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{
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{
"id": "mp-683992",
"created_at": "2022-09-04T14:45:06.789375Z",
"structure_string": "Ce28 Ge8 Pd16\n1.0\n8.183905 -0.278074 0.001821\n-3.891277 10.609495 -0.006434\n0.002963 -0.007632 14.425547\nCe Ge Pd\n28 8 16\ndirect\n0.623497 0.006757 0.323519 Ce\n0.638104 0.366690 0.712149 Ce\n0.012258 0.351547 0.431357 Ce\n0.625078 0.653250 0.536757 Ce\n0.105938 0.858447 0.821868 Ce\n0.374639 0.992248 0.677324 Ce\n0.105512 0.358490 0.678388 Ce\n0.013443 0.850920 0.068266 Ce\n0.177038 0.402312 0.049739 Ce\n0.177060 0.902318 0.450067 Ce\n0.625070 0.508475 0.176002 Ce\n0.381422 0.678445 0.686986 Ce\n0.637377 0.866436 0.787911 Ce\n0.375580 0.492598 0.822733 Ce\n0.986792 0.147991 0.930871 Ce\n0.895417 0.642090 0.321869 Ce\n0.617517 0.319663 0.312936 Ce\n0.382958 0.178765 0.812768 Ce\n0.823542 0.098247 0.549902 Ce\n0.894373 0.141173 0.178317 Ce\n0.617210 0.821310 0.186776 Ce\n0.824239 0.598907 0.950257 Ce\n0.360977 0.132270 0.211442 Ce\n0.373426 0.347101 0.464030 Ce\n0.362328 0.633901 0.287932 Ce\n0.987921 0.648225 0.569144 Ce\n0.624978 0.152681 0.963444 Ce\n0.373353 0.847383 0.036567 Ce\n0.931957 0.879704 0.628209 Ge\n0.931474 0.379571 0.871958 Ge\n0.988092 0.924747 0.263255 Ge\n0.011984 0.575080 0.763644 Ge\n0.068399 0.120472 0.371969 Ge\n0.988331 0.425280 0.236618 Ge\n0.068347 0.620877 0.127984 Ge\n0.012203 0.075081 0.736533 Ge\n0.248125 0.344045 0.261760 Pd\n0.221334 0.649495 0.906634 Pd\n0.752073 0.655840 0.738428 Pd\n0.505463 0.629737 0.022737 Pd\n0.752044 0.156106 0.761720 Pd\n0.260430 0.109301 0.020490 Pd\n0.260423 0.609531 0.479532 Pd\n0.739772 0.890482 0.979797 Pd\n0.739834 0.390417 0.520631 Pd\n0.248121 0.844221 0.238162 Pd\n0.505358 0.129295 0.477219 Pd\n0.221189 0.149024 0.593667 Pd\n0.494904 0.870701 0.523031 Pd\n0.495336 0.370727 0.976918 Pd\n0.778876 0.350745 0.093297 Pd\n0.778882 0.850880 0.406483 Pd\n",
"nsites": 52,
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"elements": [
"Ce",
"Ge",
"Pd"
],
"chemical_system": "Ce-Ge-Pd",
"density": 8.332894092745377,
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"volume": 1236.9186502439097,
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"formula_full": "Ce28 Ge8 Pd16",
"formula_reduced": "Ce7(GePd2)2",
"formula_anonymous": "A2B4C7",
"energy": -310.36797378,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:47.684000Z",
"spacegroup": 14
},
{
"id": "mp-1080628",
"created_at": "2022-09-04T14:41:36.478549Z",
