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{
"id": "jvasp-28554",
"created_at": "2022-09-04T14:37:51.194297Z",
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"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.354855 -0.000250 -0.000653\n-1.677644 2.905192 0.000642\n-0.005541 0.003229 26.515366\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.666524 0.332186 0.530272 Te\n0.666608 0.331788 0.673389 Te\n0.332603 0.666304 0.100008 Mo\n0.333354 0.665412 0.601906 Mo\n0.667486 0.335081 0.339048 W\n0.335192 0.668552 0.402129 Se\n0.333344 0.668504 0.275974 Se\n0.666472 0.332946 0.042867 S\n0.665030 0.332423 0.157246 S\n",
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{
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"structure_string": "Rb4 Er4 Se4 Cl8 O12\n1.0\n6.511818 0.000000 -0.815699\n0.000000 6.926431 0.000000\n-0.012108 0.000000 16.615293\nRb Er Se Cl O\n4 4 4 8 12\ndirect\n0.177675 0.198958 0.940092 Rb\n0.677676 0.301042 0.440092 Rb\n0.822325 0.801042 0.059908 Rb\n0.322325 0.698958 0.559907 Rb\n0.876647 0.653257 0.740402 Er\n0.623353 0.153257 0.759598 Er\n0.123353 0.346743 0.259598 Er\n0.376647 0.846743 0.240402 Er\n0.923590 0.841232 0.297518 Se\n0.423589 0.658768 0.797518 Se\n0.576411 0.341232 0.202482 Se\n0.076410 0.158768 0.702482 Se\n0.674362 0.135681 0.918766 Cl\n0.493494 0.162211 0.604020 Cl\n0.993494 0.337789 0.104020 Cl\n0.006506 0.662211 0.895979 Cl\n0.325638 0.864319 0.081234 Cl\n0.825638 0.635681 0.581233 Cl\n0.506506 0.837789 0.395979 Cl\n0.174362 0.364319 0.418766 Cl\n0.423674 0.169768 0.243251 O\n0.716838 0.851633 0.225295 O\n0.919713 0.975948 0.732208 O\n0.419713 0.524051 0.232208 O\n0.923674 0.330232 0.743251 O\n0.576326 0.830232 0.756749 O\n0.080287 0.024051 0.267792 O\n0.216837 0.648367 0.725295 O\n0.076326 0.669768 0.256749 O\n0.580287 0.475949 0.767792 O\n0.283162 0.148367 0.774705 O\n0.783163 0.351633 0.274705 O\n",
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{
"id": "jvasp-29003",
"created_at": "2022-09-04T14:37:45.144268Z",
"updated_at": "2022-09-04T14:37:45.144288Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.346311 -0.000000 0.000000\n-1.673156 2.897486 -0.004145\n0.000004 -0.049406 34.024368\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.666175 0.332350 0.026484 Te\n0.668325 0.336650 0.138169 Te\n0.333859 0.667720 0.082261 Mo\n0.666699 0.333402 0.286815 Mo\n0.333259 0.666522 0.473152 W\n0.666152 0.332308 0.660662 W\n0.334152 0.668306 0.335802 Se\n0.333797 0.667598 0.709852 Se\n0.332530 0.665062 0.237819 Se\n0.331804 0.663613 0.611415 Se\n0.665990 0.331982 0.428346 S\n0.667244 0.334490 0.517973 S\n",
"nsites": 12,
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"density_atomic": 0.036375119937535984,
"volume": 329.89581946689435,
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"formula_full": "Te2 Mo2 W2 Se4 S2",
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{
"id": "jvasp-47581",
"created_at": "2022-09-04T14:36:40.943658Z",
"updated_at": "2022-09-04T14:36:40.943675Z",
