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{
"id": "jvasp-33963",
"created_at": "2022-09-04T14:38:33.080123Z",
"updated_at": "2022-09-04T14:38:33.080158Z",
"structure_string": "Te8 Mo6 S4\n1.0\n3.437467 -0.202386 0.000561\n1.198174 -8.946311 0.026049\n1.549550 -3.016114 -14.051972\nTe Mo S\n8 6 4\ndirect\n0.299756 0.009395 0.391154 Te\n0.029619 0.323827 0.616862 Te\n0.940691 0.237397 0.881138 Te\n0.058315 0.762871 0.120592 Te\n0.353664 0.673563 0.619040 Te\n0.265654 0.589509 0.879102 Te\n0.980408 0.657502 0.381751 Te\n0.738341 0.412308 0.111110 Te\n0.869880 0.511001 0.749188 Mo\n0.796274 0.155260 0.252258 Mo\n0.195930 0.858931 0.749120 Mo\n0.136308 0.482151 0.245317 Mo\n0.543295 0.164346 0.748987 Mo\n0.458141 0.828760 0.255025 Mo\n0.385674 0.077930 0.150799 S\n0.651923 0.346100 0.350149 S\n0.611306 0.919313 0.857970 S\n0.684818 0.989837 0.640438 S\n",
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{
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"structure_string": "Te8 Mo6 S4\n1.0\n-0.347504 -5.943759 -0.000003\n0.000034 0.000003 13.951332\n-4.982029 3.273330 -0.000013\nTe Mo S\n8 6 4\ndirect\n0.651382 0.380654 0.668236 Te\n0.016860 0.880653 0.668245 Te\n0.983148 0.380654 0.331761 Te\n0.983149 0.119346 0.331761 Te\n0.016860 0.619347 0.668245 Te\n0.348615 0.880654 0.331755 Te\n0.348615 0.619347 0.331755 Te\n0.651382 0.119346 0.668236 Te\n0.317750 0.250000 0.311931 Mo\n0.682251 0.750001 0.688066 Mo\n0.628579 0.250000 -0.000000 Mo\n0.994185 0.750001 0.311933 Mo\n0.005820 0.250000 0.688072 Mo\n0.371417 0.750000 0.000002 Mo\n0.682848 0.861272 -0.000001 S\n0.317149 0.138723 0.000004 S\n0.317149 0.361277 0.000003 S\n0.682849 0.638729 -0.000001 S\n",
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{
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"structure_string": "Te8 Mo6 S4\n1.0\n-0.352353 -5.950695 0.000009\n0.000003 -0.000016 13.951637\n-4.973492 3.272952 -0.000004\nTe Mo S\n8 6 4\ndirect\n0.998415 0.880654 0.682006 Te\n0.998420 0.119350 0.316405 Te\n0.998416 0.619347 0.682006 Te\n0.334908 0.880653 0.350260 Te\n0.334917 0.380651 0.984658 Te\n0.334918 0.119350 0.984658 Te\n0.334910 0.619347 0.350260 Te\n0.998419 0.380650 0.316405 Te\n0.354723 0.250000 0.339073 Mo\n0.666665 0.750000 0.704819 Mo\n0.666669 0.250000 0.961851 Mo\n0.978606 0.750000 0.327590 Mo\n0.978617 0.250000 0.651018 Mo\n0.354721 0.750000 0.015648 Mo\n0.666670 0.861270 0.016270 S\n0.666671 0.638730 0.016270 S\n0.666666 0.138735 0.650399 S\n0.666665 0.361266 0.650399 S\n",
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{
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"created_at": "2022-09-04T14:38:28.532316Z",
"updated_at": "2022-09-04T14:38:28.532341Z",