"structure_string": "Ce28 Se56\n1.0\n0.000000 14.370796 0.000000\n-0.008766 0.000000 21.157543\n24.604199 0.000000 -7.055569\nCe Se\n28 56\ndirect\n0.184050 0.859700 0.110219 Ce\n0.815950 0.859700 0.110219 Ce\n0.815950 0.140300 0.889781 Ce\n0.184050 0.140300 0.889781 Ce\n0.816294 0.116670 0.218757 Ce\n0.183706 0.116670 0.218757 Ce\n0.183706 0.883330 0.781243 Ce\n0.816294 0.883330 0.781243 Ce\n0.314700 0.095068 0.406063 Ce\n0.685300 0.095068 0.406063 Ce\n0.685300 0.904932 0.593937 Ce\n0.314700 0.904932 0.593937 Ce\n0.817100 0.863850 0.402564 Ce\n0.182900 0.863850 0.402564 Ce\n0.182900 0.136150 0.597436 Ce\n0.817100 0.136150 0.597436 Ce\n0.316481 0.708063 0.228672 Ce\n0.683519 0.708063 0.228672 Ce\n0.683519 0.291937 0.771328 Ce\n0.316481 0.291937 0.771328 Ce\n0.812651 0.488009 0.097297 Ce\n0.187349 0.488009 0.097297 Ce\n0.187349 0.511991 0.902703 Ce\n0.812651 0.511991 0.902703 Ce\n0.686019 0.753377 0.913419 Ce\n0.313981 0.753377 0.913419 Ce\n0.313981 0.246623 0.086581 Ce\n0.686019 0.246623 0.086581 Ce\n-0.000000 0.830799 0.111660 Se\n-0.000000 0.169201 0.888340 Se\n-0.000000 0.146182 0.216951 Se\n-0.000000 0.853818 0.783049 Se\n0.500000 0.121881 0.413222 Se\n0.500000 0.878119 0.586778 Se\n-0.000000 0.897036 0.404865 Se\n-0.000000 0.102964 0.595135 Se\n0.500000 0.715543 0.255419 Se\n0.500000 0.284457 0.744581 Se\n-0.000000 0.505528 0.103678 Se\n-0.000000 0.494472 0.896322 Se\n0.500000 0.739706 0.926027 Se\n0.500000 0.260294 0.073973 Se\n0.230573 0.157818 0.501185 Se\n0.769427 0.157818 0.501185 Se\n0.769427 0.842182 0.498815 Se\n0.230573 0.842182 0.498815 Se\n0.242349 0.835582 0.005561 Se\n0.757651 0.835582 0.005561 Se\n0.757651 0.164418 0.994439 Se\n0.242349 0.164418 0.994439 Se\n0.270761 0.581089 0.178728 Se\n0.729239 0.581089 0.178728 Se\n0.729239 0.418911 0.821272 Se\n0.270761 0.418911 0.821272 Se\n0.282101 0.783243 0.160266 Se\n0.717899 0.783243 0.160266 Se\n0.717899 0.216757 0.839734 Se\n0.282101 0.216757 0.839734 Se\n0.210611 0.988651 0.163210 Se\n0.789389 0.988651 0.163210 Se\n0.789389 0.011349 0.836790 Se\n0.210611 0.011349 0.836790 Se\n0.287917 0.963544 0.386700 Se\n0.712083 0.963544 0.386700 Se\n0.712083 0.036456 0.613300 Se\n0.287917 0.036456 0.613300 Se\n0.716723 0.195259 0.171410 Se\n0.283276 0.195259 0.171410 Se\n0.283276 0.804741 0.828590 Se\n0.716723 0.804741 0.828590 Se\n0.752146 0.500000 -0.000000 Se\n0.247855 0.500000 -0.000000 Se\n0.759988 0.135944 0.323369 Se\n0.240011 0.135944 0.323369 Se\n0.240011 0.864056 0.676631 Se\n0.759988 0.864056 0.676631 Se\n0.769820 0.366047 0.105945 Se\n0.230180 0.366047 0.105945 Se\n0.230180 0.633953 0.894055 Se\n0.769820 0.633953 0.894055 Se\n0.787015 0.753328 0.320239 Se\n0.212985 0.753328 0.320239 Se\n0.212985 0.246672 0.679761 Se\n0.787015 0.246672 0.679761 Se\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.8525595176029144,
"density_atomic": 0.011229892548354412,
"volume": 7480.035952107935,
"volume_molar": 53.62598737316025,
"formula_full": "Ce28 Se56",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -479.15776082,
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"total_magnetization": 0.0193865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.154000Z",
"spacegroup": 10
},
{
"id": "mp-1080371",
"created_at": "2022-09-04T14:48:00.258438Z",
