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{
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{
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{
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{
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"structure_string": "Cu6 Mo12 O42\n1.0\n9.249166 0.000000 0.000000\n0.000000 11.628689 -0.472604\n0.000000 -0.123643 10.628683\nCu Mo O\n6 12 42\ndirect\n0.932812 0.805668 0.411720 Cu\n0.067188 0.194332 0.588280 Cu\n0.431514 0.500000 0.250000 Cu\n0.932812 0.194332 0.088280 Cu\n0.568486 0.500000 0.750000 Cu\n0.067188 0.805668 0.911720 Cu\n0.207033 0.159218 0.291692 Mo\n0.752212 0.167832 0.380084 Mo\n0.247788 0.167832 0.880084 Mo\n0.792967 0.159218 0.791692 Mo\n0.294104 0.469120 0.960138 Mo\n0.752212 0.832168 0.119916 Mo\n0.705896 0.469120 0.460138 Mo\n0.247788 0.832168 0.619916 Mo\n0.294104 0.530880 0.539862 Mo\n0.705896 0.530880 0.039862 Mo\n0.792967 0.840782 0.708308 Mo\n0.207033 0.840782 0.208308 Mo\n0.790044 0.194230 0.958507 O\n0.789757 0.834131 0.285616 O\n0.830019 0.000000 0.750000 O\n0.872575 0.503277 0.102225 O\n0.359298 0.945189 0.590167 O\n0.928543 0.241291 0.714656 O\n0.336854 0.309481 0.936660 O\n0.127425 0.503277 0.602225 O\n0.712476 0.485733 0.875527 O\n0.359298 0.054811 0.909833 O\n0.712476 0.514267 0.624473 O\n0.429378 0.547365 0.875737 O\n0.917493 0.848059 0.032682 O\n0.071457 0.241291 0.214656 O\n0.663146 0.690519 0.063340 O\n0.336854 0.690519 0.563340 O\n0.928543 0.758709 0.785344 O\n0.640702 0.054811 0.409833 O\n0.209956 0.194230 0.458507 O\n0.570622 0.452635 0.124263 O\n0.372567 0.802583 0.266534 O\n0.287524 0.514267 0.124473 O\n0.082507 0.848059 0.532682 O\n0.287524 0.485733 0.375527 O\n0.872575 0.496723 0.397775 O\n0.570622 0.547365 0.375737 O\n0.127425 0.496723 0.897775 O\n0.627433 0.802583 0.766534 O\n0.627433 0.197417 0.733466 O\n0.082507 0.151941 0.967318 O\n0.071457 0.758709 0.285344 O\n0.790044 0.805770 0.541493 O\n0.169981 0.000000 0.250000 O\n0.210243 0.834131 0.785616 O\n0.640702 0.945189 0.090167 O\n0.917493 0.151941 0.467318 O\n0.209956 0.805770 0.041493 O\n0.789757 0.165869 0.214384 O\n0.429378 0.452635 0.624263 O\n0.663146 0.309481 0.436659 O\n0.210243 0.165869 0.714384 O\n0.372567 0.197417 0.233466 O\n",
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{
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"structure_string": "Li4 V2 Si12 O30\n1.0\n12.687732 0.000000 0.000000\n0.000000 6.870996 0.000000\n0.000000 2.638648 6.963082\nLi V Si O\n4 2 12 30\ndirect\n0.661430 0.857701 0.458555 Li\n0.835454 0.831747 0.158881 Li\n0.335454 0.168253 0.841119 Li\n0.161430 0.142299 0.541445 Li\n0.249650 0.738626 0.757034 V\n0.749650 0.261374 0.242966 V\n0.332938 0.968724 0.308078 Si\n0.155802 0.992572 0.023832 Si\n0.487815 0.700438 0.916415 Si\n0.990150 0.690696 0.704531 Si\n0.657246 0.468856 0.800841 Si\n0.334043 0.508894 0.477311 Si\n0.834043 0.491106 0.522689 Si\n0.157246 0.531144 0.199159 Si\n0.490150 0.309304 0.295469 Si\n0.987815 0.299562 0.083585 Si\n0.655802 0.007428 0.976168 Si\n0.832938 0.031276 0.691922 Si\n0.192021 0.993074 0.814608 O\n0.764421 0.927173 0.894256 O\n0.560101 0.843891 0.001342 O\n0.264962 0.962094 0.491350 O\n0.946345 0.911054 0.714937 O\n0.383173 0.830727 0.819418 O\n0.115894 0.698710 0.670825 O\n0.363800 0.734048 0.317908 O\n0.223949 0.546197 0.011401 O\n0.559283 0.638688 0.757257 O\n0.116508 0.766531 0.177544 O\n0.958742 0.515054 0.909546 O\n0.929464 0.651337 0.524690 O\n0.316333 0.501263 0.694779 O\n0.724048 0.572313 0.597111 O\n0.224048 0.427687 0.402889 O\n0.816333 0.498737 0.305221 O\n0.429464 0.348663 0.475310 O\n0.458742 0.484946 0.090454 O\n0.616508 0.233469 0.822456 O\n0.059283 0.361312 0.242743 O\n0.723949 0.453803 0.988599 O\n0.863800 0.265952 0.682092 O\n0.615894 0.301290 0.329175 O\n0.883173 0.169273 0.180582 O\n0.446345 0.088946 0.285063 O\n0.764962 0.037906 0.508650 O\n0.060101 0.156109 0.998658 O\n0.264421 0.072827 0.105744 O\n0.692021 0.006926 0.185392 O\n",
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{
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{
