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{
"id": "mp-1078348",
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"structure_string": "Ce2 Ga6 Pd2\n1.0\n3.201848 -5.150692 0.000000\n3.201848 5.150692 0.000000\n0.000000 0.000000 5.915802\nCe Ga Pd\n2 6 2\ndirect\n0.233659 0.766341 0.750000 Ce\n0.766341 0.233659 0.250000 Ce\n0.665499 0.334501 0.750000 Ga\n0.334501 0.665499 0.250000 Ga\n0.716066 0.716066 0.000000 Ga\n0.716066 0.716066 0.500000 Ga\n0.283934 0.283934 0.000000 Ga\n0.283934 0.283934 0.500000 Ga\n0.905647 0.094353 0.750000 Pd\n0.094353 0.905647 0.250000 Pd\n",
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{
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{
"id": "mp-1103972",
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{
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{
"id": "mp-1199736",
"created_at": "2022-09-04T14:41:27.163439Z",
"structure_string": "Y22 Cd90\n1.0\n0.000000 10.892435 10.892435\n10.892435 0.000000 10.892435\n10.892435 10.892435 0.000000\nY Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Y\n0.013587 0.333165 0.639661 Y\n0.013587 0.013587 0.639661 Y\n0.333165 0.013587 0.639661 Y\n0.013587 0.639661 0.333165 Y\n0.333165 0.639661 0.013587 Y\n0.013587 0.639661 0.013587 Y\n0.639661 0.013587 0.013587 Y\n0.639661 0.333165 0.013587 Y\n0.639661 0.013587 0.333165 Y\n0.333165 0.013587 0.013587 Y\n0.013587 0.013587 0.333165 Y\n0.013587 0.333165 0.013587 Y\n0.250000 0.250000 0.250000 Y\n0.406655 0.406655 0.780036 Y\n0.406655 0.780036 0.406655 Y\n0.780036 0.406655 0.406655 Y\n0.406655 0.406655 0.406655 Y\n0.662004 0.662004 0.013988 Y\n0.662004 0.013988 0.662004 Y\n0.013988 0.662004 0.662004 Y\n0.662004 0.662004 0.662004 Y\n0.083466 0.083466 0.749602 Cd\n0.083466 0.749602 0.083466 Cd\n0.749602 0.083466 0.083466 Cd\n0.083466 0.083466 0.083466 Cd\n0.913392 0.913392 0.259825 Cd\n0.913392 0.259825 0.913392 Cd\n0.259825 0.913392 0.913392 Cd\n0.913392 0.913392 0.913392 Cd\n0.156263 0.156263 0.843737 Cd\n0.843737 0.156263 0.843737 Cd\n0.156263 0.843737 0.843737 Cd\n0.843737 0.843737 0.156263 Cd\n0.156263 0.843737 0.156263 Cd\n0.843737 0.156263 0.156263 Cd\n0.390921 0.200309 0.017849 Cd\n0.390921 0.390921 0.017849 Cd\n0.200309 0.390921 0.017849 Cd\n0.390921 0.017849 0.200309 Cd\n0.200309 0.017849 0.390921 Cd\n0.390921 0.017849 0.390921 Cd\n0.017849 0.390921 0.390921 Cd\n0.017849 0.200309 0.390921 Cd\n0.017849 0.390921 0.200309 Cd\n0.200309 0.390921 0.390921 Cd\n0.390921 0.390921 0.200309 Cd\n0.390921 0.200309 0.390921 Cd\n0.163206 0.163206 0.510382 Cd\n0.163206 0.510382 0.163206 Cd\n0.510382 0.163206 0.163206 Cd\n0.163206 0.163206 0.163206 Cd\n0.263313 0.610976 0.862398 Cd\n0.263313 0.263313 0.862398 Cd\n0.610976 0.263313 0.862398 Cd\n0.263313 0.862398 0.610976 Cd\n0.610976 0.862398 0.263313 Cd\n0.263313 0.862398 0.263313 Cd\n0.862398 0.263313 0.263313 Cd\n0.862398 0.610976 0.263313 Cd\n0.862398 0.263313 0.610976 Cd\n0.610976 0.263313 0.263313 Cd\n0.263313 0.263313 0.610976 Cd\n0.263313 0.610976 0.263313 Cd\n0.500000 0.500000 0.500000 Cd\n0.640713 0.449385 0.269189 Cd\n0.640713 0.640713 0.269189 Cd\n0.449385 0.640713 0.269189 Cd\n0.640713 0.269189 0.449385 Cd\n0.449385 0.269189 0.640713 