"structure_string": "Ce28 Se56\n1.0\n-4.026227 -13.823004 -0.000000\n0.015827 -0.004610 -21.232942\n25.718575 0.006812 7.072626\nCe Se\n28 56\ndirect\n0.864969 0.929615 0.103144 Ce\n0.238175 0.929615 0.103144 Ce\n0.135031 0.070385 0.896856 Ce\n0.761825 0.070385 0.896856 Ce\n0.009377 0.125477 0.381979 Ce\n0.372602 0.125477 0.381979 Ce\n0.990623 0.874523 0.618021 Ce\n0.627398 0.874523 0.618021 Ce\n0.825612 0.892316 0.281638 Ce\n0.456026 0.892316 0.281638 Ce\n0.174388 0.107684 0.718362 Ce\n0.543974 0.107684 0.718362 Ce\n0.733634 0.159045 0.093391 Ce\n0.359757 0.159045 0.093391 Ce\n0.266366 0.840955 0.906609 Ce\n0.640243 0.840955 0.906609 Ce\n0.953740 0.310385 0.275692 Ce\n0.321953 0.310385 0.275692 Ce\n0.046260 0.689615 0.724308 Ce\n0.678047 0.689615 0.724308 Ce\n0.604691 0.236707 0.580490 Ce\n0.975800 0.236707 0.580490 Ce\n0.395309 0.763293 0.419510 Ce\n0.024200 0.763293 0.419510 Ce\n0.889853 0.526406 0.408605 Ce\n0.518752 0.526406 0.408605 Ce\n0.110147 0.473594 0.591395 Ce\n0.481248 0.473594 0.591395 Ce\n0.052266 0.951585 0.104533 Se\n0.947734 0.048415 0.895467 Se\n0.183940 0.088311 0.367880 Se\n0.816060 0.911689 0.632120 Se\n0.633533 0.864935 0.267065 Se\n0.366467 0.135065 0.732935 Se\n0.544638 0.177574 0.089276 Se\n0.455362 0.822426 0.910724 Se\n0.140250 0.340932 0.280501 Se\n0.859750 0.659068 0.719499 Se\n0.780782 0.217192 0.561563 Se\n0.219218 0.782808 0.438437 Se\n0.709398 0.552687 0.418795 Se\n0.290602 0.447313 0.581205 Se\n0.949893 0.219116 0.330228 Se\n0.380334 0.219116 0.330228 Se\n0.050107 0.780884 0.669772 Se\n0.619666 0.780884 0.669772 Se\n0.027088 0.174734 0.489646 Se\n0.462558 0.174734 0.489646 Se\n0.972912 0.825266 0.510354 Se\n0.537442 0.825266 0.510354 Se\n0.860205 0.873397 0.183303 Se\n0.323099 0.873397 0.183303 Se\n0.139795 0.126603 0.816697 Se\n0.676901 0.126603 0.816697 Se\n0.848734 0.260895 0.170262 Se\n0.321528 0.260895 0.170262 Se\n0.151266 0.739105 0.829738 Se\n0.678472 0.739105 0.829738 Se\n0.766122 0.848573 0.005156 Se\n0.239034 0.848573 0.005156 Se\n0.233878 0.151427 0.994844 Se\n0.760966 0.151427 0.994844 Se\n0.931168 0.812340 0.336237 Se\n0.405070 0.812340 0.336237 Se\n0.068832 0.187660 0.663763 Se\n0.594930 0.187660 0.663763 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.500000 0.500000 Se\n0.780661 0.045212 0.119425 Se\n0.338764 0.045212 0.119425 Se\n0.219339 0.954788 0.880575 Se\n0.661236 0.954788 0.880575 Se\n0.876235 0.420454 0.321990 Se\n0.445755 0.420454 0.321990 Se\n0.123765 0.579546 0.678010 Se\n0.554245 0.579546 0.678010 Se\n0.877697 0.019520 0.339891 Se\n0.462193 0.019520 0.339891 Se\n0.122303 0.980480 0.660109 Se\n0.537806 0.980480 0.660109 Se\n0.580278 0.367604 0.606617 Se\n0.026339 0.367604 0.606617 Se\n0.419722 0.632396 0.393383 Se\n0.973661 0.632396 0.393383 Se\n",
"nsites": 84,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Ce-Se",
"density": 1.8354953082521133,
"density_atomic": 0.01112645228875073,
"volume": 7549.576254861329,
"volume_molar": 54.12453676801018,
