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{
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{
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{
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{
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{
"id": "mp-1200595",
"created_at": "2022-09-04T14:42:08.372505Z",
"structure_string": "V8 Cd18 O38\n1.0\n8.745660 0.000000 0.000000\n-2.780366 8.317395 0.000000\n-2.852459 -2.305795 12.642487\nV Cd O\n8 18 38\ndirect\n0.473724 0.231713 0.352005 V\n0.530185 0.778096 0.646281 V\n0.010393 0.258308 0.567901 V\n0.993692 0.762118 0.434690 V\n0.369422 0.005021 0.845149 V\n0.628422 0.985149 0.142438 V\n0.081781 0.377221 0.114699 V\n0.935784 0.620774 0.880184 V\n0.206021 0.026645 0.082098 Cd\n0.794163 0.974763 0.917378 Cd\n0.862316 0.725399 0.121923 Cd\n0.153067 0.274191 0.877559 Cd\n0.268831 0.802391 0.267712 Cd\n0.736540 0.223323 0.738875 Cd\n0.047541 0.103138 0.318606 Cd\n0.946922 0.914302 0.680700 Cd\n0.252137 0.505994 0.423734 Cd\n0.736027 0.503606 0.566410 Cd\n0.599278 0.345607 0.998672 Cd\n0.372606 0.660918 0.990345 Cd\n0.650687 0.897661 0.427343 Cd\n0.350515 0.122606 0.574665 Cd\n0.518677 0.546420 0.246397 Cd\n0.491643 0.472931 0.761218 Cd\n0.833414 0.396945 0.263571 Cd\n0.145228 0.635074 0.702985 Cd\n0.674460 0.386044 0.389384 O\n0.327610 0.627177 0.603598 O\n0.343477 0.287199 0.421480 O\n0.658900 0.729598 0.572300 O\n0.396523 0.231518 0.220286 O\n0.610932 0.764291 0.776388 O\n0.478435 0.042578 0.379801 O\n0.527712 0.969889 0.627955 O\n0.932943 0.388024 0.637672 O\n0.059909 0.631460 0.357296 O\n0.017931 0.304763 0.442807 O\n0.987137 0.709204 0.559924 O\n0.205719 0.285424 0.645644 O\n0.798129 0.744999 0.366702 O\n0.876536 0.055992 0.551614 O\n0.129222 0.963769 0.450669 O\n0.422794 0.678740 0.349404 O\n0.574429 0.336736 0.648188 O\n0.092802 0.920080 0.207665 O\n0.909862 0.096784 0.795308 O\n0.410541 0.883203 0.126609 O\n0.584996 0.113724 0.866867 O\n0.068263 0.331452 0.242022 O\n0.924689 0.686574 0.757329 O\n0.748167 0.997106 0.267458 O\n0.247341 0.008533 0.723382 O\n0.036575 0.191351 0.026543 O\n0.971208 0.795049 0.974807 O\n0.682710 0.864818 0.047468 O\n0.305881 0.099255 0.944602 O\n0.945512 0.476286 0.079970 O\n0.088901 0.530507 0.893445 O\n0.673108 0.181464 0.117856 O\n0.333146 0.799133 0.852154 O\n0.280680 0.510907 0.116777 O\n0.745668 0.470489 0.872828 O\n0.682667 0.516400 0.153726 O\n0.406642 0.445679 0.904780 O\n",
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{
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"structure_string": "Cs1 Mg6 Zn1\n1.0\n2.976435 -9.196142 0.000000\n2.976435 9.196142 0.000000\n0.000000 0.000000 5.226205\nCs Mg Zn\n1 6 1\ndirect\n0.290914 0.709086 0.500000 Cs\n0.314562 0.182389 0.500000 Mg\n0.817611 0.685438 0.500000 Mg\n0.200981 0.286330 0.000000 Mg\n0.713670 0.799019 0.000000 Mg\n0.616970 0.383030 0.000000 Mg\n0.108972 0.891028 0.000000 Mg\n0.936323 0.063677 0.500000 Zn\n",
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{
