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{
"id": "mp-1100461",
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{
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},
{
"id": "mp-1222922",
"created_at": "2022-09-04T14:46:12.941061Z",
"structure_string": "La1 Ce1\n1.0\n5.977445 -1.776426 0.000000\n5.977445 1.776426 0.000000\n5.449512 0.000000 3.031229\nLa Ce\n1 1\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Ce\n",
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},
{
"id": "mp-971857",
"created_at": "2022-09-04T14:46:20.241324Z",
"structure_string": "Zn3 C1\n1.0\n3.707000 0.000000 0.000000\n0.000000 3.707000 0.000000\n0.000000 0.000000 3.707000\nZn C\n3 1\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 C\n",
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},
{
"id": "mp-1038797",
"created_at": "2022-09-04T14:46:18.547820Z",
"structure_string": "Mg2 Cd4\n1.0\n1.649635 5.637006 0.000000\n-1.649635 5.637006 0.000000\n0.000000 1.524431 7.207220\nMg Cd\n2 4\ndirect\n0.614778 0.614778 0.272373 Mg\n0.941891 0.941891 0.614408 Mg\n0.000427 0.000427 0.002119 Cd\n0.335491 0.335491 0.338152 Cd\n0.663510 0.663510 0.660601 Cd\n0.277236 0.277236 0.945680 Cd\n",
"nsites": 6,
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"formula_full": "Mg2 Cd4",
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"spacegroup": 8
},
{
"id": "mp-1186286",
"created_at": "2022-09-04T14:46:13.007092Z",
"structure_string": "Nd6 Tm2\n1.0\n3.662060 -6.342873 0.000000\n3.662060 6.342873 0.000000\n0.000000 0.000000 5.950088\nNd Tm\n6 2\ndirect\n0.168006 0.336013 0.250000 Nd\n0.663987 0.831994 0.250000 Nd\n0.168006 0.831994 0.250000 Nd\n0.831994 0.663987 0.750000 Nd\n0.336013 0.168006 0.750000 Nd\n0.831994 0.168006 0.750000 Nd\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n",
"nsites": 8,
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"spacegroup": 194
},
{
"id": "mp-1181137",
"created_at": "2022-09-04T14:46:37.829756Z",
"structure_string": "Gd1 Fe5\n1.0\n2.542148 -4.403130 0.000000\n2.542148 4.403130 0.000000\n0.000000 0.000000 3.921372\nGd Fe\n1 5\ndirect\n0.000000 0.000000 0.000000 Gd\n0.333333 0.666667 0.000000 Fe\n0.666667 0.333333 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n",
"nsites": 6,
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"formula_full": "Gd1 Fe5",
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"spacegroup": 191
},
{
"id": "mp-760312",
"created_at": "2022-09-04T14:46:17.629144Z",
