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{
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{
"id": "mp-996994",
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"structure_string": "Fe4 Au4 O8\n1.0\n4.413587 2.651169 -1.477254\n3.194034 -5.317038 -0.000165\n1.596726 -2.658895 -6.459807\nFe Au O\n4 4 8\ndirect\n0.500000 0.749669 0.000001 Fe\n0.000000 0.500331 0.999999 Fe\n0.499999 0.249668 0.999997 Fe\n0.000000 0.000331 0.000001 Fe\n0.000001 0.999905 0.499999 Au\n0.000000 0.499904 0.500001 Au\n0.500000 0.750096 0.499999 Au\n0.499999 0.250095 0.500001 Au\n0.887719 0.831732 0.837303 O\n0.887719 0.331734 0.837303 O\n0.387718 0.580957 0.837303 O\n0.387719 0.080956 0.837302 O\n0.112282 0.169044 0.162698 O\n0.112282 0.669043 0.162697 O\n0.612281 0.918266 0.162698 O\n0.612282 0.418268 0.162697 O\n",
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{
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},
{
"id": "mp-631487",
"created_at": "2022-09-04T14:47:29.655655Z",
"structure_string": "La1 Be1 Os2\n1.0\n0.000000 3.254185 3.254185\n3.254185 0.000000 3.254185\n3.254185 3.254185 0.000000\nLa Be Os\n1 1 2\ndirect\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Os\n0.250000 0.250000 0.250000 Os\n",
"nsites": 4,
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"formula_full": "La1 Be1 Os2",
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{
"id": "mp-667418",
"created_at": "2022-09-04T14:47:24.127110Z",
"structure_string": "As20 Pb12 S40\n1.0\n8.451860 0.000000 0.000000\n0.000000 8.414369 0.000000\n0.000000 2.603248 26.957202\nAs Pb S\n20 12 40\ndirect\n0.152927 0.185479 0.592985 As\n0.989344 0.018287 0.321270 As\n0.653609 0.553810 0.819101 As\n0.173094 0.887937 0.180055 As\n0.348028 0.015090 0.908560 As\n0.507329 0.250787 0.191983 As\n0.489344 0.981713 0.678730 As\n0.007329 0.749213 0.808017 As\n0.346234 0.564891 0.911686 As\n0.652927 0.814521 0.407015 As\n0.151981 0.734690 0.586988 As\n0.862295 0.199936 0.680582 As\n0.673094 0.112063 0.819945 As\n0.240910 0.182724 0.304243 As\n0.651981 0.265310 0.413012 As\n0.848028 0.984910 0.091440 As\n0.846234 0.435109 0.088314 As\n0.362295 0.800064 0.319418 As\n0.740910 0.817276 0.695757 As\n0.153609 0.446190 0.180899 As\n0.054909 0.245939 0.831847 Pb\n0.415269 0.477360 0.665204 Pb\n0.268147 0.006606 0.457292 Pb\n0.554909 0.754061 0.168153 Pb\n0.796019 0.481453 0.550756 Pb\n0.915269 0.522640 0.334796 Pb\n0.236654 0.242101 0.042917 Pb\n0.721338 0.254624 0.954674 Pb\n0.736654 0.757899 0.957083 Pb\n0.296019 0.518547 0.449244 Pb\n0.768147 0.993394 0.542708 Pb\n0.221338 0.745376 0.045326 Pb\n0.141730 0.288356 0.370792 S\n0.194062 0.779473 0.934404 S\n0.022265 0.265765 0.135546 S\n0.475752 0.582537 0.357712 S\n0.901464 0.848838 0.261639 S\n0.800480 0.034119 0.435658 S\n0.540826 0.312041 0.856068 S\n0.522265 0.734235 0.864454 S\n0.401464 0.151162 0.738361 S\n0.040826 0.687959 0.143932 S\n0.010576 0.239013 0.522111 S\n0.347886 0.972792 0.118414 S\n0.484957 0.250076 0.480451 S\n0.175292 0.075483 0.753346 S\n0.300480 0.965881 0.564342 S\n0.675292 0.924517 0.246654 S\n0.622266 0.202879 0.634706 S\n0.693582 0.789284 0.068558 S\n0.975752 0.417463 0.642288 S\n0.992884 0.495866 0.018254 S\n0.694062 0.220527 0.065596 S\n0.630840 0.424652 0.239145 S\n0.847886 0.027208 0.881586 S\n0.477819 0.997805 0.361627 S\n0.507860 0.995998 0.977105 S\n0.358941 0.660711 0.748061 S\n0.984957 0.749924 0.519549 S\n0.858941 0.339289 0.251939 S\n0.977819 0.002195 0.638373 S\n0.811911 0.456987 0.436254 S\n0.130840 0.575348 0.760855 S\n0.007860 0.004002 0.022895 S\n0.641730 0.711644 0.629208 S\n0.510576 0.760987 0.477889 S\n0.492884 0.504134 0.981746 S\n0.122266 0.797121 0.365294 S\n0.390523 0.440560 0.135866 S\n0.193582 0.210716 0.931442 S\n0.890523 0.559440 0.864134 S\n0.311911 0.543013 0.563746 S\n",
