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{
"id": "mp-1182418",
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{
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{
"id": "mp-1223221",
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"structure_string": "K1 Sr1 Bi2 O5\n1.0\n-3.131288 -3.131288 0.000000\n-3.131288 3.131288 0.000000\n0.000000 0.000000 -7.874144\nK Sr Bi O\n1 1 2 5\ndirect\n0.500000 0.500000 0.250000 K\n0.500000 0.500000 0.750000 Sr\n0.000000 0.000000 0.016498 Bi\n0.000000 0.000000 0.483502 Bi\n0.000000 0.500000 0.993629 O\n0.000000 0.500000 0.506371 O\n0.500000 0.000000 0.506371 O\n0.500000 0.000000 0.993629 O\n0.000000 0.000000 0.750000 O\n",
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{
"id": "mp-1183103",
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{
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"structure_string": "Al36 Co8 Ni4\n1.0\n-3.767595 6.014846 7.712156\n3.767595 -6.014846 7.712156\n3.767595 6.014846 -7.712156\nAl Co Ni\n36 8 4\ndirect\n0.168182 0.000000 0.168182 Al\n0.831818 0.000000 0.831818 Al\n0.599563 0.558029 0.666633 Al\n0.108604 0.441971 0.041534 Al\n0.400437 0.067070 0.958466 Al\n0.891396 0.932930 0.333367 Al\n0.400437 0.441971 0.333367 Al\n0.891396 0.558029 0.958466 Al\n0.599563 0.932930 0.041534 Al\n0.108604 0.067070 0.666633 Al\n0.243566 0.743566 0.500000 Al\n0.756434 0.256434 0.500000 Al\n0.749236 0.586685 0.162551 Al\n0.575866 0.413315 0.162551 Al\n0.250764 0.413315 0.837449 Al\n0.424134 0.586685 0.837449 Al\n0.198173 0.871547 0.326626 Al\n0.455079 0.128453 0.326626 Al\n0.801827 0.128453 0.673374 Al\n0.544921 0.871547 0.673374 Al\n0.000000 0.500000 0.500000 Al\n0.244136 0.389212 0.454637 Al\n0.065425 0.610788 0.854924 Al\n0.755864 0.210501 0.145076 Al\n0.934575 0.789499 0.545363 Al\n0.755864 0.610788 0.545363 Al\n0.934575 0.389212 0.145076 Al\n0.244136 0.789499 0.854924 Al\n0.065425 0.210501 0.454637 Al\n0.864184 0.864184 0.000000 Al\n0.135816 0.135816 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.597894 0.363017 0.765123 Al\n0.402106 0.636983 0.234877 Al\n0.402106 0.167229 0.765123 Al\n0.597894 0.832771 0.234877 Al\n0.000000 0.814651 0.814651 Co\n0.000000 0.185349 0.185349 Co\n0.698541 0.698541 0.000000 Co\n0.301459 0.301459 0.000000 Co\n0.331190 0.794547 0.125737 Co\n0.331190 0.205453 0.536643 Co\n0.668810 0.794547 0.463357 Co\n0.668810 0.205453 0.874263 Co\n0.022920 0.711468 0.311451 Ni\n0.599983 0.288532 0.311451 Ni\n0.977080 0.288532 0.688549 Ni\n0.400017 0.711468 0.688549 Ni\n",
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{
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"structure_string": "H24 O12\n1.0\n5.199277 2.223072 -1.508027\n-8.137488 4.667261 5.782342\n0.855238 -6.104801 9.217123\nH O\n24 12\ndirect\n0.199948 0.656868 0.141936 H\n0.698648 0.125034 0.639204 H\n0.969427 0.310232 0.277833 H\n0.800052 0.343132 0.858064 H\n0.301352 0.874966 0.360796 H\n0.030573 0.689768 0.722167 H\n0.873307 0.409177 0.195680 H\n0.513464 0.824422 0.602789 H\n0.465989 0.140564 0.143498 H\n0.126693 0.590823 0.804320 H\n0.486536 0.175578 0.397211 H\n0.534011 0.859436 0.856502 H\n0.265533 0.254398 0.437511 H\n0.937408 0.316255 0.776155 H\n0.894776 0.938288 0.919623 H\n0.734467 0.745602 0.562489 H\n0.062592 0.683745 0.223845 H\n0.105224 0.061712 0.080377 H\n0.290760 0.384237 0.500293 H\n0.821740 0.987763 0.608195 H\n0.835711 0.083073 0.775073 H\n0.709240 0.615763 0.499707 H\n0.178260 0.012237 0.391805 H\n0.164289 0.916926 0.224927 H\n0.097827 0.612219 0.206603 O\n0.661268 0.884152 0.555947 O\n0.803957 0.300612 0.201217 O\n0.902173 0.387781 0.793397 O\n0.338732 0.115848 0.444053 O\n0.196043 0.699388 0.798783 O\n0.895573 0.156005 0.704989 O\n0.753513 0.964249 0.887372 O\n0.258465 0.342822 0.419007 O\n0.104427 0.843995 0.295011 O\n0.246487 0.035751 0.112628 O\n0.741535 0.657178 0.580993 O\n",
