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{
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"spacegroup": 123
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{
"id": "mp-1185751",
"created_at": "2022-09-04T14:40:40.823446Z",
"structure_string": "Mg17 Al11 Si1\n1.0\n7.445345 5.263913 0.000000\n-7.445345 5.263913 0.000000\n0.000000 5.232973 7.419531\nMg Al Si\n17 11 1\ndirect\n0.603927 0.603927 0.716409 Mg\n0.315140 0.315140 0.286366 Mg\n0.000534 0.000534 0.999855 Mg\n0.001057 0.001057 0.342978 Mg\n0.344772 0.344772 0.655073 Mg\n0.396423 0.683119 0.001773 Mg\n0.685786 0.999341 0.603057 Mg\n0.287462 0.603260 0.397309 Mg\n0.654181 0.998870 0.000254 Mg\n0.998811 0.396376 0.317259 Mg\n0.316193 0.713918 0.684048 Mg\n0.713918 0.316193 0.684048 Mg\n0.396376 0.998811 0.317259 Mg\n0.998870 0.654181 0.000254 Mg\n0.603260 0.287462 0.397309 Mg\n0.999341 0.685786 0.603057 Mg\n0.683119 0.396423 0.001773 Mg\n0.637149 0.637149 0.170637 Al\n0.186065 0.366324 0.999164 Al\n0.996450 0.179700 0.636624 Al\n0.634662 0.818845 0.364328 Al\n0.999303 0.365490 0.815695 Al\n0.814909 0.180814 0.186063 Al\n0.180814 0.814909 0.186063 Al\n0.365490 0.999303 0.815695 Al\n0.818845 0.634662 0.364328 Al\n0.179700 0.996450 0.636624 Al\n0.366324 0.186065 0.999164 Al\n0.815903 0.815903 0.817170 Si\n",
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"formula_full": "Mg17 Al11 Si1",
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},
{
"id": "mp-1216319",
"created_at": "2022-09-04T14:40:40.830901Z",
"structure_string": "U1 Al7 Cu5\n1.0\n0.000000 0.000000 5.104743\n-4.374960 4.330835 2.552372\n-4.374960 -4.330835 -2.552372\nU Al Cu\n1 7 5\ndirect\n0.999922 0.000078 0.999922 U\n0.651295 0.348705 0.651295 Al\n0.345276 0.654724 0.345276 Al\n0.992909 0.354136 0.339954 Al\n0.992909 0.660046 0.645864 Al\n0.277375 0.222625 0.777375 Al\n0.506362 0.784100 0.796825 Al\n0.506362 0.203175 0.215900 Al\n0.499314 0.000366 0.502625 Cu\n0.002945 0.000366 0.502625 Cu\n0.499314 0.497375 0.999634 Cu\n0.002945 0.497375 0.999634 Cu\n0.723070 0.776930 0.223070 Cu\n",
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"volume": 193.44147831707173,
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"formula_full": "U1 Al7 Cu5",
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"updated_at": "2021-11-28T01:35:05.974000Z",
"spacegroup": 44
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{
"id": "mp-1224878",
"created_at": "2022-09-04T14:40:40.785168Z",
"structure_string": "Ga2 Ni5 Te4\n1.0\n1.933057 -3.348153 0.000000\n1.933057 3.348153 0.000000\n0.000000 0.000000 15.494800\nGa Ni Te\n2 5 4\ndirect\n0.333333 0.666667 0.744966 Ga\n0.666667 0.333333 0.255034 Ga\n0.000000 0.000000 0.831597 Ni\n0.000000 0.000000 0.168403 Ni\n0.000000 0.000000 0.328215 Ni\n0.000000 0.000000 0.671785 Ni\n0.000000 0.000000 0.000000 Ni\n0.666667 0.333333 0.908434 Te\n0.333333 0.666667 0.091566 Te\n0.333333 0.666667 0.405886 Te\n0.666667 0.333333 0.594114 Te\n",
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],
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"density": 7.80978342556393,
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"volume": 200.5699778311763,
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"formula_full": "Ga2 Ni5 Te4",
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"formula_anonymous": "A2B4C5",
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{
"id": "mp-1094715",
"created_at": "2022-09-04T14:40:41.430292Z",
"structure_string": "Mg2 Sb2\n1.0\n3.982755 0.000000 0.000000\n0.000000 4.514778 0.000000\n0.000000 0.000000 5.631678\nMg Sb\n2 2\ndirect\n0.500000 0.625397 0.000000 Mg\n0.000000 0.374603 0.500000 Mg\n0.000000 0.123563 0.000000 Sb\n0.500000 0.876437 0.500000 Sb\n",
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{
