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{
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{
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"structure_string": "Sc10 Ga6\n1.0\n8.035126 0.017422 0.089340\n-4.031592 6.950526 0.089340\n-0.001704 -0.002965 5.927698\nSc Ga\n10 6\ndirect\n0.817524 0.182477 0.500000 Sc\n0.182478 0.817523 0.500000 Sc\n0.257665 0.496459 0.243036 Sc\n0.496460 0.257665 0.243036 Sc\n0.742336 0.503540 0.756964 Sc\n0.503542 0.742335 0.756964 Sc\n0.267281 0.267280 0.738189 Sc\n0.732720 0.732720 0.261811 Sc\n0.850854 0.149147 -0.000000 Sc\n0.149147 0.850854 -0.000000 Sc\n0.095596 0.095596 0.301307 Ga\n0.904405 0.904404 0.698693 Ga\n0.900333 0.498817 0.219414 Ga\n0.498817 0.900332 0.219414 Ga\n0.099668 0.501183 0.780586 Ga\n0.501184 0.099667 0.780586 Ga\n",
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{
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"updated_at": "2022-09-04T14:35:41.742711Z",
"structure_string": "V4 H16 N4 O12\n1.0\n4.809879 0.000000 -0.000000\n0.000000 11.827434 0.000000\n0.000000 0.000000 5.826388\nV H N O\n4 16 4 12\ndirect\n0.456667 0.326632 0.750000 V\n0.543333 0.673367 0.250000 V\n0.456667 0.173367 0.250000 V\n0.543333 0.826632 0.750000 V\n0.945205 0.362640 0.393049 H\n0.054796 0.637359 0.893049 H\n0.054796 0.862640 0.106952 H\n0.054796 0.637359 0.606952 H\n0.945205 0.362640 0.106952 H\n0.054796 0.862640 0.393049 H\n0.945205 0.137360 0.893049 H\n0.945205 0.137360 0.606952 H\n0.112362 0.468153 0.250000 H\n0.887638 0.968153 0.250000 H\n0.112362 0.031847 0.750000 H\n0.247725 0.540492 0.750000 H\n0.752275 0.459508 0.250000 H\n0.887638 0.531847 0.750000 H\n0.247725 0.959507 0.250000 H\n0.752275 0.040492 0.750000 H\n0.939628 0.413963 0.250000 N\n0.060372 0.586037 0.750000 N\n0.939628 0.086037 0.750000 N\n0.060372 0.913963 0.250000 N\n0.424256 0.750000 0.500000 O\n0.112075 0.329446 0.750000 O\n0.887925 0.670554 0.250000 O\n0.112075 0.170554 0.250000 O\n0.887925 0.829446 0.750000 O\n0.566848 0.461494 0.750000 O\n0.433152 0.538506 0.250000 O\n0.566848 0.038506 0.250000 O\n0.433152 0.961493 0.750000 O\n0.575744 0.250000 0.500000 O\n0.424256 0.750000 0.000000 O\n0.575744 0.250000 0.000000 O\n",
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{
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"structure_string": "Nd2 P2 H10 C2 O14\n1.0\n6.657046 0.059954 -0.498951\n-0.283739 6.622919 -2.408308\n0.108833 0.045357 7.490502\nNd P H C O\n2 2 10 2 14\ndirect\n0.868497 0.772483 0.059272 Nd\n0.131503 0.227517 0.940728 Nd\n0.330717 0.748318 0.981460 P\n0.669283 0.251682 0.018540 P\n0.439536 0.836529 0.562134 H\n0.714612 0.667856 0.622766 H\n0.532564 0.758543 0.362790 H\n0.560464 0.163471 0.437866 H\n0.285388 0.332144 0.377234 H\n0.835111 0.480453 0.658921 H\n0.605748 0.281331 0.201219 H\n0.164889 0.519547 0.341079 H\n0.467436 0.241456 0.637209 H\n0.394252 0.718669 0.798781 H\n0.934640 0.089548 0.498239 C\n0.065359 0.910452 0.501761 C\n0.817711 0.426366 0.034344 O\n0.824811 0.067982 0.349305 O\n0.518510 0.761408 0.112208 O\n0.559144 0.774153 0.498298 O\n0.481490 0.238592 0.887792 O\n0.199779 0.376002 0.284377 O\n0.946784 0.244280 0.646263 O\n0.182289 0.573634 0.965656 O\n0.203183 0.940244 0.042672 O\n0.175189 0.932018 0.650694 O\n0.796817 0.059756 0.957327 O\n0.053216 0.755720 0.353737 O\n0.800221 0.623998 0.715623 O\n0.440856 0.225847 0.501702 O\n",
