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{
"id": "mp-1184560",
"created_at": "2022-09-04T14:43:11.486621Z",
"structure_string": "Hf1 Zn1 Pd2\n1.0\n0.000000 3.204339 3.204339\n3.204339 0.000000 3.204339\n3.204339 3.204339 0.000000\nHf Zn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
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"structure_string": "Ga2 Si4 As2 H48 C16\n1.0\n9.387888 0.000000 0.000000\n4.177194 8.852212 0.000000\n1.562658 1.646345 9.765976\nGa Si As H C\n2 4 2 48 16\ndirect\n0.468167 0.354774 0.427175 Ga\n0.531833 0.645226 0.572825 Ga\n0.326029 0.357828 0.833704 Si\n0.228140 0.814592 0.263774 Si\n0.771860 0.185408 0.736226 Si\n0.673971 0.642172 0.166296 Si\n0.525302 0.379981 0.661454 As\n0.474698 0.620019 0.338546 As\n0.708982 0.676452 0.912405 H\n0.375346 0.807762 0.760681 H\n0.829786 0.333403 0.879801 H\n0.954362 0.470343 0.118926 H\n0.840347 0.538495 0.524424 H\n0.807023 0.821546 0.103593 H\n0.060399 0.867292 0.074943 H\n0.906923 0.167962 0.500454 H\n0.263247 0.033973 0.322622 H\n0.352437 0.925433 0.596721 H\n0.507459 0.773251 0.965590 H\n0.170214 0.666597 0.120199 H\n0.098846 0.558318 0.702659 H\n0.192977 0.178454 0.896407 H\n0.221459 0.380489 0.322584 H\n0.778541 0.619511 0.677416 H\n0.737444 0.218105 0.983828 H\n0.879488 0.901628 0.799790 H\n0.755476 0.740594 0.515547 H\n0.159653 0.461505 0.475576 H\n0.061627 0.699271 0.424468 H\n0.325017 0.016665 0.147889 H\n0.291018 0.323548 0.087595 H\n0.938373 0.300729 0.575532 H\n0.250038 0.198416 0.718151 H\n0.393106 0.079922 0.837004 H\n0.760243 0.186687 0.348458 H\n0.045638 0.529657 0.881074 H\n0.624654 0.192238 0.239319 H\n0.749962 0.801584 0.281849 H\n0.244524 0.259406 0.484453 H\n0.939601 0.132708 0.925057 H\n0.409250 0.428866 0.026335 H\n0.093077 0.832038 0.499546 H\n0.647563 0.074567 0.403279 H\n0.606894 0.920078 0.162996 H\n0.239757 0.813313 0.651542 H\n0.492541 0.226749 0.034410 H\n0.044669 0.100859 0.627674 H\n0.841026 0.360996 0.185060 H\n0.955331 0.899141 0.372326 H\n0.262556 0.781895 0.016172 H\n0.590750 0.571134 0.973665 H\n0.901154 0.441682 0.297341 H\n0.736753 0.966027 0.677378 H\n0.158974 0.639004 0.814940 H\n0.120512 0.098372 0.200210 H\n0.674983 0.983335 0.852111 H\n0.287504 0.187648 0.819688 C\n0.250480 0.366664 0.428156 C\n0.355397 0.814918 0.653754 C\n0.712496 0.812352 0.180312 C\n0.176968 0.778443 0.103530 C\n0.859506 0.461596 0.195551 C\n0.613799 0.667643 0.988588 C\n0.386201 0.332357 0.011412 C\n0.644603 0.185082 0.346246 C\n0.929374 0.189844 0.596308 C\n0.235880 0.008469 0.230582 C\n0.140494 0.538404 0.804449 C\n0.749520 0.633336 0.571844 C\n0.823032 0.221557 0.896470 C\n0.764120 0.991531 0.769418 C\n0.070626 0.810156 0.403692 C\n",
"nsites": 72,
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"elements": [
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"H",
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],
"chemical_system": "As-C-Ga-H-Si",
"density": 1.313932016485541,
"density_atomic": 0.08871501653699142,
"volume": 811.5875170916327,
"volume_molar": 6.788186481923218,
"formula_full": "Ga2 Si4 As2 H48 C16",
"formula_reduced": "GaSi2As(H3C)8",
"formula_anonymous": "ABC2D8E24",
"energy": -361.36825975,
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"updated_at": "2021-11-28T01:36:00.487000Z",
"spacegroup": 2
},
{
"id": "mp-1522463",
"created_at": "2022-09-04T14:43:11.561287Z",
"structure_string": "Ba1 Sr1 Ca1 Se1 O6\n1.0\n0.000000 -4.107215 -4.107215\n4.107215 0.000000 -4.107215\n4.107215 -4.107215 -0.000000\nBa Sr Ca Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Se\n0.723526 0.276474 0.276474 O\n0.276474 0.723526 0.723526 O\n0.723526 0.276474 0.723526 O\n0.276474 0.723526 0.276474 O\n0.723526 0.723526 0.276474 O\n0.276474 0.276474 0.723526 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ba-Ca-O-Se-Sr",