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"elements": [
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"density": 4.562463196530298,
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"volume": 1917.1171886516902,
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"formula_full": "As20 Pb12 S40",
"formula_reduced": "As5Pb3S10",
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"energy": -332.6985535,
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{
"id": "mp-27032",
"created_at": "2022-09-04T14:47:24.130511Z",
"structure_string": "Mn1 P2 O7\n1.0\n3.884366 3.250746 0.000000\n-3.884366 3.250746 0.000000\n0.000000 1.008697 4.334871\nMn P O\n1 2 7\ndirect\n0.111758 0.888242 0.000000 Mn\n0.668161 0.738470 0.591356 P\n0.261530 0.331839 0.408644 P\n0.548913 0.451087 0.500000 O\n0.434695 0.857619 0.732920 O\n0.812182 0.928740 0.284678 O\n0.859931 0.663630 0.813448 O\n0.071260 0.187818 0.715322 O\n0.142381 0.565305 0.267080 O\n0.336370 0.140069 0.186552 O\n",
"nsites": 10,
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"chemical_system": "Mn-O-P",
"density": 3.4717639190653355,
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"volume": 109.47358855659495,
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"formula_full": "Mn1 P2 O7",
"formula_reduced": "MnP2O7",
"formula_anonymous": "AB2C7",
"energy": -77.93406423,
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{
"id": "mp-1245605",
"created_at": "2022-09-04T14:47:24.136942Z",
"structure_string": "Sn2 C2 N4\n1.0\n3.939409 0.000000 0.000000\n-1.969705 3.411780 0.000000\n0.000000 0.000000 10.093271\nSn C N\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.666681 0.333363 0.250000 C\n0.333319 0.666637 0.750000 C\n0.666681 0.333362 0.127147 N\n0.333319 0.666638 0.872853 N\n0.333319 0.666638 0.627147 N\n0.666681 0.333362 0.372853 N\n",
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"C",
"N"
],
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"density": 3.8860224143684623,
"density_atomic": 0.05897201416438993,
"volume": 135.65756763367895,
"volume_molar": 10.211862093115435,
"formula_full": "Sn2 C2 N4",
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{
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"structure_string": "Mo3 Ru3 C2\n1.0\n-2.057164 -2.057164 0.000000\n0.000000 2.057164 -2.057164\n8.015538 -8.015538 -8.015538\nMo Ru C\n3 3 2\ndirect\n0.000000 0.000000 0.978777 Mo\n0.666667 0.333333 0.166667 Mo\n0.333333 0.666667 0.354556 Mo\n0.000000 0.000000 0.512650 Ru\n0.666667 0.333333 0.666667 Ru\n0.333333 0.666667 0.820683 Ru\n0.333333 0.666667 0.067839 C\n0.000000 0.000000 0.265494 C\n",
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{
"id": "mp-1209673",
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"structure_string": "Si8 C2 O26\n1.0\n6.579129 6.277523 0.000000\n-6.579129 6.277523 0.000000\n0.000000 1.949166 7.872400\nSi C O\n8 2 26\ndirect\n0.451615 0.100274 0.303155 Si\n0.548385 0.899726 0.696845 Si\n0.899726 0.548385 0.696845 Si\n0.100274 0.451615 0.303155 Si\n0.690233 0.911763 0.322198 Si\n0.309767 0.088237 0.677802 Si\n0.088237 0.309767 0.677802 Si\n0.911763 0.690233 0.322198 Si\n0.821805 0.821805 0.860885 C\n0.178195 0.178195 0.139115 C\n0.816738 0.039884 0.210052 O\n0.183262 0.960116 0.789948 O\n0.960116 0.183262 0.789948 O\n0.039884 0.816738 0.210052 O\n0.526256 0.252649 0.209226 O\n0.473744 0.747351 0.790774 O\n0.747351 0.473744 0.790774 O\n0.252649 0.526256 0.209226 O\n0.674396 0.925776 0.525928 O\n0.325604 0.074224 0.474072 O\n0.074224 0.325604 0.474072 O\n0.925776 0.674396 0.525928 O\n0.268289 0.089624 0.139918 O\n0.731711 0.910376 0.860082 O\n0.910376 0.731711 0.860082 O\n0.089624 0.268289 0.139918 O\n0.521639 0.940508 0.276216 O\n0.478361 0.059492 0.723784 O\n0.059492 0.478361 0.723784 O\n0.940508 0.521639 0.276216 O\n0.252460 0.841920 0.961703 O\n0.747540 0.158080 0.038297 O\n0.158080 0.747540 0.038297 O\n0.841920 0.252460 0.961703 O\n0.744324 0.744324 0.300471 O\n0.255676 0.255676 0.699529 O\n",