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{
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"structure_string": "Cu3 As1 O7\n1.0\n5.258204 0.000000 0.000000\n0.027427 5.378047 0.000000\n2.259924 0.004398 5.177721\nCu As O\n3 1 7\ndirect\n0.360995 0.944974 0.390032 Cu\n0.365288 0.441003 0.631249 Cu\n0.364406 0.439835 0.130655 Cu\n0.000552 0.978031 0.000441 As\n0.085082 0.834436 0.705714 O\n0.073337 0.809246 0.215872 O\n0.206566 0.268476 0.443396 O\n0.193191 0.262443 0.939826 O\n0.522202 0.626767 0.325238 O\n0.539163 0.585011 0.815461 O\n0.661418 0.085678 0.112017 O\n",
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{
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{
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"id": "mp-805196",
"created_at": "2022-09-04T14:40:54.599013Z",
"structure_string": "Li2 Mg1 Cr3 S6 O24\n1.0\n8.341450 0.000000 0.000000\n-4.109770 7.357265 0.000000\n-0.035786 -4.776726 7.600209\nLi Mg Cr S O\n2 1 3 6 24\ndirect\n0.573388 0.132845 0.629403 Li\n0.820446 0.799792 0.628153 Li\n0.645509 0.404728 0.942888 Mg\n0.856366 0.618369 0.537440 Cr\n0.355703 0.578321 0.067376 Cr\n0.152007 0.405530 0.449645 Cr\n0.256575 0.718687 0.752957 S\n0.047896 0.010141 0.246039 S\n0.447776 0.698910 0.248177 S\n0.533447 0.291596 0.744392 S\n0.963423 0.000707 0.749439 S\n0.753300 0.300531 0.249908 S\n0.051675 0.649568 0.704645 O\n0.294623 0.058548 0.606788 O\n0.035292 0.903633 0.386563 O\n0.310362 0.688563 0.287690 O\n0.103303 0.774512 0.918283 O\n0.384889 0.617296 0.770533 O\n0.024979 0.752892 0.298243 O\n0.356515 0.538228 0.219379 O\n0.492363 0.012243 0.091729 O\n0.712904 0.418577 0.093075 O\n0.242549 0.158540 0.222803 O\n0.622196 0.536363 0.403367 O\n0.345662 0.421372 0.602598 O\n0.764713 0.861843 0.762662 O\n0.308120 0.584446 0.918593 O\n0.505386 0.980773 0.915368 O\n0.626348 0.475459 0.757360 O\n0.992205 0.254544 0.698118 O\n0.618801 0.410967 0.224741 O\n0.897327 0.216618 0.080127 O\n0.662518 0.298329 0.700578 O\n0.977800 0.100892 0.609070 O\n0.729859 0.962953 0.405587 O\n0.953776 0.389785 0.295480 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mg",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-Li-Mg-O-S",
"density": 2.743259831151633,
"density_atomic": 0.07718253091465978,
"volume": 466.4267882042501,
"volume_molar": 7.802466035557505,
"formula_full": "Li2 Mg1 Cr3 S6 O24",
"formula_reduced": "Li2MgCr3(SO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -72.1045855,
"energy_per_atom": -2.0029051527777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.1075855,
"band_gap": 0.0327999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0009935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.428000Z",
"spacegroup": 1
},
{
"id": "mp-1185268",
"created_at": "2022-09-04T14:40:54.605316Z",
"structure_string": "Li6 Sc2\n1.0\n3.115728 -5.396599 0.000000\n3.115728 5.396599 0.000000\n0.000000 0.000000 4.932666\nLi Sc\n6 2\ndirect\n0.160871 0.321741 0.250000 Li\n0.678259 0.839129 0.250000 Li\n0.160871 0.839129 0.250000 Li\n0.839129 0.678259 0.750000 Li\n0.321741 0.160871 0.750000 Li\n0.839129 0.160871 0.750000 Li\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"Sc"
],
"chemical_system": "Li-Sc",
"density": 1.3169654695415018,
"density_atomic": 0.04822792712885969,
"volume": 165.8789932775855,
"volume_molar": 12.48683308305892,
"formula_full": "Li6 Sc2",
"formula_reduced": "Li3Sc",
"formula_anonymous": "AB3",
"energy": -22.34163891,
"energy_per_atom": -2.79270486375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.34163891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3035944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.242000Z",
"spacegroup": 194
}
]
}