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{
"id": "mp-28917",
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{
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"structure_string": "Er8 Zr4 S20\n1.0\n7.230534 0.000000 0.000000\n0.000000 7.716273 0.000000\n0.000000 0.000000 11.562417\nEr Zr S\n8 4 20\ndirect\n0.521321 0.497911 0.320986 Er\n0.978679 0.002089 0.820986 Er\n0.478679 0.997911 0.679014 Er\n0.021321 0.502089 0.179014 Er\n0.478679 0.502089 0.679014 Er\n0.021321 0.997911 0.179014 Er\n0.521321 0.002089 0.320986 Er\n0.978679 0.497911 0.820986 Er\n0.079555 0.750000 0.493129 Zr\n0.420445 0.750000 0.993129 Zr\n0.920445 0.250000 0.506871 Zr\n0.579555 0.250000 0.006871 Zr\n0.838932 0.961733 0.596083 S\n0.661068 0.538267 0.096083 S\n0.161068 0.461733 0.403917 S\n0.338932 0.038267 0.903917 S\n0.161068 0.038267 0.403917 S\n0.338932 0.461733 0.903917 S\n0.838932 0.538267 0.596083 S\n0.661068 0.961733 0.096083 S\n0.830121 0.750000 0.317025 S\n0.669879 0.750000 0.817025 S\n0.169879 0.250000 0.682975 S\n0.330121 0.250000 0.182975 S\n0.451538 0.750000 0.497930 S\n0.048462 0.750000 0.997930 S\n0.548462 0.250000 0.502070 S\n0.951538 0.250000 0.002070 S\n0.192623 0.750000 0.709183 S\n0.307377 0.750000 0.209183 S\n0.807377 0.250000 0.290817 S\n0.692623 0.250000 0.790817 S\n",
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{
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"structure_string": "Y1 Cu1\n1.0\n3.479072 0.000000 0.000000\n0.000000 3.479072 0.000000\n0.000000 0.000000 3.479072\nY Cu\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cu\n",
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{
"id": "mp-1196493",
"created_at": "2022-09-04T14:47:01.826028Z",
"structure_string": "Be24 Ru16\n1.0\n-4.812737 -4.812737 4.812737\n-4.812737 4.812737 -4.812737\n4.812737 -4.812737 -4.812737\nBe Ru\n24 16\ndirect\n0.610047 0.746316 0.558322 Be\n0.389953 0.253684 0.441678 Be\n0.889953 0.948275 0.636269 Be\n0.312006 0.753684 0.863731 Be\n0.746316 0.558322 0.610047 Be\n0.110047 0.051725 0.363731 Be\n0.687994 0.246316 0.136269 Be\n0.253684 0.441678 0.389953 Be\n0.187994 0.551725 0.941678 Be\n0.948275 0.636269 0.889953 Be\n0.812006 0.448275 0.058322 Be\n0.051725 0.363731 0.110047 Be\n0.753684 0.863731 0.312006 Be\n0.246316 0.136269 0.687994 Be\n0.551725 0.941678 0.187994 Be\n0.448275 0.058322 0.812006 Be\n0.558322 0.610047 0.746316 Be\n0.441678 0.389953 0.253684 Be\n0.863731 0.312006 0.753684 Be\n0.136269 0.687994 0.246316 Be\n0.941678 0.187994 0.551725 Be\n0.058322 0.812006 0.448275 Be\n0.636269 0.889953 0.948275 Be\n0.363731 0.110047 0.051725 Be\n0.618159 0.368159 0.750000 Ru\n0.381841 0.631841 0.250000 Ru\n0.881841 0.131841 0.250000 Ru\n0.368159 0.750000 0.618159 Ru\n0.118159 0.868159 0.750000 Ru\n0.631841 0.250000 0.381841 Ru\n0.131841 0.250000 0.881841 Ru\n0.868159 0.750000 0.118159 Ru\n0.750000 0.618159 0.368159 Ru\n0.250000 0.381841 0.631841 Ru\n0.250000 0.881841 0.131841 Ru\n0.750000 0.118159 0.868159 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n",
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{
"id": "mp-1189912",
"created_at": "2022-09-04T14:47:02.027250Z",
"structure_string": "Pu2 C2 N2 O10\n1.0\n-2.532243 -4.368130 0.000000\n-2.532243 4.368130 0.000000\n0.000000 0.000000 -10.925795\nPu C N O\n2 2 2 10\ndirect\n0.666757 0.333243 0.250000 Pu\n0.333243 0.666757 0.750000 Pu\n0.333422 0.666578 0.250000 C\n0.666578 0.333422 0.750000 C\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.186765 0.372276 0.250000 O\n0.185569 0.814431 0.250000 O\n0.627724 0.813235 0.250000 O\n0.813235 0.627724 0.750000 O\n0.814431 0.185569 0.750000 O\n0.372276 0.186765 0.750000 O\n0.666698 0.333302 0.411816 O\n0.333302 0.666698 0.588184 O\n0.333302 0.666698 0.911816 O\n0.666698 0.333302 0.088184 O\n",