"density": 5.272433451848258,
"density_atomic": 0.07216517881377593,
"volume": 138.57098623430633,
"volume_molar": 8.34493984355015,
"formula_full": "Ba1 Sr1 Ca1 Se1 O6",
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"formula_anonymous": "ABCDE6",
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"spacegroup": 216
},
{
"id": "mp-1222706",
"created_at": "2022-09-04T14:43:11.562241Z",
"structure_string": "La1 Zn1 Ag1 As2\n1.0\n2.187901 -3.789556 0.000000\n2.187901 3.789556 0.000000\n0.000000 0.000000 7.028565\nLa Zn Ag As\n1 1 1 2\ndirect\n0.333333 0.666667 0.986271 La\n0.000000 0.000000 0.375445 Zn\n0.666667 0.333333 0.637961 Ag\n0.666667 0.333333 0.249891 As\n0.000000 0.000000 0.750432 As\n",
"nsites": 5,
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"Ag",
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"chemical_system": "Ag-As-La-Zn",
"density": 6.582679852319383,
"density_atomic": 0.042900005428681616,
"volume": 116.55010180155256,
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"formula_full": "La1 Zn1 Ag1 As2",
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"updated_at": "2021-11-28T01:36:14.059000Z",
"spacegroup": 156
},
{
"id": "mp-1189433",
"created_at": "2022-09-04T14:43:11.614282Z",
"structure_string": "La10 Sn6 C2\n1.0\n4.779318 -8.278022 0.000000\n4.779318 8.278022 0.000000\n0.000000 0.000000 6.878213\nLa Sn C\n10 6 2\ndirect\n0.666667 0.333333 0.500000 La\n0.333333 0.666667 0.500000 La\n0.333333 0.666667 0.000000 La\n0.666667 0.333333 0.000000 La\n0.787649 0.787649 0.250000 La\n0.212351 0.000000 0.250000 La\n0.000000 0.212351 0.250000 La\n0.212351 0.212351 0.750000 La\n0.787649 0.000000 0.750000 La\n0.000000 0.787649 0.750000 La\n0.410131 0.410131 0.250000 Sn\n0.589869 0.000000 0.250000 Sn\n0.000000 0.589869 0.250000 Sn\n0.589869 0.589869 0.750000 Sn\n0.410131 0.000000 0.750000 Sn\n0.000000 0.410131 0.750000 Sn\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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],
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"density": 6.48453137511636,
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"volume": 544.2496025615968,
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"formula_full": "La10 Sn6 C2",
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{
"id": "mp-1195320",
"created_at": "2022-09-04T14:43:11.434569Z",
"structure_string": "Te8 Xe4 O16 F40\n1.0\n21.304887 0.000000 0.000000\n0.000000 5.420849 0.000000\n0.000000 3.186699 10.600427\nTe Xe O F\n8 4 16 40\ndirect\n0.522863 0.889957 0.785100 Te\n0.977137 0.889957 0.285100 Te\n0.477137 0.110043 0.214900 Te\n0.022863 0.110043 0.714900 Te\n0.240724 0.476895 0.485523 Te\n0.259276 0.476895 0.985523 Te\n0.759276 0.523105 0.514477 Te\n0.740724 0.523105 0.014477 Te\n0.390908 0.333477 0.657200 Xe\n0.109092 0.333477 0.157200 Xe\n0.609092 0.666523 0.342800 Xe\n0.890908 0.666523 0.842800 Xe\n0.475715 0.197352 0.767414 O\n0.024285 0.197352 0.267414 O\n0.524285 0.802648 0.232586 O\n0.975715 0.802648 0.732586 O\n0.307818 0.560283 0.581416 O\n0.192182 0.560283 0.081416 O\n0.692182 0.439717 0.418584 O\n0.807818 0.439717 0.918584 O\n0.349571 0.018278 0.711444 O\n0.150429 0.018278 0.211444 O\n0.650429 0.981722 0.288556 O\n0.849571 0.981722 0.788556 O\n0.427965 0.374295 0.501196 O\n0.072035 0.374295 0.001196 O\n0.572035 0.625705 0.498804 O\n0.927965 0.625705 0.998804 O\n0.480886 0.809210 0.649409 F\n0.019114 0.809210 0.149409 F\n0.519114 0.190790 0.350591 F\n0.980886 0.190790 0.850591 F\n0.463031 0.682202 0.892901 F\n0.036969 0.682202 0.392901 F\n0.536969 0.317798 0.107099 F\n0.963031 0.317798 0.607099 F\n0.584398 0.069676 0.673202 F\n0.915602 0.069676 0.173202 F\n0.415602 0.930324 0.326798 F\n0.084398 