"id": "mp-1042815",
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"structure_string": "Mg3 Fe4 W6 O24\n1.0\n7.136462 0.000000 0.000000\n-1.682173 8.295461 0.000000\n-2.584565 -3.046091 9.526110\nMg Fe W O\n3 4 6 24\ndirect\n0.000000 0.500000 0.500000 Mg\n0.270613 0.272497 0.784540 Mg\n0.729387 0.727503 0.215460 Mg\n0.382321 0.959509 0.606378 Fe\n0.617679 0.040491 0.393622 Fe\n0.046942 0.200320 0.013864 Fe\n0.953058 0.799680 0.986136 Fe\n0.777181 0.343821 0.730366 W\n0.222819 0.656179 0.269634 W\n0.900116 0.903083 0.665515 W\n0.405961 0.718948 0.877908 W\n0.099884 0.096917 0.334485 W\n0.594039 0.281052 0.122092 W\n0.895656 0.690781 0.566335 O\n0.104344 0.309219 0.433665 O\n0.285221 0.503207 0.760741 O\n0.714779 0.496793 0.239259 O\n0.790414 0.327208 0.553381 O\n0.209586 0.672792 0.446619 O\n0.671488 0.976466 0.585659 O\n0.328512 0.023534 0.414341 O\n0.640602 0.731218 0.012491 O\n0.359398 0.268782 0.987509 O\n0.473631 0.759154 0.267964 O\n0.526369 0.240846 0.732036 O\n0.146107 0.037502 0.658539 O\n0.067293 0.045660 0.140279 O\n0.932707 0.954340 0.859721 O\n0.553281 0.145724 0.228246 O\n0.446719 0.854276 0.771754 O\n0.173989 0.437041 0.178669 O\n0.826011 0.562959 0.821331 O\n0.988467 0.277468 0.825459 O\n0.011533 0.722532 0.174541 O\n0.233415 0.777938 0.966538 O\n0.766585 0.222062 0.033462 O\n0.853893 0.962498 0.341461 O\n",
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{
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"structure_string": "Si1 Tc2 Ge1\n1.0\n-4.694483 5.176398 7.319389\n4.694483 -5.176398 7.319389\n4.694483 5.176398 -7.319389\nSi Tc Ge\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.000000 0.244810 0.244810 Tc\n0.000000 0.755190 0.755190 Tc\n0.000000 0.500000 0.500000 Ge\n",
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{
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"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n5.230976 0.000000 0.000000\n-2.605385 4.546115 0.000000\n-0.306944 -0.408836 20.855338\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.677814 0.652780 0.333326 Li\n0.652056 0.675753 0.084753 Li\n0.678685 0.651713 0.833303 Li\n0.651167 0.675764 0.584072 Li\n0.350693 0.340064 0.208056 Li\n0.336856 0.346344 0.458154 Li\n0.352222 0.339680 0.708160 Li\n0.337089 0.345874 0.958514 Li\n0.671596 0.006273 0.441808 Mn\n0.668404 0.003537 0.942644 Mn\n0.002134 0.325750 0.816338 Mn\n0.315336 0.000828 0.067074 Fe\n0.314900 0.998106 0.566794 Fe\n0.003663 0.320670 0.316022 Fe\n0.011955 0.667164 0.191328 Fe\n0.004414 0.666838 0.690615 Fe\n0.995153 0.336991 0.064004 B\n0.996129 0.337308 0.563634 B\n0.667705 0.005331 0.187988 B\n0.668258 0.008278 0.687045 B\n0.337267 0.997271 0.312351 B\n0.340176 0.997499 0.812016 B\n0.005000 0.666575 0.437644 B\n0.003580 0.665874 0.938702 B\n0.929772 0.255750 0.207906 O\n0.932655 0.257856 0.706979 O\n0.740405 0.069186 0.049794 O\n0.975243 0.582019 0.082718 O\n0.741149 0.070558 0.549314 O\n0.975755 0.582686 0.582490 O\n0.417558 0.030793 0.173506 O\n0.730107 0.642318 0.430525 O\n0.419106 0.033132 0.672693 O\n0.728904 0.641143 0.931120 O\n0.654658 0.737368 0.181322 O\n0.655325 0.739835 0.680752 O\n0.358963 0.271843 0.305850 O\n0.369979 0.273427 0.805276 O\n0.270095 0.358608 0.057564 O\n0.584093 0.978968 0.331712 O\n0.270811 0.359152 0.557101 O\n0.578005 0.966666 0.833241 O\n0.038441 0.423977 0.421994 O\n0.037873 0.423480 0.923212 O\n0.246645 0.929564 0.459322 O\n0.244872 0.929425 0.960074 O\n0.069657 0.743238 0.298286 O\n0.068880 0.747946 0.796709 O\n",
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"formula_full": "Li8 Mn3 Fe5 B8 O24",
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{