"structure_string": "Nd8 Sb6\n1.0\n7.758994 -0.000000 -2.743219\n-3.879497 6.719486 -2.743219\n0.000000 0.000000 8.229656\nNd Sb\n8 6\ndirect\n0.358561 0.500000 -0.000000 Nd\n0.641438 0.641439 0.641438 Nd\n0.500000 -0.000000 0.358562 Nd\n-0.000000 0.358562 0.500000 Nd\n0.500000 -0.000000 0.858562 Nd\n-0.000000 0.858562 0.500000 Nd\n0.858561 0.500000 -0.000000 Nd\n0.141438 0.141438 0.141438 Nd\n0.750000 0.875001 0.125000 Sb\n0.625000 0.375000 0.250000 Sb\n0.874999 0.125000 0.750000 Sb\n0.125000 0.750000 0.875000 Sb\n0.375000 0.250000 0.625000 Sb\n0.250000 0.625000 0.375000 Sb\n",
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{
"id": "jvasp-49914",
"created_at": "2022-09-04T14:37:06.415527Z",
"updated_at": "2022-09-04T14:37:06.415557Z",
"structure_string": "Sr8 Hf4 O16\n1.0\n5.826187 0.000000 0.000000\n0.000000 5.827043 0.000000\n0.000000 0.000000 12.640673\nSr Hf O\n8 4 16\ndirect\n0.987300 0.987276 0.648265 Sr\n0.512701 0.987276 0.148265 Sr\n0.987300 0.512723 0.148265 Sr\n0.512701 0.512723 0.648265 Sr\n0.487299 0.487277 0.351735 Sr\n0.012701 0.487277 0.851735 Sr\n0.487299 0.012723 0.851735 Sr\n0.012701 0.012723 0.351735 Sr\n0.000000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.250000 0.250000 0.025583 O\n0.750000 0.250000 0.000087 O\n0.250000 0.250000 0.525583 O\n0.750000 0.250000 0.500086 O\n0.042603 0.457148 0.336530 O\n0.457397 0.457148 0.836530 O\n0.957397 0.542851 0.663470 O\n0.957397 0.957148 0.163470 O\n0.250000 0.750000 0.499913 O\n0.250000 0.750000 0.999913 O\n0.750000 0.750000 0.474417 O\n0.750000 0.750000 0.974416 O\n0.042603 0.042852 0.836530 O\n0.542603 0.957148 0.663470 O\n0.542603 0.542851 0.163470 O\n0.457397 0.042852 0.336530 O\n",
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{
"id": "jvasp-22959",
"created_at": "2022-09-04T14:38:29.699785Z",
"updated_at": "2022-09-04T14:38:29.699807Z",
"structure_string": "Yb8 Si4 O20\n1.0\n7.711688 -0.332986 -3.180776\n-6.330706 9.021943 0.000000\n7.711688 -0.332986 3.180776\nYb Si O\n8 4 20\ndirect\n0.749994 0.547897 0.129731 Yb\n0.870267 0.952102 0.250004 Yb\n0.250005 0.452102 0.870269 Yb\n0.129731 0.047896 0.749995 Yb\n0.788408 0.310886 0.541933 Yb\n0.458067 0.189114 0.211592 Yb\n0.211592 0.689113 0.458066 Yb\n0.541933 0.810885 0.788408 Yb\n0.089545 0.816709 0.253150 Si\n0.746849 0.683288 0.910454 Si\n0.253150 0.316710 0.089545 Si\n0.910454 0.183290 0.746849 Si\n0.589180 0.653878 0.836577 O\n0.192989 0.206008 0.595292 O\n0.404707 0.293991 0.807010 O\n0.145077 0.661344 0.027283 O\n0.972715 0.838655 0.854921 O\n0.854922 0.338656 0.972717 O\n0.027283 0.161343 0.145078 O\n0.163422 0.846121 0.410819 O\n0.836577 0.153878 0.589180 O\n0.416088 0.519635 0.532885 O\n0.239273 0.952642 0.125618 O\n0.874381 0.547355 0.760726 O\n0.760727 0.047357 0.874382 O\n0.125618 0.452642 0.239273 O\n0.595293 0.706008 0.192990 O\n0.467113 0.980363 0.583911 O\n0.583910 0.480363 0.467114 O\n0.532886 0.019635 0.416088 O\n0.410819 0.346120 0.163421 O\n0.807009 0.793990 0.404707 O\n",
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{
"id": "jvasp-98982",
"created_at": "2022-09-04T14:35:47.597211Z",
"updated_at": "2022-09-04T14:35:47.597231Z",