"structure_string": "Li4 Mn3 Ni1 P4 O16\n1.0\n0.000000 4.731199 -0.001772\n6.060749 0.000000 0.000000\n0.000000 -0.014548 -10.326680\nLi Mn Ni P O\n4 3 1 4 16\ndirect\n0.998430 0.250802 0.005243 Li\n0.998430 0.749198 0.005243 Li\n0.501829 0.747113 0.494139 Li\n0.501829 0.252887 0.494139 Li\n0.029999 0.000000 0.718006 Mn\n0.471539 0.000000 0.221665 Mn\n0.524666 0.500000 0.779367 Mn\n0.973932 0.500000 0.278477 Ni\n0.915570 0.000000 0.407475 P\n0.587699 0.000000 0.909279 P\n0.412063 0.500000 0.097181 P\n0.084473 0.500000 0.586097 P\n0.782003 0.795209 0.337184 O\n0.760882 0.500000 0.591403 O\n0.737066 0.500000 0.101474 O\n0.721860 0.203742 0.838922 O\n0.721860 0.796259 0.838922 O\n0.712267 0.000000 0.048604 O\n0.292174 0.500000 0.956878 O\n0.221007 0.297633 0.657708 O\n0.274000 0.296476 0.166174 O\n0.263704 0.000000 0.906265 O\n0.239821 0.000000 0.406190 O\n0.221007 0.702367 0.657708 O\n0.782003 0.204792 0.337184 O\n0.207853 0.500000 0.446623 O\n0.274000 0.703524 0.166174 O\n0.788029 0.000000 0.546274 O\n",
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"density_atomic": 0.09455828108795436,
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"formula_full": "Li4 Mn3 Ni1 P4 O16",
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{
"id": "jvasp-28714",
"created_at": "2022-09-04T14:36:43.442269Z",
"updated_at": "2022-09-04T14:36:43.442284Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.315186 0.000000 -0.000000\n-1.657594 2.871037 -0.000008\n-0.000000 -0.000279 35.865944\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.666687 0.333372 0.416898 Te\n0.666698 0.333394 0.524416 Te\n0.333297 0.666591 0.098171 Mo\n0.666680 0.333357 0.275483 Mo\n0.666670 0.333338 0.658618 Mo\n0.333361 0.666719 0.470647 W\n0.333355 0.666709 0.322257 Se\n0.333337 0.666673 0.228696 Se\n0.333330 0.666660 0.701159 S\n0.666632 0.333259 0.055605 S\n0.666628 0.333254 0.140770 S\n0.333341 0.666681 0.616026 S\n",
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"density_atomic": 0.0351521822206803,
"volume": 341.3728321236429,
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"formula_full": "Te2 Mo3 W1 Se2 S4",
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{
"id": "jvasp-28885",
"created_at": "2022-09-04T14:37:55.071670Z",
"updated_at": "2022-09-04T14:37:55.071698Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.353495 -0.000000 0.000000\n-1.676748 2.904204 -0.000015\n0.000000 -0.000195 37.867049\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333355 0.666713 0.332132 Te\n0.333357 0.666715 0.231264 Te\n0.333313 0.666627 0.469734 Mo\n0.333310 0.666620 0.093942 W\n0.666687 0.333372 0.281780 W\n0.666683 0.333364 0.657518 W\n0.333353 0.666708 0.701425 Se\n0.666649 0.333296 0.425822 Se\n0.666649 0.333295 0.513675 Se\n0.333353 0.666707 0.613365 Se\n0.666642 0.333282 0.053889 S\n0.666645 0.333287 0.134201 S\n",
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{
"id": "jvasp-109905",
"created_at": "2022-09-04T14:37:55.455150Z",
"updated_at": "2022-09-04T14:37:55.455176Z",
"structure_string": "Ba1 Na1 Cu1 Br1 O2\n1.0\n3.974440 -0.000000 0.000000\n0.000000 3.974440 0.000000\n-0.000000 -0.000000 7.188690\nBa Na Cu Br O\n1 1 1 1 2\ndirect\n0.000000 0.000000 0.472257 Ba\n0.000000 0.000000 0.033410 Na\n0.500000 0.500000 0.210915 Cu\n0.500000 0.500000 0.755728 Br\n-0.000000 0.500000 0.231885 O\n0.500000 0.000000 0.231885 O\n",
"nsites": 6,
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{
"id": "jvasp-32877",
