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{
"id": "mp-28495",
"created_at": "2022-09-04T14:40:11.954973Z",
"structure_string": "Zr6 Br12\n1.0\n5.138428 -6.923935 0.000000\n5.138428 6.923935 0.000000\n-4.191444 0.000000 7.534993\nZr Br\n6 12\ndirect\n0.903435 0.968718 0.714390 Zr\n0.714390 0.903435 0.968718 Zr\n0.968718 0.714390 0.903435 Zr\n0.096565 0.031282 0.285610 Zr\n0.285610 0.096565 0.031282 Zr\n0.031282 0.285610 0.096565 Zr\n0.856793 0.631164 0.554929 Br\n0.554929 0.856793 0.631164 Br\n0.631164 0.554929 0.856793 Br\n0.143207 0.368836 0.445071 Br\n0.445071 0.143207 0.368836 Br\n0.368836 0.445071 0.143207 Br\n0.923154 0.310775 0.776551 Br\n0.310775 0.776551 0.923154 Br\n0.776551 0.923154 0.310775 Br\n0.076846 0.689225 0.223449 Br\n0.689225 0.223449 0.076846 Br\n0.223449 0.076846 0.689225 Br\n",
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{
"id": "mp-1186063",
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"structure_string": "Mn2 Co6\n1.0\n2.465172 -4.269802 0.000000\n2.465172 4.269802 0.000000\n0.000000 0.000000 3.950764\nMn Co\n2 6\ndirect\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.167864 0.335728 0.250000 Co\n0.664272 0.832136 0.250000 Co\n0.167864 0.832136 0.250000 Co\n0.832136 0.664272 0.750000 Co\n0.335728 0.167864 0.750000 Co\n0.832136 0.167864 0.750000 Co\n",
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"updated_at": "2021-11-28T01:34:48.678000Z",
"spacegroup": 194
},
{
"id": "mp-1072579",
"created_at": "2022-09-04T14:40:12.206427Z",
"structure_string": "Th1 Co5\n1.0\n3.492878 -6.049842 0.000000\n3.492878 6.049842 0.000000\n0.000000 0.000000 6.602782\nTh Co\n1 5\ndirect\n0.000000 0.000000 0.000000 Th\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n",
"nsites": 6,
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"density": 3.1342334348209464,
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"volume": 279.05152722082386,
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"formula_full": "Th1 Co5",
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"energy": -28.70939207,
"energy_per_atom": -4.784898678333334,
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"updated_at": "2021-11-28T01:34:57.732000Z",
"spacegroup": 191
},
{
"id": "mp-752602",
"created_at": "2022-09-04T14:40:12.127983Z",
"structure_string": "Bi4 Br12\n1.0\n12.729406 0.000000 0.000000\n0.000000 7.421479 0.000000\n0.000000 2.406817 7.136450\nBi Br\n4 12\ndirect\n0.332780 0.480478 0.008885 Bi\n0.832780 0.019522 0.991115 Bi\n0.167220 0.980478 0.008885 Bi\n0.667220 0.519522 0.991115 Bi\n0.184397 0.216916 0.249093 Br\n0.507877 0.286453 0.236070 Br\n0.327428 0.229016 0.782216 Br\n0.827428 0.270984 0.217784 Br\n0.007877 0.213547 0.763930 Br\n0.315603 0.716916 0.249093 Br\n0.684397 0.283084 0.750907 Br\n0.992123 0.786453 0.236070 Br\n0.172572 0.729016 0.782216 Br\n0.672572 0.770984 0.217784 Br\n0.492123 0.713547 0.763930 Br\n0.815603 0.783084 0.750907 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Bi-Br",
"density": 4.420556783904416,
"density_atomic": 0.023732263082187278,
"volume": 674.1877057653687,
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"formula_full": "Bi4 Br12",
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"spacegroup": 14
},
{
"id": "mp-1184178",
"created_at": "2022-09-04T14:40:12.128699Z",
"structure_string": "Er3 Pb1\n1.0\n-2.329799 2.329799 5.273689\n2.329799 -2.329799 5.273689\n2.329799 2.329799 -5.273689\nEr Pb\n3 1\ndirect\n0.750000 0.250000 0.500000 Er\n0.250000 0.750000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Pb\n",
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"elements": [
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"density": 10.281816021424525,
"density_atomic": 0.034934020917936355,
"volume": 114.50156308649427,
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"formula_full": "Er3 Pb1",
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"updated_at": "2021-11-28T01:34:49.514000Z",
"spacegroup": 139
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{
"id": "mp-1094714",
"created_at": "2022-09-04T14:40:28.140425Z",
"structure_string": "Mg5 Bi1\n1.0\n1.618382 -8.242938 0.000000\n1.618382 8.242938 0.000000\n0.000000 0.000000 5.535484\nMg Bi\n5 1\ndirect\n0.000405 0.999595 0.000000 Mg\n0.334584 0.665416 0.000000 Mg\n0.665040 0.334960 0.000000 Mg\n0.449121 0.550879 0.500000 Mg\n0.106925 0.893075 0.500000 Mg\n0.777258 0.222742 0.500000 Bi\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Bi-Mg",
"density": 3.7160280957910965,
"density_atomic": 0.04062586136632368,
"volume": 147.68917625888488,
"volume_molar": 14.823416802657583,
"formula_full": "Mg5 Bi1",
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"updated_at": "2021-11-28T01:34:59.635000Z",
"spacegroup": 38
},
{
"id": "mp-1184439",
"created_at": "2022-09-04T14:40:12.204297Z",