Cd\n0.640713 0.269189 0.640713 Cd\n0.269189 0.640713 0.640713 Cd\n0.269189 0.449385 0.640713 Cd\n0.269189 0.640713 0.449385 Cd\n0.449385 0.640713 0.640713 Cd\n0.640713 0.640713 0.449385 Cd\n0.640713 0.449385 0.640713 Cd\n0.512590 0.833481 0.141338 Cd\n0.512590 0.512590 0.141338 Cd\n0.833481 0.512590 0.141338 Cd\n0.512590 0.141338 0.833481 Cd\n0.833481 0.141338 0.512590 Cd\n0.512590 0.141338 0.512590 Cd\n0.141338 0.512590 0.512590 Cd\n0.141338 0.833481 0.512590 Cd\n0.141338 0.512590 0.833481 Cd\n0.833481 0.512590 0.512590 Cd\n0.512590 0.512590 0.833481 Cd\n0.512590 0.833481 0.512590 Cd\n0.750000 0.750000 0.750000 Cd\n0.830211 0.830211 0.509368 Cd\n0.830211 0.509368 0.830211 Cd\n0.509368 0.830211 0.830211 Cd\n0.830211 0.830211 0.830211 Cd\n0.912124 0.912124 0.587876 Cd\n0.587876 0.912124 0.587876 Cd\n0.912124 0.587876 0.587876 Cd\n0.587876 0.587876 0.912124 Cd\n0.912124 0.587876 0.912124 Cd\n0.587876 0.912124 0.912124 Cd\n0.764082 0.067463 0.404374 Cd\n0.764082 0.764082 0.404374 Cd\n0.067463 0.764082 0.404374 Cd\n0.764082 0.404374 0.067463 Cd\n0.067463 0.404374 0.764082 Cd\n0.764082 0.404374 0.764082 Cd\n0.404374 0.764082 0.764082 Cd\n0.404374 0.067463 0.764082 Cd\n0.404374 0.764082 0.067463 Cd\n0.067463 0.764082 0.764082 Cd\n0.764082 0.764082 0.067463 Cd\n0.764082 0.067463 0.764082 Cd\n",
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{
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{
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{
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{
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{
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"id": "mp-743906",
"created_at": "2022-09-04T14:47:54.960689Z",
"structure_string": "La20 Mn4 Re12 O64\n1.0\n-0.011259 -8.125457 0.015232\n3.997090 4.079905 9.930247\n-15.999737 -0.002532 1.458778\nLa Mn Re O\n20 4 12 64\ndirect\n0.749947 0.499893 0.874824 La\n0.750012 0.500064 0.375049 La\n0.250007 0.500044 0.625012 La\n0.250014 0.500006 0.125107 La\n0.343420 0.200843 0.914862 La\n0.342669 0.201151 0.415313 La\n0.842418 0.201010 0.665489 La\n0.842848 0.200957 0.165425 La\n0.157818 0.798988 0.834288 La\n0.156866 0.799016 0.334796 La\n0.657041 0.798909 0.584899 La\n0.656904 0.799155 0.084930 La\n0.868114 0.209808 0.917834 La\n0.868670 0.210141 0.418039 La\n0.368851 0.209775 0.668222 La\n0.368552 0.209996 0.168084 La\n0.631014 0.790047 0.831680 La\n0.631602 0.790188 0.331961 La\n0.131555 0.790054 0.582029 La\n0.131703 0.790052 0.082160 La\n0.000110 0.999999 0.749977 Mn\n0.499857 0.999972 0.500013 Mn\n0.999865 0.999994 0.250043 Mn\n0.500165 0.000019 0.999936 Mn\n0.500088 0.999895 0.749718 Re\n0.499897 0.000109 0.250298 Re\n0.999907 0.000107 0.500320 Re\n0.000105 0.999884 0.999680 Re\n0.303012 0.605291 0.928415 Re\n0.303171 0.605537 0.428230 Re\n0.803096 0.605383 0.678341 Re\n0.803068 0.605417 0.178259 Re\n0.196873 0.394543 0.821714 Re\n0.196951 0.394661 0.321660 Re\n0.696906 0.394616 0.571693 Re\n0.696909 0.394557 0.071696 Re\n0.219361 0.434227 0.954714 O\n0.219354 0.434222 0.454592 O\n0.719323 0.434254 0.704673 O\n0.719365 0.434113 0.204631 O\n0.280616 0.565716 0.795386 O\n0.280704 0.565862 0.295313 O\n0.780644 0.565717 0.545354 