637 0.070561 0.250000 Cl\n0.350363 0.929439 0.750000 Cl\n0.850363 0.570561 0.250000 Cl\n0.149637 0.429439 0.750000 Cl\n0.133254 0.163008 0.060479 Cl\n0.866746 0.836992 0.560479 Cl\n0.366746 0.663008 0.060479 Cl\n0.633254 0.336992 0.560479 Cl\n",
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{
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{
"id": "mp-1105634",
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"structure_string": "Ni5 As2 O12\n1.0\n4.429932 4.704168 0.000000\n-4.429932 4.704168 0.000000\n0.000000 0.605245 5.083348\nNi As O\n5 2 12\ndirect\n0.177067 0.822933 0.000000 Ni\n0.822933 0.177067 0.000000 Ni\n0.337687 0.662313 0.500000 Ni\n0.662313 0.337687 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.683884 0.683884 0.946672 As\n0.316116 0.316116 0.053328 As\n0.210721 0.528649 0.876476 O\n0.528649 0.210721 0.876476 O\n0.789279 0.471351 0.123524 O\n0.471351 0.789279 0.123524 O\n0.872242 0.872242 0.889969 O\n0.127758 0.127758 0.110031 O\n0.623345 0.623345 0.636855 O\n0.376655 0.376655 0.363145 O\n0.077161 0.742417 0.358790 O\n0.742417 0.077161 0.358790 O\n0.922839 0.257583 0.641210 O\n0.257583 0.922839 0.641210 O\n",
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{
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