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{
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{
"id": "mp-1184346",
"created_at": "2022-09-04T14:42:24.016529Z",
"structure_string": "Fe2 Hg6\n1.0\n3.217163 -5.572289 0.000000\n3.217163 5.572289 0.000000\n0.000000 0.000000 4.608348\nFe Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.174438 0.348876 0.250000 Hg\n0.651124 0.825562 0.250000 Hg\n0.174438 0.825562 0.250000 Hg\n0.825562 0.651124 0.750000 Hg\n0.348876 0.174438 0.750000 Hg\n0.825562 0.174438 0.750000 Hg\n",
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{
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"structure_string": "Li3 V3 Fe3 P6 H6 O30\n1.0\n5.305109 0.000000 0.000000\n-2.556019 6.963572 0.000000\n-0.551544 -1.787971 14.608154\nLi V Fe P H O\n3 3 3 6 6 30\ndirect\n0.078609 0.489315 0.643319 Li\n0.587488 0.177269 0.021769 Li\n0.746180 0.155058 0.311060 Li\n0.333265 0.333211 0.833058 V\n0.666521 0.666684 0.166299 V\n0.999485 0.996731 0.501623 V\n0.334703 0.339679 0.334356 Fe\n0.666939 0.673183 0.668260 Fe\n0.997166 0.991359 0.997302 Fe\n0.019867 0.375196 0.150500 P\n0.312434 0.957383 0.182007 P\n0.354717 0.710100 0.484334 P\n0.642927 0.287320 0.516366 P\n0.690697 0.046541 0.816632 P\n0.975188 0.619139 0.849408 P\n0.045129 0.983811 0.332038 H\n0.288560 0.348837 0.001830 H\n0.376214 0.317232 0.664129 H\n0.643513 0.679333 0.335962 H\n0.689358 0.653233 0.996606 H\n0.977076 0.013017 0.670618 H\n0.068258 0.826453 0.897871 O\n0.032840 0.836926 0.213957 O\n0.148972 0.806866 0.457700 O\n0.300959 0.971809 0.078878 O\n0.031326 0.360813 0.253831 O\n0.184553 0.524805 0.875703 O\n0.366537 0.696834 0.587885 O\n0.043828 0.092810 0.376501 O\n0.265037 0.506138 0.432038 O\n0.299798 0.496476 0.118955 O\n0.287524 0.239364 0.957194 O\n0.527825 0.870086 0.211020 O\n0.378932 0.427023 0.709186 O\n0.597962 0.839152 0.768354 O\n0.634743 0.832035 0.452113 O\n0.363827 0.171989 0.550848 O\n0.411379 0.160446 0.237509 O\n0.602870 0.572083 0.285749 O\n0.481577 0.141331 0.790677 O\n0.730869 0.760873 0.047003 O\n0.697363 0.502997 0.885156 O\n0.743694 0.493489 0.568149 O\n0.934093 0.905115 0.620163 O\n0.617631 0.282465 0.411727 O\n0.804759 0.463050 0.121950 O\n0.947946 0.613377 0.744526 O\n0.717376 0.052065 0.921476 O\n0.860421 0.201837 0.545224 O\n0.968886 0.162948 0.781201 O\n0.921820 0.172484 0.095208 O\n",
"nsites": 51,
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"volume": 539.661853158703,
"volume_molar": 6.372391455929726,
"formula_full": "Li3 V3 Fe3 P6 H6 O30",
"formula_reduced": "LiVFeP2(HO5)2",
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"spacegroup": 1
},
{
"id": "mp-3275",
"created_at": "2022-09-04T14:42:23.991437Z",
"structure_string": "Pr2 Fe2 Si4\n1.0\n2.064056 -8.530699 0.000000\n2.064056 8.530699 0.000000\n0.000000 0.000000 4.033255\nPr Fe Si\n2 2 4\ndirect\n0.107412 0.892588 0.250000 Pr\n0.892588 0.107412 0.750000 Pr\n0.250329 0.749671 0.750000 Fe\n0.749671 0.250329 0.250000 Fe\n0.310009 0.689991 0.250000 Si\n0.689991 0.310009 0.750000 Si\n0.537910 0.462090 0.750000 Si\n0.462090 0.537910 0.250000 Si\n",
"nsites": 8,
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"density_atomic": 0.05632461295126481,
"volume": 142.0338211098236,
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"formula_full": "Pr2 Fe2 Si4",