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{
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"created_at": "2022-09-04T14:38:32.326319Z",
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"structure_string": "Li4 Nb3 Ni3 Te2 O16\n1.0\n6.075136 -0.078873 0.076096\n3.118806 5.214072 0.076096\n0.033874 0.018920 10.380062\nLi Nb Ni Te O\n4 3 3 2 16\ndirect\n0.665224 0.665223 0.901021 Li\n0.994103 0.994102 0.981743 Li\n0.994009 0.994008 0.501056 Li\n0.335393 0.335393 0.406413 Li\n0.843018 0.343983 0.219495 Nb\n0.343983 0.843017 0.219495 Nb\n0.181447 0.181447 0.731257 Nb\n0.657116 0.167750 0.715721 Ni\n0.167750 0.657116 0.715721 Ni\n0.828936 0.828935 0.210720 Ni\n0.670693 0.670692 0.518506 Te\n0.359965 0.359965 0.991649 Te\n0.144343 0.144343 0.100970 O\n0.685292 0.180040 0.088949 O\n0.324174 0.324174 0.602360 O\n0.013455 0.481729 0.835510 O\n0.481729 0.013456 0.835510 O\n0.834161 0.834160 0.603595 O\n0.482423 0.995506 0.323164 O\n0.507602 0.507602 0.321851 O\n0.331307 0.835798 0.603487 O\n0.002975 0.002975 0.800511 O\n0.994437 0.994436 0.314434 O\n0.661926 0.661925 0.101653 O\n0.484096 0.484096 0.847141 O\n0.835798 0.331307 0.603487 O\n0.995507 0.482422 0.323164 O\n0.180041 0.685291 0.088949 O\n",
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"structure_string": "Zr10 Al6 N2\n1.0\n8.232758 -0.000000 0.000000\n-4.116378 7.129778 0.000000\n-0.000000 -0.000000 5.644542\nZr Al N\n10 6 2\ndirect\n0.222927 0.000000 0.250000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 -0.000000 Zr\n0.333333 0.666667 -0.000000 Zr\n0.222927 0.222927 0.750000 Zr\n0.666667 0.333333 0.500000 Zr\n-0.000000 0.777073 0.750000 Zr\n-0.000000 0.222927 0.250000 Zr\n0.777073 0.000000 0.750000 Zr\n0.777073 0.777073 0.250000 Zr\n0.597642 0.000000 0.250000 Al\n0.402358 0.000000 0.750000 Al\n-0.000000 0.597642 0.250000 Al\n-0.000000 0.402358 0.750000 Al\n0.402358 0.402358 0.250000 Al\n0.597642 0.597642 0.750000 Al\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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"structure_string": "Ca8 Cd4 N8\n1.0\n6.964192 -0.000000 -0.232897\n0.000000 7.480667 0.000000\n0.007284 0.000000 6.359194\nCa Cd N\n8 4 8\ndirect\n0.358608 0.359235 0.917008 Ca\n0.641391 0.859235 0.582991 Ca\n0.641391 0.640765 0.082991 Ca\n0.358608 0.140765 0.417008 Ca\n0.973909 0.139342 0.749078 Ca\n0.026090 0.639342 0.750920 Ca\n0.026090 0.860659 0.250921 Ca\n0.973909 0.360658 0.249079 Ca\n0.680075 0.088866 0.080830 Cd\n0.319925 0.588866 0.419170 Cd\n0.319924 0.911134 0.919169 Cd\n0.680074 0.411134 0.580829 Cd\n0.263333 0.866881 0.571623 N\n0.736666 0.366881 0.928376 N\n0.736666 0.133119 0.428376 N\n0.263333 0.633119 0.071623 N\n0.187322 0.362495 0.592912 N\n0.812677 0.862496 0.907086 N\n0.812677 0.637505 0.407087 N\n0.187322 0.137505 0.092913 N\n",