"structure_string": "V8 F40\n1.0\n18.177937 0.000000 0.000000\n0.000000 5.342822 0.000000\n0.000000 5.329660 7.779528\nV F\n8 40\ndirect\n0.121017 0.116048 0.121309 V\n0.375070 0.265296 0.973195 V\n0.621017 0.883952 0.378691 V\n0.875070 0.734704 0.526805 V\n0.124930 0.265296 0.473195 V\n0.378983 0.116048 0.621309 V\n0.624930 0.734704 0.026805 V\n0.878983 0.883952 0.878691 V\n0.355296 0.496617 0.523833 F\n0.149516 0.457075 0.566749 F\n0.136961 0.112812 0.940646 F\n0.356714 0.902862 0.152330 F\n0.597431 0.888314 0.164618 F\n0.904024 0.315175 0.741014 F\n0.289388 0.334698 0.867218 F\n0.208130 0.979978 0.220783 F\n0.524912 0.828067 0.407404 F\n0.970391 0.746885 0.489434 F\n0.470391 0.253115 0.010566 F\n0.024912 0.171933 0.092596 F\n0.708130 0.020022 0.279217 F\n0.789388 0.665302 0.632782 F\n0.404024 0.684825 0.758986 F\n0.097431 0.111686 0.335382 F\n0.856714 0.097138 0.347670 F\n0.636961 0.887188 0.559354 F\n0.649516 0.542925 0.933251 F\n0.855296 0.503383 0.976167 F\n0.144704 0.496617 0.023833 F\n0.350484 0.457075 0.066749 F\n0.363039 0.112812 0.440646 F\n0.143286 0.902862 0.652330 F\n0.902569 0.888314 0.664618 F\n0.595976 0.315175 0.241014 F\n0.210612 0.334698 0.367218 F\n0.291870 0.979978 0.720783 F\n0.975088 0.828067 0.907404 F\n0.529609 0.746885 0.989434 F\n0.029609 0.253115 0.510566 F\n0.475088 0.171933 0.592596 F\n0.791870 0.020022 0.779217 F\n0.710612 0.665302 0.132782 F\n0.095976 0.684825 0.258986 F\n0.402569 0.111686 0.835382 F\n0.643286 0.097138 0.847670 F\n0.863039 0.887188 0.059354 F\n0.850484 0.542925 0.433251 F\n0.644704 0.503383 0.476167 F\n",
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{
"id": "mp-30838",
"created_at": "2022-09-04T14:46:17.631641Z",
"structure_string": "Th4 Pd4\n1.0\n4.589621 0.000000 0.000000\n0.000000 5.897895 0.000000\n0.000000 0.000000 7.289618\nTh Pd\n4 4\ndirect\n0.250000 0.141411 0.178759 Th\n0.750000 0.858589 0.821241 Th\n0.750000 0.641411 0.321241 Th\n0.250000 0.358589 0.678759 Th\n0.250000 0.649761 0.046604 Pd\n0.750000 0.350239 0.953396 Pd\n0.750000 0.149761 0.453396 Pd\n0.250000 0.850239 0.546604 Pd\n",
"nsites": 8,
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"elements": [
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{
"id": "mp-1245130",
"created_at": "2022-09-04T14:46:11.321369Z",
"structure_string": "Ga50 N50\n1.0\n11.939984 -0.012749 -0.298196\n-0.007642 11.697984 -0.021025\n-0.284618 -0.012259 11.823826\nGa N\n50 50\ndirect\n0.795902 0.664889 0.615968 Ga\n0.260653 0.276557 0.358147 Ga\n0.969568 0.285210 0.862711 Ga\n0.717558 0.651659 0.333241 Ga\n0.468811 0.270468 0.318115 Ga\n0.577882 0.737288 0.631563 Ga\n0.674386 0.929637 0.712888 Ga\n0.121012 0.434229 0.413669 Ga\n0.733772 0.353278 0.285907 Ga\n0.956081 0.679018 0.005431 Ga\n0.885661 0.823545 0.840454 Ga\n0.045916 0.872512 0.097253 Ga\n0.580124 0.511901 0.799249 Ga\n0.727989 0.315047 0.982665 Ga\n0.033100 0.245957 0.479955 Ga\n0.432541 0.759377 0.969944 Ga\n0.789958 0.162357 0.383009 Ga\n0.579199 0.532989 0.042667 Ga\n0.846338 0.518568 0.147230 Ga\n0.088687 0.150643 0.742023 Ga\n0.026245 0.055902 0.286638 Ga\n0.299766 0.484119 0.243374 Ga\n0.051709 0.321651 0.227913 Ga\n0.523229 0.533861 0.244039 Ga\n0.393308 0.615730 0.767087 Ga\n0.479255 0.049756 0.323397 Ga\n0.219430 0.089942 0.156473 Ga\n0.095129 0.586336 