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{
"id": "mp-1215303",
"created_at": "2022-09-04T14:42:23.997901Z",
"structure_string": "Zr3 Mo3 W3 O24\n1.0\n6.760537 -4.978900 0.000000\n6.760537 4.978900 0.000000\n3.093751 0.000000 7.805320\nZr Mo W O\n3 3 3 24\ndirect\n0.003057 0.003057 0.003057 Zr\n0.295051 0.295051 0.295051 Zr\n0.703551 0.703551 0.703551 Zr\n0.260332 0.573171 0.861814 Mo\n0.573171 0.861814 0.260332 Mo\n0.861814 0.260332 0.573171 Mo\n0.734810 0.433623 0.138477 W\n0.433623 0.138477 0.734810 W\n0.138477 0.734810 0.433623 W\n0.813664 0.448189 0.308505 O\n0.448189 0.308505 0.813664 O\n0.308505 0.813664 0.448189 O\n0.187214 0.556299 0.689080 O\n0.556299 0.689080 0.187214 O\n0.689080 0.187214 0.556299 O\n0.530128 0.371191 0.198219 O\n0.371191 0.198219 0.530128 O\n0.198219 0.530128 0.371191 O\n0.464805 0.628992 0.804094 O\n0.628992 0.804094 0.464805 O\n0.804094 0.464805 0.628992 O\n0.787161 0.580878 0.926897 O\n0.580878 0.926897 0.787161 O\n0.926897 0.787161 0.580878 O\n0.213240 0.421604 0.067919 O\n0.421604 0.067919 0.213240 O\n0.067919 0.213240 0.421604 O\n0.878790 0.232907 0.083050 O\n0.232907 0.083050 0.878790 O\n0.083050 0.878790 0.232907 O\n0.118206 0.769110 0.915971 O\n0.769110 0.915971 0.118206 O\n0.915971 0.118206 0.769110 O\n",
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"formula_full": "Zr3 Mo3 W3 O24",
"formula_reduced": "ZrMoWO8",
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"energy": -298.45419345,
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"spacegroup": 146
},
{
"id": "mp-1206554",
"created_at": "2022-09-04T14:42:24.017860Z",
"structure_string": "Tb4 Mg2 Ni4\n1.0\n7.284937 0.000000 0.000000\n0.000000 7.284937 0.000000\n0.000000 0.000000 3.765412\nTb Mg Ni\n4 2 4\ndirect\n0.674231 0.174231 0.500000 Tb\n0.325769 0.825769 0.500000 Tb\n0.174231 0.325769 0.500000 Tb\n0.825769 0.674231 0.500000 Tb\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.119101 0.619101 0.000000 Ni\n0.880899 0.380899 0.000000 Ni\n0.619101 0.880899 0.000000 Ni\n0.380899 0.119101 0.000000 Ni\n",
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],
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"volume": 199.83157117531601,
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"formula_full": "Tb4 Mg2 Ni4",
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{
"id": "mp-1029572",
"created_at": "2022-09-04T14:42:24.019979Z",
"structure_string": "Ca16 Ti16 N32\n1.0\n4.996940 0.000000 0.000000\n0.000000 10.065231 0.000000\n0.000000 0.000000 17.152658\nCa Ti N\n16 16 32\ndirect\n0.740753 0.996625 0.437416 Ca\n0.240753 0.503375 0.562584 Ca\n0.259247 0.496625 0.062584 Ca\n0.759247 0.003375 0.937416 Ca\n0.259247 0.003375 0.562584 Ca\n0.759247 0.496625 0.437416 Ca\n0.740753 0.503375 0.937416 Ca\n0.240753 0.996625 0.062584 Ca\n0.751655 0.252632 0.312569 Ca\n0.251655 0.247368 0.687431 Ca\n0.248345 0.752632 0.187431 Ca\n0.748345 0.747368 0.812569 Ca\n0.248345 0.747368 0.687431 Ca\n0.748345 0.752632 0.312569 Ca\n0.751655 0.247368 0.812569 Ca\n0.251655 0.252632 0.187431 Ca\n0.701437 0.022728 0.187419 Ti\n0.201437 0.477272 0.812581 Ti\n0.298563 0.522728 0.312581 Ti\n0.798563 0.977272 0.687419 Ti\n0.298563 0.977272 0.812581 Ti\n0.798563 0.522728 0.187419 Ti\n0.701437 0.477272 0.687419 Ti\n0.201437 0.022728 0.312581 Ti\n0.789272 0.272748 0.062130 Ti\n0.289272 0.227252 