0.930324 0.826798 F\n0.564509 0.948810 0.922958 F\n0.935491 0.948810 0.422958 F\n0.435491 0.051190 0.077042 F\n0.064509 0.051190 0.577042 F\n0.571358 0.593356 0.805458 F\n0.928642 0.593356 0.305458 F\n0.428642 0.406644 0.194542 F\n0.071358 0.406644 0.694542 F\n0.284113 0.211700 0.442885 F\n0.215887 0.211700 0.942885 F\n0.715887 0.788300 0.557115 F\n0.784113 0.788300 0.057115 F\n0.206435 0.234404 0.626376 F\n0.293565 0.234404 0.126376 F\n0.793565 0.765596 0.373624 F\n0.706435 0.765596 0.873624 F\n0.192388 0.736777 0.519871 F\n0.307612 0.736777 0.019871 F\n0.807612 0.263223 0.480129 F\n0.692388 0.263223 0.980129 F\n0.268603 0.711041 0.335477 F\n0.231397 0.711041 0.835477 F\n0.731397 0.288959 0.664523 F\n0.768603 0.288959 0.164523 F\n0.171849 0.409329 0.391238 F\n0.328151 0.409329 0.891238 F\n0.828151 0.590671 0.608762 F\n0.671849 0.590671 0.108762 F\n",
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"formula_full": "Te8 Xe4 O16 F40",
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{
"id": "mp-756153",
"created_at": "2022-09-04T14:43:11.448819Z",
"structure_string": "Li6 Fe2 Sb8 O24\n1.0\n5.583900 -0.040926 -0.018981\n-0.014103 5.969206 -8.722439\n0.644585 6.323828 4.347357\nLi Fe Sb O\n6 2 8 24\ndirect\n0.057014 0.250175 0.784651 Li\n0.056292 0.750332 0.784318 Li\n0.567620 0.499702 0.783767 Li\n0.567624 0.000502 0.783673 Li\n0.057933 0.248861 0.279114 Li\n0.057343 0.749454 0.279131 Li\n0.573552 0.500456 0.283055 Fe\n0.578192 0.997337 0.281872 Fe\n0.997514 0.000692 0.989904 Sb\n0.996394 0.499893 0.990863 Sb\n0.483974 0.249256 0.501545 Sb\n0.486902 0.749543 0.503051 Sb\n0.994520 0.498982 0.500470 Sb\n0.993610 0.998186 0.500660 Sb\n0.488742 0.251455 0.991683 Sb\n0.488317 0.751762 0.990344 Sb\n0.779474 0.147371 0.414536 O\n0.784583 0.649974 0.416383 O\n0.964961 0.067338 0.743719 O\n0.964723 0.566839 0.744456 O\n0.162072 0.164055 0.046874 O\n0.162874 0.663148 0.048489 O\n0.288925 0.098206 0.415067 O\n0.290814 0.597974 0.414311 O\n0.293878 0.402745 0.914182 O\n0.293503 0.902698 0.912346 O\n0.465082 0.182771 0.744626 O\n0.464464 0.681480 0.745352 O\n0.460343 0.314228 0.243398 O\n0.462616 0.815902 0.242539 O\n0.662949 0.089128 0.045458 O\n0.661768 0.589479 0.046012 O\n0.653669 0.415210 0.540522 O\n0.654591 0.914605 0.546506 O\n0.788039 0.350338 0.913647 O\n0.788673 0.850326 0.914477 O\n0.956043 0.435864 0.241485 O\n0.958423 0.936862 0.240708 O\n0.154669 0.333618 0.548482 O\n0.155723 0.833253 0.547530 O\n",
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"formula_full": "Li6 Fe2 Sb8 O24",
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{
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"structure_string": "Sr2 Gd1 Cr1 O6\n1.0\n0.000000 -4.116553 -4.116553\n4.116553 -0.000000 -4.116553\n4.116553 -4.116553 0.000000\nSr Gd Cr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Gd\n0.000000 -0.000000 0.000000 Cr\n0.770741 0.229259 0.229259 O\n0.229259 0.770741 0.770741 O\n0.770741 0.229259 0.770741 O\n0.229259 0.770741 0.229259 O\n0.770741 0.770741 0.229259 O\n0.229259 0.229259 0.770741 O\n",
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{
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"structure_string": "Ta3 Nb3 Te12\n1.0\n7.354552 0.000000 0.000000\n-1.816210 7.576717 0.000000\n-1.842535 -3.987635 8.893762\nTa Nb Te\n3 3 12\ndirect\n0.326146 0.725121 0.288768 Ta\n0.999631 0.000367 0.999483 Ta\n0.500004 0.000197 0.999676 Ta\n0.174038 0.274259 0.712086 Nb\n0.674171 0.274348 0.712012 Nb\n0.825754 0.726259 0.287412 Nb\n0.816038 0.290823 0.988118 Te\n0.316039 0.291378 0.987662 Te\n0.184400 0.707518 0.013672 Te\n0.683919 0.709067 0.011605 Te\n0.648532 0.987897 0.306834 Te\n0.150095 0.988073 0.306576 Te\n0.350572 0.011022 0.693914 Te\n0.850884 0.010971 0.693780 Te\n0.455255 0.587852 0.616722 Te\n0.955253 0.587220 0.616856 Te\n0.544290 0.413703 0.382380 Te\n0.044978 0.413924 0.382444 Te\n",