"formula_full": "Ce28 Se56",
"formula_reduced": "CeSe2",
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"energy": -479.09784073,
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"updated_at": "2021-11-28T01:38:27.913000Z",
"spacegroup": 12
},
{
"id": "mp-624355",
"created_at": "2022-09-04T14:48:01.468165Z",
"structure_string": "Ce28 Si22 Ni12\n1.0\n4.145322 0.000079 0.000124\n-2.072621 15.473640 -6.695619\n0.000589 -0.032578 20.968341\nCe Si Ni\n28 22 12\ndirect\n0.285961 0.577515 0.575477 Ce\n0.714368 0.427469 0.624895 Ce\n0.288313 0.575550 0.976517 Ce\n0.896105 0.789674 0.221352 Ce\n0.891694 0.783793 0.038106 Ce\n0.504992 0.007526 0.680974 Ce\n0.291898 0.581954 0.176122 Ce\n0.107089 0.216589 0.962027 Ce\n0.385081 0.768832 0.352589 Ce\n0.495918 0.991947 0.318588 Ce\n0.286337 0.577313 0.771864 Ce\n0.606890 0.216135 0.283767 Ce\n0.887204 0.771919 0.851022 Ce\n0.606796 0.219385 0.461821 Ce\n0.707395 0.422903 0.227876 Ce\n0.115084 0.228973 0.149767 Ce\n0.615823 0.231417 0.646866 Ce\n0.393251 0.783429 0.716261 Ce\n0.710115 0.417363 0.822983 Ce\n0.501218 0.000228 0.499704 Ce\n0.997847 0.992058 0.817342 Ce\n0.390031 0.780330 0.537340 Ce\n0.006040 0.008185 0.182610 Ce\n0.709828 0.425546 0.024039 Ce\n0.106171 0.210342 0.778121 Ce\n0.709203 0.421547 0.424042 Ce\n0.283996 0.572484 0.373583 Ce\n0.002198 0.000515 0.000337 Ce\n0.567780 0.134052 0.840791 Si\n0.184505 0.373017 0.507598 Si\n0.576382 0.152003 0.037219 Si\n0.809320 0.626038 0.491442 Si\n0.926524 0.850330 0.464805 Si\n0.073400 0.150118 0.534796 Si\n0.044610 0.088919 0.621966 Si\n0.546611 0.088348 0.123990 Si\n0.816347 0.637699 0.693865 Si\n0.425038 0.848607 0.963246 Si\n0.458471 0.912489 0.876577 Si\n0.808692 0.618152 0.890079 Si\n0.187444 0.373358 0.709232 Si\n0.186171 0.371117 0.909818 Si\n0.433986 0.866480 0.158705 Si\n0.955788 0.910958 0.377358 Si\n0.185660 0.381925 0.109811 Si\n0.935006 0.865659 0.657535 Si\n0.063632 0.133268 0.341939 Si\n0.816720 0.629458 0.090360 Si\n0.179074 0.362112 0.306160 Si\n0.813720 0.627489 0.289466 Si\n0.856492 0.710010 0.614204 Ni\n0.347968 0.695911 0.914686 Ni\n0.970149 0.937370 0.580808 Ni\n0.470234 0.935926 0.080032 Ni\n0.646976 0.304733 0.085852 Ni\n0.034147 0.062404 0.419010 Ni\n0.646472 0.290220 0.885840 Ni\n0.357901 0.710815 0.114825 Ni\n0.533199 0.065244 0.920024 Ni\n0.143367 0.288204 0.385167 Ni\n0.154136 0.301588 0.583766 Ni\n0.848061 0.698556 0.415634 Ni\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Ni"
],
"chemical_system": "Ce-Ni-Si",
"density": 6.480491743411554,
"density_atomic": 0.04612833919700063,
"volume": 1344.0761379943933,
"volume_molar": 13.05518660509584,
"formula_full": "Ce28 Si22 Ni12",
"formula_reduced": "Ce14Si11Ni6",
"formula_anonymous": "A6B11C14",
"energy": -395.49064818,
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"updated_at": "2021-11-28T01:38:28.635000Z",
"spacegroup": 12
},
{
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