0.242596 Ga\n0.016637 0.818254 0.603869 Ga\n0.807792 0.064689 0.831254 Ga\n0.066782 0.409743 0.032009 Ga\n0.440384 0.744649 0.323416 Ga\n0.227961 0.671022 0.888611 Ga\n0.083491 0.565135 0.580083 Ga\n0.562662 0.881765 0.170991 Ga\n0.077451 0.052040 0.928845 Ga\n0.686450 0.875725 0.419118 Ga\n0.688836 0.730907 0.117395 Ga\n0.296393 0.741694 0.546623 Ga\n0.127041 0.765980 0.368350 Ga\n0.933664 0.144929 0.053065 Ga\n0.841956 0.883190 0.274829 Ga\n0.259638 0.125176 0.508321 Ga\n0.009722 0.598308 0.788780 Ga\n0.326910 0.884839 0.115605 Ga\n0.218064 0.705010 0.114907 Ga\n0.026097 0.999620 0.510652 Ga\n0.272326 0.954256 0.382051 Ga\n0.922250 0.588092 0.406334 Ga\n0.715846 0.702340 0.883409 Ga\n0.418727 0.404709 0.510474 N\n0.899614 0.413304 0.650281 N\n0.695249 0.449084 0.538490 N\n0.114390 0.131936 0.583601 N\n0.134488 0.723618 0.539962 N\n0.924787 0.733796 0.701697 N\n0.001335 0.547495 0.105509 N\n0.678224 0.628117 0.730940 N\n0.413803 0.980420 0.688805 N\n0.337839 0.504695 0.029374 N\n0.805569 0.505493 0.308760 N\n0.577947 0.690879 0.974820 N\n0.234319 0.307398 0.756876 N\n0.607973 0.200892 0.039014 N\n0.463634 0.051849 0.900417 N\n0.312886 0.332587 0.715272 N\n0.611967 0.126444 0.105230 N\n0.714793 0.993530 0.547522 N\n0.136241 0.178925 0.253423 N\n0.796228 0.642973 0.038967 N\n0.320108 0.221339 0.061750 N\n0.376368 0.249377 0.993740 N\n0.586780 0.288684 0.723197 N\n0.872410 0.730704 0.327227 N\n0.157218 0.902260 0.752050 N\n0.303709 0.788629 0.393773 N\n0.684402 0.727247 0.502763 N\n0.537795 0.889296 0.338529 N\n0.212160 0.841573 0.805773 N\n0.910116 0.279798 0.148402 N\n0.740966 0.092426 0.532116 N\n0.940633 0.974951 0.858103 N\n0.357100 0.049489 0.652451 N\n0.944048 0.115960 0.414605 N\n0.337706 0.006354 0.234963 N\n0.107716 0.936055 0.374081 N\n0.299341 0.455160 0.953993 N\n0.810952 0.347697 0.130047 N\n0.922223 0.325245 0.617051 N\n0.827273 0.205580 0.918208 N\n0.936073 0.976990 0.168773 N\n0.467453 0.473612 0.557029 N\n0.685031 0.354856 0.524825 N\n0.177395 0.973822 0.046677 N\n0.574040 0.380098 0.288947 N\n0.419327 0.708664 0.638907 N\n0.518893 0.976275 0.919491 N\n0.610671 0.053622 0.175340 N\n0.554182 0.201517 0.702061 N\n0.634830 0.434726 0.932122 N\n",
"nsites": 100,
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"elements": [
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"updated_at": "2021-11-28T01:37:21.569000Z",
"spacegroup": 1
},
{
"id": "mp-1007918",
"created_at": "2022-09-04T14:46:13.995050Z",
"structure_string": "Dy2 Au2\n1.0\n1.857119 -5.502508 0.000000\n1.857119 5.502508 0.000000\n0.000000 0.000000 4.697603\nDy Au\n2 2\ndirect\n0.861008 0.138992 0.750000 Dy\n0.138992 0.861008 0.250000 Dy\n0.587629 0.412371 0.750000 Au\n0.412371 0.587629 0.250000 Au\n",
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"elements": [
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],
"chemical_system": "Au-Dy",