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"elements": [
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"Nb",
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],
"chemical_system": "Nb-Ta-Te",
"density": 7.883234510187733,
"density_atomic": 0.03632032388132351,
"volume": 495.59029426100153,
"volume_molar": 16.580636174053176,
"formula_full": "Ta3 Nb3 Te12",
"formula_reduced": "TaNbTe4",
"formula_anonymous": "ABC4",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:04.248000Z",
"spacegroup": 1
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{
"id": "mp-1247441",
"created_at": "2022-09-04T14:43:11.458295Z",
"structure_string": "Zr1 Co2 N2\n1.0\n3.130589 -0.000001 -0.000007\n-1.565295 2.711168 0.000000\n0.000015 0.000008 6.146811\nZr Co N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.348254 Co\n0.333333 0.666667 0.651746 Co\n0.666667 0.333333 0.771682 N\n0.333333 0.666667 0.228318 N\n",
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"chemical_system": "Co-N-Zr",
"density": 7.546669468127396,
"density_atomic": 0.09583799951481808,
"volume": 52.17137278858706,
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"formula_full": "Zr1 Co2 N2",
"formula_reduced": "Zr(CoN)2",
"formula_anonymous": "AB2C2",
"energy": -42.36082704,
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"updated_at": "2021-11-28T01:36:03.529000Z",
"spacegroup": 164
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{
"id": "mp-1224375",
"created_at": "2022-09-04T14:43:11.460478Z",
"structure_string": "Ge2 Sb2 Te5\n1.0\n2.147032 -3.718769 0.000000\n2.147032 3.718769 0.000000\n0.000000 0.000000 17.101346\nGe Sb Te\n2 2 5\ndirect\n0.333333 0.666667 0.897105 Ge\n0.666667 0.333333 0.102895 Ge\n0.000000 0.000000 0.679932 Sb\n0.000000 0.000000 0.320068 Sb\n0.000000 0.000000 0.000000 Te\n0.666667 0.333333 0.798458 Te\n0.333333 0.666667 0.201542 Te\n0.333333 0.666667 0.580108 Te\n0.666667 0.333333 0.419892 Te\n",
"nsites": 9,
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"elements": [
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"Sb",
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],
"chemical_system": "Ge-Sb-Te",
"density": 6.243626979875427,
"density_atomic": 0.03295675933469375,
"volume": 273.08510247018296,
"volume_molar": 18.27285473927184,
"formula_full": "Ge2 Sb2 Te5",
"formula_reduced": "Ge2Sb2Te5",
"formula_anonymous": "A2B2C5",
"energy": -36.2434366,
"energy_per_atom": -4.027048511111111,
"energy_above_hull": null,
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"band_gap": 0.2878999999999996,
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"updated_at": "2021-11-28T01:36:15.671000Z",
"spacegroup": 164
},
{
"id": "mp-643364",
"created_at": "2022-09-04T14:43:11.463291Z",
"structure_string": "H2 Pb2 Cl2 O2\n1.0\n2.028378 5.482500 0.000000\n-2.028378 5.482500 0.000000\n0.000000 3.372369 6.580856\nH Pb Cl O\n2 2 2 2\ndirect\n0.113916 0.113916 0.401575 H\n0.886084 0.886084 0.598425 H\n0.174918 0.174918 0.758887 Pb\n0.825082 0.825082 0.241113 Pb\n0.433721 0.433721 0.811794 Cl\n0.566279 0.566279 0.188206 Cl\n0.198391 0.198391 0.415375 O\n0.801609 0.801609 0.584625 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-H-O-Pb",
"density": 5.891756630303988,
"density_atomic": 0.05465753878873512,
"volume": 146.3659026236431,
"volume_molar": 11.017950850800403,
"formula_full": "H2 Pb2 Cl2 O2",
"formula_reduced": "HPbClO",
"formula_anonymous": "ABCD",
"energy": -39.553474480000006,
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"updated_at": "2021-11-28T01:36:05.368000Z",
"spacegroup": 12
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]
}