0.937870 Ti\n0.210728 0.772748 0.437870 Ti\n0.710728 0.727252 0.562130 Ti\n0.210728 0.727252 0.937870 Ti\n0.710728 0.772748 0.062130 Ti\n0.789272 0.227252 0.562130 Ti\n0.289272 0.272748 0.437870 Ti\n0.674899 0.498871 0.298259 N\n0.174899 0.001129 0.701741 N\n0.325101 0.998871 0.201741 N\n0.825101 0.501129 0.798259 N\n0.325101 0.501129 0.701741 N\n0.825101 0.998871 0.298259 N\n0.674899 0.001129 0.798259 N\n0.174899 0.498871 0.201741 N\n0.668298 0.255882 0.451912 N\n0.168298 0.244118 0.548088 N\n0.331702 0.755882 0.048088 N\n0.831702 0.744118 0.951912 N\n0.331702 0.744118 0.548088 N\n0.831702 0.755882 0.451912 N\n0.668298 0.244118 0.951912 N\n0.168298 0.255882 0.048088 N\n0.746259 0.459706 0.076910 N\n0.246259 0.040294 0.923090 N\n0.253741 0.959706 0.423090 N\n0.753741 0.540294 0.576910 N\n0.253741 0.540294 0.923090 N\n0.753741 0.959706 0.076910 N\n0.746259 0.040294 0.576910 N\n0.246259 0.459706 0.423090 N\n0.733416 0.210006 0.172612 N\n0.233416 0.289994 0.827388 N\n0.266584 0.710006 0.327388 N\n0.766584 0.789994 0.672612 N\n0.266584 0.789994 0.827388 N\n0.766584 0.710006 0.172612 N\n0.733416 0.289994 0.672612 N\n0.233416 0.210006 0.327388 N\n",
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"formula_full": "Ca16 Ti16 N32",
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"spacegroup": 61
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{
"id": "mp-1185270",
"created_at": "2022-09-04T14:42:24.020457Z",
"structure_string": "Li1 Np1 Rh2\n1.0\n0.000000 3.210511 3.210511\n3.210511 0.000000 3.210511\n3.210511 3.210511 0.000000\nLi Np Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Np\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
"id": "mp-1021878",
"created_at": "2022-09-04T14:42:24.030663Z",
"structure_string": "Mg12 Cr2 Ni2\n1.0\n4.822669 0.000000 0.000000\n0.000000 6.065371 0.000000\n0.000000 0.000000 10.469677\nMg Cr Ni\n12 2 2\ndirect\n0.500000 0.248909 0.083226 Mg\n0.500000 0.751091 0.083226 Mg\n0.000000 0.244848 0.910965 Mg\n0.000000 0.755152 0.910965 Mg\n0.000000 0.500000 0.174886 Mg\n0.000000 0.500000 0.671201 Mg\n0.500000 0.748909 0.583226 Mg\n0.500000 0.251091 0.583226 Mg\n0.000000 0.744848 0.410965 Mg\n0.000000 0.255152 0.410965 Mg\n0.000000 0.000000 0.674886 Mg\n0.000000 0.000000 0.171201 Mg\n0.500000 0.500000 0.833049 Cr\n0.500000 0.000000 0.333049 Cr\n0.500000 0.500000 0.332486 Ni\n0.500000 0.000000 0.832486 Ni\n",
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"formula_full": "Mg12 Cr2 Ni2",
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{
"id": "mp-1189870",
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"structure_string": "Ca10 Ga6\n1.0\n-3.976943 3.976943 7.452622\n3.976943 -3.976943 7.452622\n3.976943 3.976943 -7.452622\nCa Ga\n10 6\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.529016 0.029016 0.848617 Ca\n0.180399 0.680399 0.151383 Ca\n0.029016 0.180399 0.500000 Ca\n0.680399 0.529016 0.500000 Ca\n0.470984 0.970984 0.151383 Ca\n0.819601 0.319601 0.848617 Ca\n0.970984 0.819601 0.500000 Ca\n0.319601 0.470984 0.500000 Ca\n0.250000 0.250000 0.000000 Ga\n0.750000 0.750000 0.000000 Ga\n0.888863 0.388863 0.277727 Ga\n0.111137 0.611137 0.722273 Ga\n0.388863 0.111137 0.500000 Ga\n0.611137 0.888863 0.500000 Ga\n",
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{
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}