"density": 12.434573014424007,
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"volume": 96.00784526638036,
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"formula_full": "Dy2 Au2",
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"updated_at": "2021-11-28T01:37:25.709000Z",
"spacegroup": 63
},
{
"id": "mp-1185641",
"created_at": "2022-09-04T14:46:18.304868Z",
"structure_string": "Mg149 V1\n1.0\n13.779286 -7.955544 0.000000\n0.000000 15.911088 0.000000\n0.000000 0.000000 15.591568\nMg V\n149 1\ndirect\n0.601596 0.000181 -0.000000 Mg\n0.398582 0.000181 -0.000000 Mg\n0.804653 0.000306 0.000000 Mg\n0.195653 0.000305 0.000000 Mg\n0.195653 0.195348 -0.000000 Mg\n0.999695 0.195350 0.000000 Mg\n0.599862 0.199726 -0.000000 Mg\n0.800250 0.199750 -0.000000 Mg\n0.399502 0.199750 0.000000 Mg\n0.398582 0.398402 0.000000 Mg\n0.999819 0.398401 0.000000 Mg\n0.199515 0.399031 -0.000000 Mg\n0.599862 0.400135 0.000000 Mg\n0.800274 0.400137 -0.000000 Mg\n0.400034 0.599966 0.000000 Mg\n0.199930 0.599964 -0.000000 Mg\n0.800250 0.600500 0.000000 Mg\n0.601596 0.601414 0.000000 Mg\n0.999819 0.601419 0.000000 Mg\n0.400034 0.800069 -0.000000 Mg\n0.600966 0.800484 0.000000 Mg\n0.199515 0.800484 0.000000 Mg\n0.804653 0.804346 -0.000000 Mg\n0.999695 0.804344 -0.000000 Mg\n0.065208 0.130417 0.162351 Mg\n0.065208 0.934791 0.162351 Mg\n0.869581 0.934790 0.162350 Mg\n0.266005 0.332691 0.166286 Mg\n0.066687 0.332691 0.166286 Mg\n0.667308 0.733996 0.166286 Mg\n0.066687 0.733997 0.166286 Mg\n0.266005 0.933313 0.166286 Mg\n0.667308 0.933312 0.166286 Mg\n0.066593 0.533296 0.166399 Mg\n0.466705 0.533297 0.166399 Mg\n0.466705 0.933408 0.166399 Mg\n0.267343 0.133671 0.166398 Mg\n0.866329 0.133672 0.166402 Mg\n0.866329 0.732657 0.166402 Mg\n0.266630 0.533261 0.166539 Mg\n0.466739 0.733369 0.166539 Mg\n0.266630 0.733370 0.166539 Mg\n0.666669 0.333334 0.166500 Mg\n0.466712 0.133452 0.166699 Mg\n0.666741 0.133453 0.166701 Mg\n0.466712 0.333260 0.166699 Mg\n0.866548 0.333260 0.166700 Mg\n0.866548 0.533289 0.166700 Mg\n0.666741 0.533288 0.166701 Mg\n0.199353 0.199570 0.332038 Mg\n0.000219 0.199569 0.332039 Mg\n0.000219 0.800650 0.332039 Mg\n0.800432 0.800650 0.332041 Mg\n0.800432 0.999782 0.332041 Mg\n0.199353 0.999783 0.332038 Mg\n0.999999 1.000000 0.333100 Mg\n0.600233 0.999891 0.333048 Mg\n0.399661 0.999891 0.333049 Mg\n0.000109 0.399766 0.333046 Mg\n0.399661 0.399768 0.333049 Mg\n0.000109 0.600343 0.333046 Mg\n0.600233 0.600342 0.333048 Mg\n0.200033 0.400066 0.333355 Mg\n0.599932 0.799967 0.333356 Mg\n0.200033 0.799967 0.333355 Mg\n0.599872 0.199746 0.333297 Mg\n0.800257 0.400128 0.333297 Mg\n0.599872 0.400126 0.333297 Mg\n0.199959 0.599979 0.333326 Mg\n0.400024 0.599981 0.333327 Mg\n0.400024 0.800043 0.333327 Mg\n0.800104 0.199893 0.333455 Mg\n0.399789 0.199895 0.333456 Mg\n0.800104 0.600211 0.333455 Mg\n0.266357 0.133178 0.500000 Mg\n0.866820 0.133179 0.500000 