"structure_string": "Ba8 Zn4 O12\n1.0\n5.863206 -0.000000 0.361740\n2.931604 5.755350 0.180870\n-0.024339 0.000000 12.717259\nBa Zn O\n8 4 12\ndirect\n0.862681 0.791962 0.424994 Ba\n0.137319 0.208037 0.575006 Ba\n0.654642 0.208037 0.924994 Ba\n0.562351 0.410365 0.347471 Ba\n0.972716 0.589635 0.847471 Ba\n0.437649 0.589635 0.652530 Ba\n0.027284 0.410365 0.152530 Ba\n0.345358 0.791962 0.075006 Ba\n0.726191 0.004125 0.163621 Zn\n0.273809 0.995875 0.836379 Zn\n0.269685 0.004125 0.336379 Zn\n0.730315 0.995875 0.663621 Zn\n0.131881 0.197285 0.965342 O\n0.856408 0.657179 0.633149 O\n0.486413 0.657179 0.866851 O\n0.143592 0.342821 0.366851 O\n0.404546 0.190910 0.750000 O\n0.996289 0.007424 0.250000 O\n0.003711 0.992576 0.750000 O\n0.329164 0.802715 0.465342 O\n0.868119 0.802715 0.034658 O\n0.670836 0.197285 0.534658 O\n0.513587 0.342821 0.133149 O\n0.595454 0.809090 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:37:56.051441Z",
"updated_at": "2022-09-04T14:37:56.051459Z",
"structure_string": "K4 Ba2 Cd2 Sb4\n1.0\n5.064518 0.000000 0.000000\n0.000000 8.562783 0.000000\n0.000000 0.000000 9.898473\nK Ba Cd Sb\n4 2 2 4\ndirect\n0.500000 0.976763 0.423669 K\n0.000000 0.652276 0.337964 K\n0.500000 0.476763 0.576331 K\n0.000000 0.152276 0.662036 K\n0.000000 0.003940 0.050561 Ba\n0.000000 0.503940 0.949439 Ba\n0.500000 0.847059 0.820513 Cd\n0.500000 0.347059 0.179487 Cd\n0.000000 0.758617 0.675942 Sb\n0.500000 0.715743 0.114948 Sb\n0.000000 0.258617 0.324058 Sb\n0.500000 0.215743 0.885052 Sb\n",
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{
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"structure_string": "P4 H20 N8 O16\n1.0\n5.678166 0.000000 0.000000\n0.000000 7.426346 0.000000\n0.000000 0.000000 10.181809\nP H N O\n4 20 8 16\ndirect\n0.950107 0.688393 0.331797 P\n0.549894 0.311607 0.831797 P\n0.450107 0.811607 0.668203 P\n0.049894 0.188393 0.168203 P\n0.190527 0.647727 0.988230 H\n0.809474 0.147727 0.511770 H\n0.690527 0.852274 0.011770 H\n0.555042 0.468219 0.432877 H\n0.944959 0.531781 0.932877 H\n0.055042 0.031781 0.567123 H\n0.444959 0.968219 0.067123 H\n0.341790 0.398867 0.325891 H\n0.158211 0.601134 0.825891 H\n0.309474 0.352274 0.488230 H\n0.658211 0.898867 0.174109 H\n0.449303 0.094599 0.411057 H\n0.050698 0.905402 0.911057 H\n0.949303 0.405401 0.588943 H\n0.550698 0.594599 0.088943 H\n0.640318 0.199884 0.305275 H\n0.859683 0.800116 0.805275 H\n0.140318 0.300116 0.694725 H\n0.359682 0.699885 0.194725 H\n0.841790 0.101134 0.674109 H\n0.433065 0.366699 0.411702 N\n0.933066 0.133301 0.588298 N\n0.566935 0.866700 0.088298 N\n0.066935 0.633301 0.911702 N\n0.938078 0.798687 0.897161 N\n0.061923 0.298687 0.602839 N\n0.438077 0.701314 0.102839 N\n0.561923 0.201314 0.397161 N\n0.658521 0.448380 0.926759 O\n0.841480 0.551620 0.426759 O\n0.087132 0.124057 0.313056 O\n0.412869 0.875943 0.813057 O\n0.587132 0.375943 0.686944 O\n0.912869 0.624058 0.186944 O\n0.191402 0.367089 0.160237 O\n0.691402 0.132911 0.839764 O\n0.808599 0.867089 0.339763 O\n0.784344 0.208710 0.146462 O\n0.715657 0.791290 0.646462 O\n0.284344 0.291290 0.853538 O\n0.215657 0.708710 0.353538 O\n0.341479 0.948381 0.573241 O\n0.308598 0.632912 0.660237 O\n0.158521 0.051620 0.073241 O\n",