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"structure_string": "Rb2 Hg1 Au1 Br6\n1.0\n6.726338 -0.000000 3.883453\n2.242113 6.341652 3.883453\n-0.000000 -0.000000 7.766906\nRb Hg Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n0.755362 0.244638 0.244638 Br\n0.244638 0.244638 0.755362 Br\n0.244638 0.755362 0.755362 Br\n0.244638 0.755362 0.244638 Br\n0.755362 0.244638 0.755362 Br\n0.755362 0.755362 0.244638 Br\n",
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{
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"structure_string": "Na4 Tb2 P2 C2 O14\n1.0\n0.000000 5.034325 -0.005768\n6.990519 0.000000 0.000000\n0.000000 -0.149542 -9.413625\nTb Na P C O\n2 4 2 2 14\ndirect\n0.771580 0.750000 0.377073 Tb\n0.228419 0.250000 0.622927 Tb\n0.234750 0.488079 0.207315 Na\n0.234750 0.011922 0.207315 Na\n0.765249 0.511922 0.792685 Na\n0.765249 0.988079 0.792685 Na\n0.697042 0.250000 0.410360 P\n0.302957 0.750000 0.589640 P\n0.733264 0.750000 0.083915 C\n0.266735 0.250000 0.916084 C\n0.470149 0.250000 0.828735 O\n0.180287 0.931416 0.654280 O\n0.180287 0.568584 0.654280 O\n0.750260 0.250000 0.575720 O\n0.610709 0.750000 0.608377 O\n0.389291 0.250000 0.391623 O\n0.965505 0.750000 0.148186 O\n0.819712 0.431416 0.345720 O\n0.819712 0.068584 0.345720 O\n0.529851 0.750000 0.171265 O\n0.034494 0.250000 0.851814 O\n0.297266 0.250000 0.049072 O\n0.249740 0.750000 0.424280 O\n0.702733 0.750000 0.950928 O\n",
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{
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"created_at": "2022-09-04T14:35:52.860035Z",
"updated_at": "2022-09-04T14:35:52.860063Z",
"structure_string": "Rb6 Ho2 O6\n1.0\n3.852630 6.081893 0.136631\n-3.852630 6.081893 -0.136631\n-1.413868 0.000000 7.019312\nRb Ho O\n6 2 6\ndirect\n0.360934 0.639065 0.638951 Rb\n0.799384 0.799385 0.500000 Rb\n0.200615 0.200615 0.500000 Rb\n0.259000 0.259000 -0.000000 Rb\n0.741000 0.741000 0.000000 Rb\n0.639065 0.360935 0.361048 Rb\n0.180510 0.819489 0.146340 Ho\n0.819489 0.180511 0.853660 Ho\n0.097841 0.902159 0.837491 O\n0.169111 0.548601 0.268002 O\n0.451399 0.830889 0.268002 O\n0.548601 0.169111 0.731997 O\n0.830889 0.451399 0.731997 O\n0.902158 0.097841 0.162509 O\n",
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{
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"created_at": "2022-09-04T14:37:28.966833Z",
"updated_at": "2022-09-04T14:37:28.966868Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.346157 0.000000 -0.000000\n-1.673079 2.897176 0.000486\n-0.000000 0.005611 34.170994\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.667943 0.335884 0.024674 Te\n0.667722 0.335442 0.135864 Te\n0.334380 0.668759 0.080209 Mo\n0.332891 0.665782 0.476230 Mo\n0.667117 0.334234 0.284102 Mo\n0.665568 0.331137 0.662325 W\n0.333530 0.667062 0.332905 Se\n0.666314 0.332627 0.427465 Se\n0.666116 0.332230 0.525019 Se\n0.333953 0.667909 0.235310 Se\n0.332065 0.664130 0.706935 S\n0.332405 0.664811 0.617710 S\n",
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"chemical_system": "Mo-S-Se-Te-W",
"density": 5.548188736289209,
"density_atomic": 0.03622450444371035,
"volume": 331.2674716819641,
"volume_molar": 16.624494530650846,
"formula_full": "Te2 Mo3 W1 Se4 S2",
"formula_reduced": "Te2Mo3W(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 3.7227988916666663,
"spacegroup": 156
}
]
}