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"id": "mp-558934",
"created_at": "2022-09-04T14:42:07.259340Z",
"structure_string": "Hg36 Cl12 O12\n1.0\n4.624980 9.911849 0.000000\n-4.624980 9.911849 0.000000\n0.000000 6.177620 16.280100\nHg Cl O\n36 12 12\ndirect\n0.814585 0.509836 0.656950 Hg\n0.250126 0.285680 0.611155 Hg\n0.391550 0.627787 0.821443 Hg\n0.041804 0.096496 0.202069 Hg\n0.361110 0.447481 0.035460 Hg\n0.053116 0.289241 0.820619 Hg\n0.206693 0.465460 0.865624 Hg\n0.710759 0.946884 0.679381 Hg\n0.124800 0.843909 0.509902 Hg\n0.638890 0.552519 0.964540 Hg\n0.749874 0.714320 0.388845 Hg\n0.490164 0.185415 0.843050 Hg\n0.285680 0.250126 0.111155 Hg\n0.903504 0.958196 0.297931 Hg\n0.156091 0.875200 0.990098 Hg\n0.875200 0.156091 0.490098 Hg\n0.289241 0.053116 0.320619 Hg\n0.949755 0.719766 0.026575 Hg\n0.958196 0.903504 0.797931 Hg\n0.447481 0.361110 0.535460 Hg\n0.280234 0.050245 0.473425 Hg\n0.552519 0.638890 0.464540 Hg\n0.050245 0.280234 0.973425 Hg\n0.793307 0.534540 0.134376 Hg\n0.096496 0.041804 0.702069 Hg\n0.627787 0.391550 0.321443 Hg\n0.843909 0.124800 0.009902 Hg\n0.372213 0.608450 0.678557 Hg\n0.714320 0.749874 0.888845 Hg\n0.465460 0.206693 0.365624 Hg\n0.185415 0.490164 0.343050 Hg\n0.946884 0.710759 0.179381 Hg\n0.719766 0.949755 0.526575 Hg\n0.534540 0.793307 0.634376 Hg\n0.509836 0.814585 0.156950 Hg\n0.608450 0.372213 0.178557 Hg\n0.959656 0.338866 0.515461 Cl\n0.618437 0.057299 0.218087 Cl\n0.040344 0.661134 0.484539 Cl\n0.648327 0.270226 0.655008 Cl\n0.729774 0.351673 0.844992 Cl\n0.057299 0.618437 0.718087 Cl\n0.351673 0.729774 0.344992 Cl\n0.338866 0.959656 0.015461 Cl\n0.381563 0.942701 0.781913 Cl\n0.661134 0.040344 0.984539 Cl\n0.270226 0.648327 0.155008 Cl\n0.942701 0.381563 0.281913 Cl\n0.293937 0.045829 0.195855 O\n0.642795 0.370421 0.447327 O\n0.954171 0.706063 0.304145 O\n0.357205 0.629579 0.552673 O\n0.370421 0.642795 0.947327 O\n0.706063 0.954171 0.804145 O\n0.692903 0.985562 0.402604 O\n0.014438 0.307097 0.097396 O\n0.045829 0.293937 0.695855 O\n0.985562 0.692903 0.902604 O\n0.307097 0.014438 0.597396 O\n0.629579 0.357205 0.052673 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 8.72046839214266,
"density_atomic": 0.040197556122357675,
"volume": 1492.628054734609,
"volume_molar": 14.981360413227998,
"formula_full": "Hg36 Cl12 O12",
"formula_reduced": "Hg3ClO",
"formula_anonymous": "ABC3",
"energy": -128.4957554,
"energy_per_atom": -2.1415959233333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.8837554,
"band_gap": 1.0025,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1308487,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.818000Z",
"spacegroup": 15
},
{
"id": "mp-721144",
"created_at": "2022-09-04T14:42:09.706407Z",