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"formula_full": "Pu2 C2 N2 O10",
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{
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{
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"structure_string": "Rb1 Bi1 S2\n1.0\n7.834357 -2.095226 0.000000\n7.834357 2.095226 0.000000\n7.274008 0.000000 3.585516\nRb Bi S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.733726 0.733726 0.733726 S\n0.266274 0.266274 0.266274 S\n",
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{
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"structure_string": "Cr2 Hg10 S4 O10\n1.0\n7.200617 0.000000 0.000000\n3.018110 7.906199 0.000000\n1.602777 0.601724 9.523277\nCr Hg S O\n2 10 4 10\ndirect\n0.407455 0.622954 0.700952 Cr\n0.592545 0.377046 0.299048 Cr\n0.849656 0.434892 0.918439 Hg\n0.150344 0.565108 0.081561 Hg\n0.613489 0.718498 0.026716 Hg\n0.386511 0.281502 0.973284 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.193962 0.819614 0.348298 Hg\n0.806038 0.180386 0.651702 Hg\n0.668541 0.877767 0.338655 Hg\n0.331459 0.122233 0.661345 Hg\n0.410402 0.949707 0.189258 S\n0.589598 0.050293 0.810742 S\n0.897749 0.801188 0.511025 S\n0.102251 0.198812 0.488975 S\n0.261273 0.511069 0.695965 O\n0.738727 0.488931 0.304035 O\n0.649980 0.489086 0.695084 O\n0.350020 0.510914 0.304916 O\n0.342838 0.719430 0.852317 O\n0.657162 0.280570 0.147683 O\n0.022887 0.184046 0.849089 O\n0.977113 0.815954 0.150911 O\n0.385361 0.769404 0.566490 O\n0.614639 0.230596 0.433510 O\n",
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{
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"structure_string": "Cu2 Ge2 O6\n1.0\n0.000000 0.000000 -2.980992\n0.000000 -4.942222 0.000000\n-8.745921 0.000000 0.000000\nCu Ge O\n2 2 6\ndirect\n0.000164 0.000000 0.500000 Cu\n0.999836 0.000000 0.000000 Cu\n0.500000 0.408584 0.750000 Ge\n0.500000 0.591416 0.250000 Ge\n0.500162 0.793446 0.417132 O\n0.499838 0.793446 0.082868 O\n0.500162 0.206554 0.582868 O\n0.000000 0.387280 0.250000 O\n0.499838 0.206554 0.917132 O\n0.000000 0.612720 0.750000 O\n",
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{
"id": "mp-505821",
"created_at": "2022-09-04T14:47:13.074676Z",
"structure_string": "Na2 V4 O10\n1.0\n-1.103361 3.480865 -0.000170\n-0.000203 -0.000307 5.101068\n10.930988 3.465635 -0.000656\nNa V O\n2 4 10\ndirect\n0.000002 0.866739 0.011544 Na\n0.499844 0.135241 0.511841 Na\n0.500116 0.391233 0.151090 V\n0.000085 0.597561 0.348997 V\n0.499847 0.404688 0.849089 V\n0.999991 0.610794 0.651114 V\n0.500009 0.535920 0.992831 O\n0.999976 0.466302 0.492746 O\n0.999902 0.509711 0.820844 O\n0.000113 0.521163 0.178250 O\n0.499965 0.481167 0.678363 O\n0.500063 0.492339 0.320757 O\n0.499704 0.086081 0.867162 O\n0.500233 0.069841 0.128962 O\n0.000086 0.932211 0.629122 O\n0.000063 0.916110 0.367289 O\n",
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"density_atomic": 0.07490716184245033,
"volume": 213.59773360059017,
"volume_molar": 8.039472610998349,
"formula_full": "Na2 V4 O10",
"formula_reduced": "NaV2O5",
"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:38:01.011000Z",
"spacegroup": 31
},
{
"id": "mp-734008",
"created_at": "2022-09-04T14:47:13.081340Z",