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{
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{
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"id": "mp-1179527",
"created_at": "2022-09-04T14:48:28.603015Z",
"structure_string": "Si20 H20 O30\n1.0\n8.569640 0.000000 0.000000\n4.203041 9.799979 0.000000\n4.110810 0.164724 11.553845\nSi H O\n20 20 30\ndirect\n0.807397 0.858247 0.868699 Si\n0.009000 0.712634 0.604325 Si\n0.169658 0.117979 0.125220 Si\n0.993866 0.343521 0.342624 Si\n0.137548 0.145260 0.667506 Si\n0.346514 0.449200 0.757338 Si\n0.021290 0.868897 0.225968 Si\n0.801224 0.591408 0.180901 Si\n0.471620 0.970790 0.772008 Si\n0.696336 0.493295 0.722628 Si\n0.605104 0.993229 0.208191 Si\n0.279779 0.495294 0.343762 Si\n0.661526 0.739326 0.540060 Si\n0.578707 0.755663 0.941495 Si\n0.384279 0.181147 0.471317 Si\n0.486233 0.320077 0.062117 Si\n0.259923 0.880920 0.475296 Si\n0.042424 0.628418 0.002903 Si\n0.746538 0.149807 0.527407 Si\n0.860618 0.371156 0.979933 Si\n0.850043 0.039961 0.908831 H\n0.291310 0.491496 0.585567 H\n0.383251 0.588996 0.873009 H\n0.557611 0.486269 0.341447 H\n0.724315 0.173690 0.139008 H\n0.483940 0.262954 0.286481 H\n0.464872 0.658399 0.467948 H\n0.238629 0.728591 0.002537 H\n0.091452 0.160005 0.931134 H\n0.752132 0.388134 0.510160 H\n0.031219 0.884653 0.698218 H\n0.918239 0.159810 0.299349 H\n0.301551 0.903462 0.647589 H\n0.052221 0.464802 0.892625 H\n0.768584 0.049408 0.364143 H\n0.860360 0.351667 0.171973 H\n0.450088 0.758837 0.729625 H\n0.793888 0.544722 0.852290 H\n0.375267 0.000964 0.386238 H\n0.324589 0.541944 0.141034 H\n0.763681 0.021432 0.884933 O\n0.244093 0.549471 0.653311 O\n0.115454 0.979649 0.156409 O\n0.907364 0.489113 0.274077 O\n0.266096 0.078030 0.757567 O\n0.429077 0.570932 0.787861 O\n0.810070 0.948842 0.221513 O\n0.431365 0.542732 0.372873 O\n0.413091 0.869015 0.889828 O\n0.693122 0.580102 0.596242 O\n0.598349 0.183822 0.164106 O\n0.403719 0.308345 0.362426 O\n0.456656 0.745455 0.493849 O\n0.236431 0.636248 0.009237 O\n0.537963 0.177609 0.525549 O\n0.676634 0.344402 0.991537 O\n0.952344 0.777808 0.944330 O\n0.125981 0.794192 0.507436 O\n0.007948 0.204045 0.004937 O\n0.783902 0.329635 0.444681 O\n0.963785 0.821987 0.725717 O\n0.978680 0.223928 0.240682 O\n0.196415 0.955139 0.617206 O\n0.140847 0.512950 0.884195 O\n0.850877 0.074712 0.387548 O\n0.810059 0.427903 0.120389 O\n0.488176 0.826667 0.674679 O\n0.707000 0.613497 0.813302 O\n0.472613 0.052281 0.364147 O\n0.383090 0.461015 0.184165 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Si",
"H",
"O"
],
"chemical_system": "H-O-Si",
"density": 1.8171816216770071,
"density_atomic": 0.07214126938741344,
"volume": 970.3183849467025,
"volume_molar": 8.347705565949868,
"formula_full": "Si20 H20 O30",
"formula_reduced": "Si2H2O3",
"formula_anonymous": "A2B2C3",
"energy": -431.20801454,
"energy_per_atom": -6.160114493428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.01801454,
"band_gap": 1.6829,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:19.178000Z",
"spacegroup": 1
},
{
"id": "mp-1225801",
"created_at": "2022-09-04T14:48:28.603661Z",
"structure_string": "Cu3 Sb1 Se4\n1.0\n13.531639 -1.998979 0.000000\n13.531639 1.998979 0.000000\n13.236337 0.000000 3.449717\nCu Sb Se\n3 1 4\ndirect\n0.993741 0.993741 0.993741 Cu\n0.250268 0.250268 0.250268 Cu\n0.512381 0.512381 0.512381 Cu\n0.742472 0.742472 0.742472 Sb\n0.934930 0.934930 0.934930 Se\n0.190644 0.190644 0.190644 Se\n0.451010 0.451010 0.451010 Se\n0.674553 0.674553 0.674553 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cu",
"Sb",
"Se"
],
"chemical_system": "Cu-Sb-Se",
"density": 5.589863462812801,
"density_atomic": 0.042866486412949115,
"volume": 186.62597916080566,
"volume_molar": 14.048598949739977,
"formula_full": "Cu3 Sb1 Se4",
"formula_reduced": "Cu3SbSe4",
"formula_anonymous": "AB3C4",
"energy": -32.87487273,
"energy_per_atom": -4.10935909125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.98687273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:42.360000Z",
"spacegroup": 160
}
]
}