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{
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"updated_at": "2022-09-04T14:36:11.599485Z",
"structure_string": "Cu4 Hg4 S4 I4\n1.0\n7.059173 0.000000 0.000000\n0.000000 7.180392 0.000000\n0.000000 0.000000 8.472455\nCu Hg S I\n4 4 4 4\ndirect\n0.294858 0.077080 0.359222 Cu\n0.794858 0.922920 0.640777 Cu\n0.794858 0.422920 0.859222 Cu\n0.294858 0.577080 0.140778 Cu\n0.185285 0.030261 0.951850 Hg\n0.685284 0.969738 0.048149 Hg\n0.685284 0.469739 0.451851 Hg\n0.185285 0.530261 0.548149 Hg\n0.877316 0.116756 0.841432 S\n0.377316 0.883243 0.158568 S\n0.377316 0.383243 0.341432 S\n0.877316 0.616756 0.658567 S\n0.409011 0.914300 0.625183 I\n0.909010 0.085700 0.374816 I\n0.909010 0.585700 0.125183 I\n0.409011 0.414300 0.874816 I\n",
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{
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"created_at": "2022-09-04T14:38:32.881535Z",
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"structure_string": "Ho10 Sb6\n1.0\n4.461267 -7.727141 -0.000000\n4.461267 7.727141 0.000000\n-0.000000 -0.000000 6.228830\nHo Sb\n10 6\ndirect\n0.333333 0.666667 0.000000 Ho\n0.666667 0.333333 0.500000 Ho\n0.666667 0.333333 0.000000 Ho\n0.333333 0.666667 0.500000 Ho\n0.000000 0.245714 0.250000 Ho\n0.245714 0.245714 0.750000 Ho\n0.754286 0.000000 0.750000 Ho\n0.245714 0.000000 0.250000 Ho\n0.754287 0.754287 0.250000 Ho\n0.000000 0.754286 0.750000 Ho\n0.000000 0.612013 0.250000 Sb\n0.612013 0.612013 0.750000 Sb\n0.387987 0.000000 0.750000 Sb\n0.612013 0.000000 0.250000 Sb\n0.387987 0.387987 0.250000 Sb\n0.000000 0.387987 0.750000 Sb\n",
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{
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"created_at": "2022-09-04T14:37:44.249295Z",
"updated_at": "2022-09-04T14:37:44.249328Z",
"structure_string": "P4 S14\n1.0\n6.056772 0.004695 -0.065431\n0.544201 6.464094 -0.020974\n0.035501 1.386072 10.967730\nP S\n4 14\ndirect\n0.055123 0.172747 0.065473 P\n0.630717 0.798968 0.495050 P\n0.369283 0.201031 0.504951 P\n0.944876 0.827252 0.934528 P\n0.149000 0.769472 0.783905 S\n0.374390 0.990684 0.788761 S\n0.241462 0.253658 0.678602 S\n0.726249 0.563637 0.613729 S\n0.717487 0.099694 0.530679 S\n0.282512 0.900306 0.469321 S\n0.758537 0.746341 0.321398 S\n0.841950 0.153882 0.911202 S\n0.625609 0.009315 0.211240 S\n0.850999 0.230527 0.216095 S\n0.158050 0.846118 0.088799 S\n0.284841 0.364535 0.049412 S\n0.273750 0.436363 0.386271 S\n0.715159 0.635465 0.950589 S\n",
"nsites": 18,
"nelements": 2,
"elements": [
"P",
"S"
],
"chemical_system": "P-S",
"density": 2.214498045551574,
"density_atomic": 0.04190751144671687,
"volume": 429.51727216935853,
"volume_molar": 14.370074843639488,
"formula_full": "P4 S14",
"formula_reduced": "P2S7",
"formula_anonymous": "A2B7",
"energy_above_hull": 2.510553444444444,
"spacegroup": 2
}
]
}