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{
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{
"id": "mp-1097458",
"created_at": "2022-09-04T14:48:15.883682Z",
"structure_string": "Y1 Cu1 Au2\n1.0\n-5.125918 6.035631 8.535467\n5.125918 -6.035631 8.535467\n5.125918 6.035631 -8.535467\nY Cu Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.000000 0.239450 0.239450 Au\n0.000000 0.760550 0.760550 Au\n",
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{
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{
"id": "mp-1224704",
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"structure_string": "Gd4 Sc2 Nb2 O14\n1.0\n-3.683922 3.749641 5.254281\n3.683922 -3.749641 5.254281\n3.683922 3.749641 -5.254281\nGd Sc Nb O\n4 2 2 14\ndirect\n0.000000 0.500000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.878515 0.628515 0.250000 O\n0.121485 0.371485 0.750000 O\n0.823151 0.073151 0.750000 O\n0.402059 0.652059 0.750000 O\n0.841696 0.673054 0.765339 O\n0.407715 0.076358 0.734661 O\n0.841696 0.076358 0.168642 O\n0.407715 0.673054 0.331358 O\n0.176849 0.926849 0.250000 O\n0.597941 0.347941 0.250000 O\n0.158304 0.326946 0.234661 O\n0.592285 0.923642 0.265339 O\n0.158304 0.923642 0.831358 O\n0.592285 0.326946 0.668642 O\n",
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],
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"volume": 290.31762481630255,
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"formula_full": "Gd4 Sc2 Nb2 O14",
"formula_reduced": "Gd2ScNbO7",
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"energy": -239.31265624,
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"updated_at": "2021-11-28T01:38:44.011000Z",
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{
"id": "mp-674972",
"created_at": "2022-09-04T14:48:15.878598Z",
"structure_string": "Rb12 Pb10 Cl32\n1.0\n8.522854 8.398952 0.000000\n-8.522854 8.398952 0.000000\n0.000000 0.024407 11.405760\nRb Pb Cl\n12 10 32\ndirect\n0.000000 0.500000 0.000000 Rb\n0.621570 0.378430 0.000000 Rb\n0.126393 0.126393 0.000327 Rb\n0.677477 0.677477 0.265320 Rb\n0.864164 0.864164 0.501897 Rb\n0.363189 0.636811 0.500000 Rb\n0.636811 0.363189 0.500000 Rb\n0.135836 0.135836 0.498103 Rb\n0.322523 0.322523 0.734680 Rb\n0.500000 0.000000 0.000000 Rb\n0.873607 0.873607 0.999673 Rb\n0.378430 0.621570 0.000000 Rb\n0.324035 0.324035 0.262434 Pb\n0.171436 0.820905 0.256457 Pb\n0.820905 0.171436 0.256457 Pb\n0.002657 0.497936 0.342429 Pb\n0.497936 0.002657 0.342429 Pb\n0.502064 0.997343 0.657571 Pb\n0.997343 0.502064 0.657571 Pb\n0.828564 0.179095 0.743543 Pb\n0.179095 0.828564 0.743543 Pb\n0.675965 0.675965 0.737566 Pb\n0.841213 0.158787 0.000000 Cl\n0.658716 0.658716 0.979973 Cl\n0.802427 0.419075 0.214482 Cl\n0.067241 0.299650 0.214408 Cl\n0.948199 0.702025 0.210825 Cl\n0.201970 0.572643 0.215823 Cl\n0.572643 0.201970 0.215823 Cl\n0.702025 0.948199 0.210825 Cl\n0.299650 0.067241 0.214408 Cl\n0.419075 0.802427 0.214482 Cl\n0.487334 0.487334 0.290191 Cl\n0.000455 0.000455 0.283010 Cl\n0.908032 0.296029 0.502381 Cl\n0.194900 0.410796 0.490557 Cl\n0.805100 0.589204 0.509443 Cl\n0.091968 0.703971 0.497619 Cl\n0.410796 0.194900 0.490557 Cl\n0.296029 0.908032 0.502381 Cl\n0.703971 0.091968 0.497619 Cl\n0.589204 0.805100 0.509443 Cl\n0.999545 0.999545 0.716990 Cl\n0.512666 0.512666 0.709809 Cl\n0.580925 0.197573 0.785518 Cl\n0.700350 0.932759 0.785592 Cl\n0.798030 0.427357 0.784177 Cl\n0.051801 0.297975 0.789175 Cl\n0.297975 0.051801 0.789175 Cl\n0.427357 0.798030 0.784177 Cl\n0.932759 0.700350 0.785592 Cl\n0.197573 0.580925 0.785518 Cl\n0.341284 0.341284 0.020027 Cl\n0.158787 0.841213 0.000000 Cl\n",
"nsites": 54,
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"elements": [
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"Pb",
"Cl"
],
"chemical_system": "Cl-Pb-Rb",
"density": 4.303696440460514,
"density_atomic": 0.033069633903926254,
"volume": 1632.917986237179,
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"formula_full": "Rb12 Pb10 Cl32",
"formula_reduced": "Rb6Pb5Cl16",
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"energy": -208.96581939,
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"updated_at": "2021-11-28T01:38:50.959000Z",
"spacegroup": 12
},
{
"id": "mp-1042676",
"created_at": "2022-09-04T14:48:15.886097Z",