Mg\n0.066591 0.133185 0.500000 Mg\n0.466748 0.133568 0.500000 Mg\n0.666821 0.133567 0.500000 Mg\n0.066433 0.332901 0.500000 Mg\n0.266473 0.332903 0.500000 Mg\n0.466748 0.333179 0.500000 Mg\n0.866433 0.333180 0.500000 Mg\n0.666669 0.333334 0.500000 Mg\n0.266526 0.533056 0.500000 Mg\n0.466953 0.533048 0.500000 Mg\n0.066095 0.533047 0.500000 Mg\n0.666821 0.533254 0.500000 Mg\n0.866433 0.533253 0.500000 Mg\n0.466945 0.733472 0.500000 Mg\n0.266526 0.733469 0.500000 Mg\n0.667096 0.733526 0.500000 Mg\n0.066433 0.733530 0.500000 Mg\n0.866820 0.733642 0.500000 Mg\n0.066591 0.933406 0.500000 Mg\n0.866812 0.933406 0.500000 Mg\n0.266473 0.933570 0.500000 Mg\n0.667096 0.933569 0.500000 Mg\n0.466953 0.933905 0.500000 Mg\n0.800104 0.199893 0.666545 Mg\n0.399789 0.199895 0.666544 Mg\n0.800104 0.600211 0.666545 Mg\n0.199959 0.599979 0.666674 Mg\n0.400024 0.599981 0.666673 Mg\n0.400024 0.800043 0.666673 Mg\n0.599872 0.199746 0.666703 Mg\n0.800257 0.400128 0.666703 Mg\n0.599872 0.400126 0.666703 Mg\n0.200033 0.400066 0.666645 Mg\n0.599932 0.799967 0.666644 Mg\n0.200033 0.799967 0.666645 Mg\n0.600233 0.999891 0.666952 Mg\n0.399661 0.999891 0.666951 Mg\n0.000109 0.399766 0.666954 Mg\n0.399661 0.399768 0.666951 Mg\n0.000109 0.600343 0.666954 Mg\n0.600233 0.600342 0.666952 Mg\n0.999999 1.000000 0.666900 Mg\n0.199353 0.199570 0.667962 Mg\n0.000219 0.199569 0.667961 Mg\n0.000219 0.800650 0.667961 Mg\n0.800432 0.800650 0.667959 Mg\n0.800432 0.999782 0.667959 Mg\n0.199353 0.999783 0.667962 Mg\n0.466712 0.133452 0.833301 Mg\n0.666741 0.133453 0.833299 Mg\n0.466712 0.333260 0.833301 Mg\n0.866548 0.333260 0.833300 Mg\n0.866548 0.533289 0.833300 Mg\n0.666741 0.533288 0.833299 Mg\n0.666669 0.333334 0.833500 Mg\n0.266630 0.533261 0.833461 Mg\n0.466739 0.733369 0.833461 Mg\n0.266630 0.733370 0.833461 Mg\n0.267343 0.133671 0.833602 Mg\n0.866329 0.133672 0.833598 Mg\n0.866329 0.732657 0.833598 Mg\n0.066593 0.533296 0.833601 Mg\n0.466705 0.533297 0.833601 Mg\n0.466705 0.933408 0.833601 Mg\n0.266005 0.332691 0.833714 Mg\n0.066687 0.332691 0.833714 Mg\n0.667308 0.733996 0.833714 Mg\n0.066687 0.733997 0.833714 Mg\n0.266005 0.933313 0.833714 Mg\n0.667308 0.933312 0.833714 Mg\n0.065208 0.130417 0.837649 Mg\n0.065208 0.934791 0.837649 Mg\n0.869581 0.934790 0.837650 Mg\n0.999995 0.999998 0.000000 V\n",
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"nelements": 2,
"elements": [
"Mg",
"V"
],
"chemical_system": "Mg-V",
"density": 1.7839434955537168,
"density_atomic": 0.04388083406453891,
"volume": 3418.3488805017582,
"volume_molar": 13.723852083446673,
"formula_full": "Mg149 V1",
"formula_reduced": "Mg149V",
"formula_anonymous": "AB149",
"energy": -250.29732654,
"energy_per_atom": -1.6686488436,
"energy_above_hull": null,
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"band_gap": 0.0794999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.240000Z",
"spacegroup": 187
}
]
}