"structure_string": "Na8 P4 H40 O34\n1.0\n3.057695 9.706619 0.000000\n-3.057695 9.706619 0.000000\n0.000000 9.526545 16.406806\nNa P H O\n8 4 40 34\ndirect\n0.174909 0.334376 0.596607 Na\n0.665624 0.825091 0.903393 Na\n0.825091 0.665624 0.403393 Na\n0.334376 0.174909 0.096607 Na\n0.649276 0.523870 0.880392 Na\n0.476130 0.350724 0.619608 Na\n0.350724 0.476130 0.119608 Na\n0.523870 0.649276 0.380392 Na\n0.234204 0.474756 0.881882 P\n0.525244 0.765796 0.618118 P\n0.765796 0.525244 0.118118 P\n0.474756 0.234204 0.381882 P\n0.260225 0.558605 0.502188 H\n0.441395 0.739775 0.997812 H\n0.739775 0.441395 0.497812 H\n0.558605 0.260225 0.002188 H\n0.780422 0.788924 0.698672 H\n0.211076 0.219578 0.801328 H\n0.219578 0.211076 0.301328 H\n0.788924 0.780422 0.198672 H\n0.729539 0.801195 0.522765 H\n0.198805 0.270461 0.977235 H\n0.270461 0.198805 0.477235 H\n0.801195 0.729539 0.022765 H\n0.593672 0.778993 0.711418 H\n0.221007 0.406328 0.788582 H\n0.406328 0.221007 0.288582 H\n0.778993 0.593672 0.211418 H\n0.955937 0.792681 0.718677 H\n0.207319 0.044063 0.781323 H\n0.044063 0.207319 0.281323 H\n0.792681 0.955937 0.218677 H\n0.956451 0.837649 0.673289 H\n0.162351 0.043549 0.826711 H\n0.043549 0.162351 0.326711 H\n0.837649 0.956451 0.173289 H\n0.651421 0.441957 0.659049 H\n0.558043 0.348579 0.840951 H\n0.348579 0.558043 0.340951 H\n0.441957 0.651421 0.159049 H\n0.896546 0.140269 0.277257 H\n0.859731 0.103454 0.222743 H\n0.103454 0.859731 0.722743 H\n0.140269 0.896546 0.777257 H\n0.868126 0.965820 0.046118 H\n0.034180 0.131874 0.453882 H\n0.131874 0.034180 0.953882 H\n0.965820 0.868126 0.546118 H\n0.969185 0.296987 0.926266 H\n0.703013 0.030815 0.573734 H\n0.030815 0.703013 0.073734 H\n0.296987 0.969185 0.426266 H\n0.022925 0.977075 0.750000 O\n0.977075 0.022925 0.250000 O\n0.412053 0.456309 0.877021 O\n0.543691 0.587947 0.622979 O\n0.587947 0.543691 0.122979 O\n0.456309 0.412053 0.377021 O\n0.036557 0.807945 0.052173 O\n0.192055 0.963443 0.447827 O\n0.963443 0.192055 0.947827 O\n0.807945 0.036557 0.552173 O\n0.286445 0.454053 0.793932 O\n0.545947 0.713555 0.706068 O\n0.713555 0.545947 0.206068 O\n0.454053 0.286445 0.293932 O\n0.814006 0.427143 0.440908 O\n0.572857 0.185994 0.059092 O\n0.185994 0.572857 0.559092 O\n0.427143 0.814006 0.940908 O\n0.763644 0.668627 0.560615 O\n0.331373 0.236356 0.939385 O\n0.236356 0.331373 0.439385 O\n0.668627 0.763644 0.060615 O\n0.619875 0.872550 0.719265 O\n0.127450 0.380125 0.780735 O\n0.380125 0.127450 0.280735 O\n0.872550 0.619875 0.219265 O\n0.005453 0.320281 0.081485 O\n0.679719 0.994547 0.418515 O\n0.994547 0.679719 0.918515 O\n0.320281 0.005453 0.581485 O\n0.914122 0.517974 0.842685 O\n0.482026 0.085878 0.657315 O\n0.085878 0.482026 0.157315 O\n0.517974 0.914122 0.342685 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 1.521078108644294,
"density_atomic": 0.0883043842258002,
"volume": 973.9040791009002,
"volume_molar": 6.819752850097437,
"formula_full": "Na8 P4 H40 O34",
"formula_reduced": "Na4P2H20O17",
"formula_anonymous": "A2B4C17D20",
"energy": -449.58271244,
"energy_per_atom": -5.227705958604651,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.22471244,
"band_gap": 3.1095,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.157000Z",
"spacegroup": 15
}
]
}