"structure_string": "Bi8 W8 O40\n1.0\n6.239653 0.000000 0.000000\n0.000000 12.069774 0.000000\n0.000000 0.000000 16.143013\nBi W O\n8 8 40\ndirect\n0.927269 0.819908 0.208200 Bi\n0.072731 0.180092 0.791800 Bi\n0.572731 0.319908 0.791800 Bi\n0.072731 0.680092 0.708200 Bi\n0.427269 0.180092 0.291800 Bi\n0.427269 0.680092 0.208200 Bi\n0.572731 0.819908 0.708200 Bi\n0.927269 0.319908 0.291800 Bi\n0.979395 0.397507 0.614588 W\n0.520605 0.897507 0.385412 W\n0.020605 0.602493 0.385412 W\n0.479395 0.102493 0.614588 W\n0.020605 0.102493 0.114588 W\n0.979395 0.897507 0.885412 W\n0.520605 0.397507 0.114588 W\n0.479395 0.602493 0.885412 W\n0.886513 0.297591 0.701383 O\n0.253593 0.044915 0.071420 O\n0.246407 0.544915 0.928580 O\n0.230300 0.796259 0.151012 O\n0.269700 0.296259 0.848988 O\n0.886513 0.797591 0.798617 O\n0.269700 0.796259 0.651012 O\n0.613487 0.797591 0.298617 O\n0.253593 0.544915 0.428580 O\n0.113487 0.702409 0.298617 O\n0.613487 0.297591 0.201383 O\n0.624873 0.174112 0.538490 O\n0.753593 0.955085 0.428580 O\n0.769700 0.703741 0.651012 O\n0.150312 0.009950 0.837724 O\n0.753593 0.455085 0.071420 O\n0.113487 0.202409 0.201383 O\n0.730300 0.203741 0.348988 O\n0.124873 0.825888 0.961510 O\n0.246407 0.044915 0.571420 O\n0.375127 0.825888 0.461510 O\n0.849688 0.990050 0.162276 O\n0.769700 0.203741 0.848988 O\n0.650312 0.990050 0.662276 O\n0.375127 0.325888 0.038490 O\n0.124873 0.325888 0.538490 O\n0.746407 0.455085 0.571420 O\n0.746407 0.955085 0.928580 O\n0.650312 0.490050 0.837724 O\n0.875127 0.674112 0.461510 O\n0.875127 0.174112 0.038490 O\n0.624873 0.674112 0.961510 O\n0.849688 0.490050 0.337724 O\n0.730300 0.703741 0.151012 O\n0.230300 0.296259 0.348988 O\n0.150312 0.509950 0.662276 O\n0.349688 0.509950 0.162276 O\n0.386513 0.202409 0.701383 O\n0.349688 0.009950 0.337724 O\n0.386513 0.702409 0.798617 O\n",
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"elements": [
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"formula_full": "Bi8 W8 O40",
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"spacegroup": 61
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{
"id": "mp-1103879",
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"structure_string": "Ca2 Ni10 H1\n1.0\n-2.490532 -4.313728 0.000000\n-2.492557 4.314897 0.000020\n0.000021 -0.000012 -7.914197\nCa Ni H\n2 10 1\ndirect\n0.999989 0.999977 0.000072 Ca\n0.000009 0.000018 0.498511 Ca\n0.666672 0.333345 0.012158 Ni\n0.333336 0.666672 0.003585 Ni\n0.492955 0.507252 0.745808 Ni\n0.014297 0.507252 0.745808 Ni\n0.492822 0.985643 0.745843 Ni\n0.666665 0.333329 0.499202 Ni\n0.333350 0.666701 0.496712 Ni\n0.499056 0.500887 0.252493 Ni\n0.001831 0.500887 0.252493 Ni\n0.499088 0.998177 0.252477 Ni\n0.666529 0.333058 0.810238 H\n",
"nsites": 13,
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"Ni",
"H"
],
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"density": 6.520368704846029,
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"volume": 170.1441712736979,
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"formula_full": "Ca2 Ni10 H1",
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"formula_anonymous": "AB2C10",
"energy": -66.6251331,
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},
{
"id": "mp-29713",
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"structure_string": "Nb2 Te2 Cl18\n1.0\n6.704813 0.000000 0.000000\n-0.196357 9.789343 0.000000\n-3.105231 -3.408300 10.884911\nNb Te Cl\n2 2 18\ndirect\n0.134204 0.265714 0.711224 Nb\n0.865796 0.734286 0.288776 Nb\n0.299642 0.338375 0.164247 Te\n0.700358 0.661625 0.835753 Te\n0.476870 0.131739 0.157563 Cl\n0.523130 0.868261 0.842437 Cl\n0.279582 0.366928 0.364059 Cl\n0.720418 0.633072 0.635941 Cl\n0.110011 0.741802 0.470072 Cl\n0.889989 0.258198 0.529928 Cl\n0.724075 0.496603 0.284284 Cl\n0.275925 0.503397 0.715716 Cl\n0.008632 0.942714 0.273445 Cl\n0.991368 0.057286 0.726555 Cl\n0.099967 0.600991 0.172138 Cl\n0.900033 0.399009 0.827862 Cl\n0.616972 0.690971 0.085240 Cl\n0.383028 0.309029 0.914760 Cl\n0.622832 0.843489 0.380349 Cl\n0.377168 0.156511 0.619651 Cl\n0.027480 0.792014 0.932996 Cl\n0.972520 0.207986 0.067004 Cl\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Nb2 Te2 Cl18",
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"updated_at": "2021-11-28T01:40:04.017000Z",
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}
]
}