"structure_string": "Sb8 N12 Cl28 O4\n1.0\n10.699494 0.000000 0.000000\n0.000000 11.265264 0.000000\n0.000000 0.000000 13.176022\nSb N Cl O\n8 12 28 4\ndirect\n0.159928 0.285834 0.923437 Sb\n0.159928 0.714166 0.076563 Sb\n0.340072 0.785834 0.576563 Sb\n0.340072 0.214166 0.423437 Sb\n0.840072 0.714166 0.076563 Sb\n0.840072 0.285834 0.923437 Sb\n0.659928 0.214166 0.423437 Sb\n0.659928 0.785834 0.576563 Sb\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.104527 0.594679 N\n0.000000 0.895473 0.405321 N\n0.500000 0.604527 0.905321 N\n0.500000 0.395473 0.094679 N\n0.000000 0.287524 0.228500 N\n0.000000 0.712476 0.771500 N\n0.500000 0.787524 0.271500 N\n0.500000 0.212476 0.728500 N\n0.196963 0.139045 0.797986 Cl\n0.196963 0.860955 0.202014 Cl\n0.303037 0.639045 0.702014 Cl\n0.303037 0.360955 0.297986 Cl\n0.803037 0.860955 0.202014 Cl\n0.803037 0.139045 0.797986 Cl\n0.696963 0.360955 0.297986 Cl\n0.696963 0.639045 0.702014 Cl\n0.278945 0.185330 0.049020 Cl\n0.278945 0.814670 0.950980 Cl\n0.221055 0.685330 0.450980 Cl\n0.221055 0.314670 0.549020 Cl\n0.721055 0.814670 0.950980 Cl\n0.721055 0.185330 0.049020 Cl\n0.778945 0.314670 0.549020 Cl\n0.778945 0.685330 0.450980 Cl\n0.000000 0.388410 0.790854 Cl\n0.000000 0.611590 0.209146 Cl\n0.500000 0.888410 0.709146 Cl\n0.500000 0.111590 0.290854 Cl\n0.500000 0.330484 0.798615 Cl\n0.500000 0.669516 0.201385 Cl\n0.000000 0.830484 0.701385 Cl\n0.000000 0.169516 0.298615 Cl\n0.197806 0.500000 0.000000 Cl\n0.302194 0.000000 0.500000 Cl\n0.802194 0.500000 0.000000 Cl\n0.697806 0.000000 0.500000 Cl\n0.000000 0.238023 0.985877 O\n0.000000 0.761977 0.014123 O\n0.500000 0.738023 0.514123 O\n0.500000 0.261977 0.485877 O\n",
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"elements": [
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],
"chemical_system": "Cl-N-O-Sb",
"density": 2.2990805990268366,
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"formula_full": "Sb8 N12 Cl28 O4",
"formula_reduced": "Sb2N3Cl7O",
"formula_anonymous": "AB2C3D7",
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"updated_at": "2021-11-28T01:37:53.793000Z",
"spacegroup": 58
},
{
"id": "mp-1191566",
"created_at": "2022-09-04T14:47:13.092242Z",
"structure_string": "Zn12 Sb10\n1.0\n5.458409 -6.143035 0.000000\n5.458409 6.143035 0.000000\n-1.455121 0.000000 8.087876\nZn Sb\n12 10\ndirect\n0.017560 0.932591 0.340533 Zn\n0.340533 0.017560 0.932591 Zn\n0.932591 0.340533 0.017560 Zn\n0.840533 0.432591 0.517560 Zn\n0.517560 0.840533 0.432591 Zn\n0.432591 0.517560 0.840533 Zn\n0.982440 0.067409 0.659467 Zn\n0.659467 0.982440 0.067409 Zn\n0.067409 0.659467 0.982440 Zn\n0.159467 0.567409 0.482440 Zn\n0.482440 0.159467 0.567409 Zn\n0.567409 0.482440 0.159467 Zn\n0.894473 0.605527 0.250000 Sb\n0.250000 0.894473 0.605527 Sb\n0.605527 0.250000 0.894473 Sb\n0.750000 0.105527 0.394473 Sb\n0.394473 0.750000 0.105527 Sb\n0.105527 0.394473 0.750000 Sb\n0.364066 0.364066 0.364066 Sb\n0.864066 0.864066 0.864066 Sb\n0.635934 0.635934 0.635934 Sb\n0.135934 0.135934 0.135934 Sb\n",
"nsites": 22,
"nelements": 2,
"elements": [
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"Sb"
],
"chemical_system": "Sb-Zn",
"density": 6.130696448600142,
"density_atomic": 0.040561045130772994,
"volume": 542.3923355295636,
"volume_molar": 14.847104507746279,
"formula_full": "Zn12 Sb10",
"formula_reduced": "Zn6Sb5",
"formula_anonymous": "A5B6",
"energy": -58.40155132,
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"updated_at": "2021-11-28T01:37:56.407000Z",
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}
]
}