"structure_string": "Eu1 Y3\n1.0\n-2.574381 2.574381 5.158555\n2.574381 -2.574381 5.158555\n2.574381 2.574381 -5.158555\nEu Y\n1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.750000 0.250000 0.500000 Y\n0.250000 0.750000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n",
"nsites": 4,
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"elements": [
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"density": 5.08392600779817,
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"volume": 136.75200409550135,
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"formula_full": "Eu1 Y3",
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"updated_at": "2021-11-28T01:34:49.653000Z",
"spacegroup": 139
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{
"id": "mp-30651",
"created_at": "2022-09-04T14:40:28.170335Z",
"structure_string": "Mg2 Ga4\n1.0\n2.172102 -3.762192 0.000000\n2.172102 3.762192 0.000000\n0.000000 0.000000 7.065652\nMg Ga\n2 4\ndirect\n0.000000 0.000000 0.750000 Mg\n0.000000 0.000000 0.250000 Mg\n0.666667 0.333333 0.551265 Ga\n0.333333 0.666667 0.051265 Ga\n0.666667 0.333333 0.948735 Ga\n0.333333 0.666667 0.448735 Ga\n",
"nsites": 6,
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"density": 4.709335633335855,
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"volume": 115.47910527761887,
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{
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"structure_string": "V32 N3\n1.0\n0.000000 0.000000 2.988265\n8.659750 -0.050159 0.000000\n-0.100075 17.373721 0.000000\nV N\n32 3\ndirect\n0.500000 0.888317 0.056547 V\n0.500000 0.885226 0.557591 V\n0.500000 0.114774 0.442409 V\n0.500000 0.111683 0.943453 V\n0.000000 0.615521 0.308813 V\n0.000000 0.613272 0.805516 V\n0.000000 0.386728 0.194484 V\n0.000000 0.384479 0.691187 V\n0.500000 0.384769 0.063180 V\n0.500000 0.376093 0.561298 V\n0.500000 0.623907 0.438702 V\n0.500000 0.615231 0.936820 V\n0.000000 0.111209 0.316602 V\n0.000000 0.113496 0.811645 V\n0.000000 0.886504 0.188355 V\n0.000000 0.888791 0.683398 V\n0.500000 0.124144 0.193954 V\n0.500000 0.124589 0.686019 V\n0.500000 0.875411 0.313981 V\n0.500000 0.875856 0.806046 V\n0.000000 0.626780 0.057647 V\n0.000000 0.630929 0.554818 V\n0.000000 0.369071 0.445182 V\n0.000000 0.373220 0.942353 V\n0.500000 0.345359 0.329599 V\n0.500000 0.340423 0.827226 V\n0.500000 0.659577 0.172774 V\n0.500000 0.654641 0.670401 V\n0.000000 0.158671 0.079472 V\n0.000000 0.129944 0.564800 V\n0.000000 0.870056 0.435200 V\n0.000000 0.841329 0.920528 V\n0.500000 0.501501 0.250882 N\n0.500000 0.498499 0.749118 N\n0.000000 0.000000 0.000000 N\n",
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{
"id": "mp-1186127",
"created_at": "2022-09-04T14:40:12.285758Z",
"structure_string": "Na1 Cd3\n1.0\n-2.294658 2.294658 4.520401\n2.294658 -2.294658 4.520401\n2.294658 2.294658 -4.520401\nNa Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n",
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{
"id": "mp-580931",
"created_at": "2022-09-04T14:40:12.295169Z",
"structure_string": "Mg4 Zn20\n1.0\n2.521138 9.536974 0.000000\n-2.521138 9.536974 0.000000\n0.000000 3.438240 8.157461\nMg Zn\n4 20\ndirect\n0.280905 0.280905 0.373635 Mg\n0.719095 0.719095 0.626365 Mg\n0.466487 0.466487 0.202128 Mg\n0.533513 0.533513 0.797872 Mg\n0.500000 0.500000 0.500000 Zn\n0.035336 0.035336 0.295405 Zn\n0.210797 0.210797 0.125468 Zn\n0.123145 0.123145 0.711899 Zn\n0.876855 0.876855 0.288101 Zn\n0.122989 0.616147 0.038203 Zn\n0.119103 0.624895 0.540264 Zn\n0.964664 0.964664 0.704595 Zn\n0.746764 0.746764 0.235520 Zn\n0.375105 0.880897 0.459736 Zn\n0.624895 0.119103 0.540264 Zn\n0.880897 0.375105 0.459736 Zn\n0.383853 0.877011 0.961797 Zn\n0.789203 0.789203 0.874532 Zn\n0.616147 0.122989 0.038203 Zn\n0.877011 0.383853 0.961797 Zn\n0.000000 0.000000 0.000000 Zn\n0.387987 0.387987 0.778971 Zn\n0.612013 0.612013 0.221029 Zn\n0.253236 0.253236 0.764480 Zn\n",
"nsites": 24,
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{
"id": "mp-1106043",
"created_at": "2022-09-04T14:40:12.221222Z",
"structure_string": "Sm4 Co14\n1.0\n-2.494674 -4.320903 0.000000\n-4.989349 0.000000 0.000000\n-2.494674 -1.440301 -12.085266\nSm Co\n4 14\ndirect\n0.948747 0.948747 0.153758 Sm\n0.051253 0.051253 0.846242 Sm\n0.851944 0.851944 0.444167 Sm\n0.148056 0.148056 0.555833 Sm\n0.500000 0.500000 0.500000 Co\n0.721436 0.721436 0.835692 Co\n0.278564 0.278564 0.164308 Co\n0.611901 0.611901 0.164297 Co\n0.388099 0.388099 0.835703 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.392330 0.392330 0.325336 Co\n0.890004 0.392330 0.325336 Co\n0.392330 0.890004 0.325336 Co\n0.607670 0.607670 0.674664 Co\n0.109996 0.607670 0.674664 Co\n0.607670 0.109996 0.674664 Co\n",
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}
]
}