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"volume": 650.2702161802944,
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"formula_full": "Si8 C2 O26",
"formula_reduced": "Si4CO13",
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"energy": -250.79319106,
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{
"id": "mp-1103621",
"created_at": "2022-09-04T14:47:24.169840Z",
"structure_string": "Ta1 Tl1 P2 O8\n1.0\n-2.624715 -4.546095 -0.000116\n-2.624676 4.546073 0.000000\n-0.001109 -0.000640 -8.209205\nTa Tl P O\n1 1 2 8\ndirect\n0.000000 0.999948 0.000000 Ta\n0.000000 0.000458 0.500000 Tl\n0.666788 0.333359 0.783125 P\n0.333212 0.666571 0.216875 P\n0.175764 0.825601 0.141754 O\n0.174060 0.350133 0.141711 O\n0.649497 0.823832 0.141467 O\n0.824236 0.649837 0.858246 O\n0.350503 0.174334 0.858533 O\n0.825940 0.176073 0.858289 O\n0.666571 0.333213 0.601419 O\n0.333429 0.666642 0.398581 O\n",
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"volume": 195.90588288978088,
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{
"id": "mp-1174089",
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"structure_string": "Li5 Mn1 Co2 O8\n1.0\n-4.953341 0.000000 0.000000\n0.913784 5.037583 0.000000\n-0.048094 -1.780263 -5.631970\nLi Mn Co O\n5 1 2 8\ndirect\n0.244544 0.502902 0.381253 Li\n0.755456 0.497098 0.618747 Li\n0.247152 0.497968 0.870526 Li\n0.752848 0.502032 0.129474 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.499085 0.000498 0.259904 Co\n0.500915 0.999502 0.740096 Co\n0.395343 0.235323 0.557270 O\n0.860966 0.218197 0.824122 O\n0.355766 0.226782 0.052260 O\n0.864170 0.225064 0.288056 O\n0.139034 0.781803 0.175878 O\n0.604657 0.764677 0.442730 O\n0.135830 0.774936 0.711944 O\n0.644234 0.773218 0.947740 O\n",
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{
"id": "mp-1226918",
"created_at": "2022-09-04T14:47:24.174896Z",
"structure_string": "Ce1 Ni2 Sb2\n1.0\n-2.302612 2.302612 4.756532\n2.302612 -2.302612 4.756532\n2.302612 2.302612 -4.756532\nCe Ni Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.628931 0.628931 0.000000 Ni\n0.371069 0.371069 0.000000 Ni\n0.750000 0.250000 0.500000 Sb\n0.250000 0.750000 0.500000 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Ni",
"Sb"
],
"chemical_system": "Ce-Ni-Sb",
"density": 8.247354182135311,
"density_atomic": 0.049565336946299936,
"volume": 100.87694965974102,
"volume_molar": 12.14990380580789,
"formula_full": "Ce1 Ni2 Sb2",
"formula_reduced": "Ce(NiSb)2",
"formula_anonymous": "AB2C2",
"energy": -28.42338046,
"energy_per_atom": -5.684676092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.03938046,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.31003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.216000Z",
"spacegroup": 139
},
{
"id": "mp-1008733",
"created_at": "2022-09-04T14:47:24.181157Z",
"structure_string": "Ge2\n1.0\n1.495562 -2.590389 0.000000\n1.495562 2.590389 0.000000\n0.000000 0.000000 5.003386\nGe\n2\ndirect\n0.333333 0.666667 0.250000 Ge\n0.666667 0.333333 0.750000 Ge\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Ge"
],
"chemical_system": "Ge",
"density": 6.222881270134663,
"density_atomic": 0.051590125212650204,
"volume": 38.7671088557387,
"volume_molar": 11.67304931937505,
"formula_full": "Ge2",
"formula_reduced": "Ge",
"formula_anonymous": "A",
"energy": -8.58374841,
"energy_per_atom": -4.291874205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.58374841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.048000Z",
"spacegroup": 194
}
]
}