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"structure_string": "Na1 Fe2 O4\n1.0\n3.037975 0.000000 0.000000\n-0.132479 5.124842 0.000000\n-0.087346 -1.634180 5.628313\nNa Fe O\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.032821 0.281237 0.815433 O\n0.490818 0.757827 0.815241 O\n0.967179 0.718763 0.184567 O\n0.509182 0.242173 0.184759 O\n",
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{
"id": "mp-1026589",
"created_at": "2022-09-04T14:40:40.835248Z",
"structure_string": "Mg14 Bi1 C1\n1.0\n6.526543 -0.191408 0.000000\n-3.429035 5.939263 0.000000\n0.000000 0.000000 9.677803\nMg Bi C\n14 1 1\ndirect\n0.187824 0.343911 0.625000 Mg\n0.193721 0.846860 0.625000 Mg\n0.720896 0.383231 0.125000 Mg\n0.681115 0.320920 0.625000 Mg\n0.720896 0.837664 0.125000 Mg\n0.681115 0.860194 0.625000 Mg\n0.331822 0.189204 0.359091 Mg\n0.331822 0.189204 0.890909 Mg\n0.331822 0.642620 0.359091 Mg\n0.331822 0.642620 0.890909 Mg\n0.848803 0.174402 0.351430 Mg\n0.848803 0.174402 0.898570 Mg\n0.829515 0.664758 0.388542 Mg\n0.829515 0.664758 0.861458 Mg\n0.222000 0.861000 0.125000 Bi\n0.908504 0.204252 0.125000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Bi",
"C"
],
"chemical_system": "Bi-C-Mg",
"density": 2.527191082455147,
"density_atomic": 0.0433854416241455,
"volume": 368.7873028609543,
"volume_molar": 13.88055655205886,
"formula_full": "Mg14 Bi1 C1",
"formula_reduced": "Mg14BiC",
"formula_anonymous": "ABC14",
"energy": -32.25690148,
"energy_per_atom": -2.0160563425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.25690148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.753000Z",
"spacegroup": 38
},
{
"id": "mp-776166",
"created_at": "2022-09-04T14:40:40.837899Z",
"structure_string": "Ag4 Pd4 O12\n1.0\n3.661857 -5.343272 0.000000\n3.661857 5.343272 0.000000\n0.000000 0.000000 6.838195\nAg Pd O\n4 4 12\ndirect\n0.992866 0.007134 0.250000 Ag\n0.380235 0.619765 0.750000 Ag\n0.619765 0.380235 0.250000 Ag\n0.007134 0.992866 0.750000 Ag\n0.500000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.477024 0.164974 0.750000 O\n0.164974 0.477024 0.250000 O\n0.252753 0.310197 0.250000 O\n0.310197 0.252753 0.750000 O\n0.161072 0.838928 0.498349 O\n0.838928 0.161072 0.998349 O\n0.838928 0.161072 0.501651 O\n0.161072 0.838928 0.001651 O\n0.747247 0.689803 0.750000 O\n0.689803 0.747247 0.250000 O\n0.522976 0.835026 0.250000 O\n0.835026 0.522976 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Pd",
"O"
],
"chemical_system": "Ag-O-Pd",
"density": 6.5103557570517445,
"density_atomic": 0.07473944280029543,
"volume": 267.596321977409,
"volume_molar": 8.057513589031192,
"formula_full": "Ag4 Pd4 O12",
"formula_reduced": "AgPdO3",
"formula_anonymous": "ABC3",
"energy": -94.95226408,
"energy_per_atom": -4.747613204,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -93.02026408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.677000Z",
"spacegroup": 63
},
{
"id": "mp-550314",
"created_at": "2022-09-04T14:40:40.843239Z",
"structure_string": "Rb4 C1 O4\n1.0\n4.108765 -4.093444 0.000000\n4.108765 4.093444 0.000000\n0.030585 0.000000 5.799767\nRb C O\n4 1 4\ndirect\n0.480682 0.480682 0.480682 Rb\n0.914507 0.478694 0.940237 Rb\n0.940237 0.914507 0.478694 Rb\n0.478694 0.940237 0.914507 Rb\n0.205352 0.205352 0.205352 C\n0.344172 0.354541 0.060631 O\n0.060631 0.344172 0.354541 O\n0.354541 0.060631 0.344172 O\n0.061586 0.061586 0.061586 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"C",
"O"
],
"chemical_system": "C-O-Rb",
"density": 3.5568001659256825,
"density_atomic": 0.04613194984587222,
"volume": 195.09255581151854,
"volume_molar": 13.054164803612453,
"formula_full": "Rb4 C1 O4",
"formula_reduced": "Rb4CO4",
"formula_anonymous": "AB4C4",
"energy": -46.46706755,
"energy_per_atom": -5.163007505555556,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -43.71906754999999,
"band_gap": 1.739,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.082000Z",
"spacegroup": 146
}
]
}