O\n0.780591 0.565811 0.045339 O\n0.340396 0.675231 0.057355 O\n0.340499 0.675355 0.557287 O\n0.840496 0.675380 0.807308 O\n0.840375 0.675277 0.307319 O\n0.159555 0.324689 0.692768 O\n0.159555 0.324672 0.192621 O\n0.659470 0.324595 0.442677 O\n0.659660 0.324807 0.942674 O\n0.399170 0.798482 0.925404 O\n0.399198 0.798648 0.425395 O\n0.899118 0.798418 0.675356 O\n0.899218 0.798497 0.175333 O\n0.100843 0.201533 0.824663 O\n0.100827 0.201561 0.324619 O\n0.600852 0.201414 0.574568 O\n0.600743 0.201438 0.074650 O\n0.409611 0.816795 0.742511 O\n0.409539 0.817320 0.242593 O\n0.909913 0.817581 0.492618 O\n0.909904 0.817693 0.992621 O\n0.090174 0.182229 0.007303 O\n0.090003 0.182446 0.507458 O\n0.590532 0.183204 0.757422 O\n0.590322 0.182705 0.257475 O\n0.554463 0.635401 0.925637 O\n0.555012 0.635385 0.425880 O\n0.054754 0.635287 0.675795 O\n0.055002 0.635454 0.175706 O\n0.945286 0.364795 0.824245 O\n0.945076 0.364505 0.324312 O\n0.445275 0.364651 0.574171 O\n0.445139 0.364534 0.074261 O\n0.080824 0.634665 0.928896 O\n0.080341 0.634577 0.429150 O\n0.580522 0.634466 0.679040 O\n0.580410 0.634666 0.178986 O\n0.419518 0.365654 0.820987 O\n0.419455 0.365224 0.321080 O\n0.919461 0.365438 0.570915 O\n0.919451 0.365299 0.070947 O\n0.239604 0.996463 0.968131 O\n0.239408 0.996404 0.468388 O\n0.740211 0.996376 0.718350 O\n0.739880 0.996573 0.217992 O\n0.259887 0.003563 0.781723 O\n0.260014 0.003499 0.281954 O\n0.760497 0.003698 0.531525 O\n0.760518 0.003455 0.031934 O\n0.077557 0.037624 0.624643 O\n0.076876 0.037994 0.124361 O\n0.577046 0.037618 0.374417 O\n0.577029 0.038239 0.874603 O\n0.423303 0.961892 0.125630 O\n0.422650 0.962234 0.625349 O\n0.922766 0.962472 0.875612 O\n0.922833 0.961923 0.375390 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"La",
"Mn",
"Re",
"O"
],
"chemical_system": "La-Mn-O-Re",
"density": 7.756984423488614,
"density_atomic": 0.07466649373747522,
"volume": 1339.2888160999833,
"volume_molar": 8.065385768847854,
"formula_full": "La20 Mn4 Re12 O64",
"formula_reduced": "La5MnRe3O16",
"formula_anonymous": "AB3C5D16",
"energy": -902.82869932,
"energy_per_atom": -9.0282869932,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -852.1886993199998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0020407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.626000Z",
"spacegroup": 2
},
{
"id": "mp-1096804",
"created_at": "2022-09-04T14:40:16.673276Z",
"structure_string": "Ag2 H2\n1.0\n1.611463 -2.791135 0.000000\n1.611463 2.791135 0.000000\n0.000000 0.000000 5.181863\nAg H\n2 2\ndirect\n0.666667 0.333333 0.497599 Ag\n0.333333 0.666667 0.997599 Ag\n0.666667 0.333333 0.877401 H\n0.333333 0.666667 0.377401 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ag",
"H"
],
"chemical_system": "Ag-H",
"density": 7.757016317640359,
"density_atomic": 0.08581098514071203,
"volume": 46.61407852899997,
"volume_molar": 7.017913557483288,
"formula_full": "Ag2 H2",
"formula_reduced": "AgH",
"formula_anonymous": "AB",
"energy": -11.96697051,
"energy_per_atom": -2.9917426275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.60897051,
"band_gap": 0.8512,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.054000Z",
"spacegroup": 186
}
]
}