"created_at": "2022-09-04T14:37:55.833085Z",
"updated_at": "2022-09-04T14:37:55.833104Z",
"structure_string": "Ni4 H16 C8 S16 N8\n1.0\n7.032317 0.041532 0.000000\n0.006073 8.448827 0.000000\n0.000000 0.000000 12.732671\nNi H C S N\n4 16 8 16 8\ndirect\n0.861224 0.975495 0.873391 Ni\n0.638776 0.524505 0.373391 Ni\n0.138776 0.024505 0.126609 Ni\n0.361224 0.475495 0.626608 Ni\n0.514194 0.883351 0.853347 H\n0.309650 0.446884 0.912742 H\n0.014194 0.383351 0.646653 H\n0.190350 0.053116 0.412742 H\n0.682876 0.042878 0.487584 H\n0.866224 0.484305 0.736120 H\n0.633777 0.015695 0.236120 H\n0.182875 0.542879 0.012416 H\n0.809651 0.946884 0.587258 H\n0.985806 0.616649 0.353347 H\n0.485806 0.116649 0.146653 H\n0.817125 0.457122 0.987584 H\n0.690349 0.553116 0.087258 H\n0.317124 0.957122 0.512416 H\n0.133776 0.515695 0.263880 H\n0.366223 0.984306 0.763880 H\n0.604021 0.254125 0.261776 C\n0.191726 0.300869 0.025043 C\n0.395979 0.745875 0.738224 C\n0.808274 0.699131 0.974957 C\n0.691726 0.800869 0.474957 C\n0.104020 0.754126 0.238224 C\n0.308274 0.199131 0.525043 C\n0.895980 0.245874 0.761776 C\n0.282578 0.121500 0.985940 S\n0.782578 0.621500 0.514060 S\n0.506679 0.434498 0.228217 S\n0.051523 0.275922 0.133761 S\n0.448477 0.224078 0.633761 S\n0.493321 0.565502 0.771783 S\n0.993322 0.065503 0.728217 S\n0.948477 0.724078 0.866239 S\n0.258883 0.724588 0.627755 S\n0.217422 0.378500 0.485940 S\n0.717422 0.878500 0.014060 S\n0.006678 0.934498 0.271783 S\n0.741117 0.275412 0.372245 S\n0.241116 0.775413 0.127755 S\n0.758884 0.224587 0.872245 S\n0.551523 0.775922 0.366239 S\n0.575433 0.120564 0.210557 N\n0.225271 0.438012 0.978495 N\n0.075432 0.620565 0.289443 N\n0.924568 0.379435 0.710557 N\n0.274729 0.061988 0.478495 N\n0.424567 0.879436 0.789443 N\n0.725271 0.938012 0.521505 N\n0.774729 0.561988 0.021505 N\n",
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{
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"created_at": "2022-09-04T14:37:55.873545Z",
"updated_at": "2022-09-04T14:37:55.873571Z",
"structure_string": "Co1 Sn2 H12 O6 F6\n1.0\n6.146463 -0.023640 2.214333\n0.790788 6.910172 1.626801\n0.174235 0.113491 6.909515\nCo Sn H O F\n1 2 12 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.351229 0.371657 0.323850 Sn\n0.648770 0.628342 0.676150 Sn\n0.886227 0.262882 0.253347 H\n0.274412 0.271003 0.899324 H\n0.345516 0.818171 0.092342 H\n0.725587 0.728996 0.100676 H\n0.758116 0.032489 0.745742 H\n0.754829 0.075794 0.370844 H\n0.083335 0.363981 0.800989 H\n0.654483 0.181829 0.907658 H\n0.916664 0.636018 0.199011 H\n0.245170 0.924205 0.629157 H\n0.241883 0.967511 0.254259 H\n0.113772 0.737117 0.746654 H\n0.821586 0.758214 0.171041 O\n0.178413 0.241785 0.828960 O\n0.207569 0.892951 0.166999 O\n0.204279 0.826113 0.764910 O\n0.795720 0.173887 0.235090 O\n0.792430 0.107049 0.833002 O\n0.700393 0.926515 0.595961 F\n0.030047 0.421247 0.287182 F\n0.969952 0.578752 0.712819 F\n0.440894 0.321841 0.006411 F\n0.559105 0.678159 0.993589 F\n0.299606 0.073485 0.404040 F\n",
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{
"id": "jvasp-44507",
"created_at": "2022-09-04T14:36:54.273501Z",
"updated_at": "2022-09-04T14:36:54.273520Z",
"structure_string": "Li4 Mn2 B2 As2 O14\n1.0\n0.000000 5.103626 0.020816\n6.335291 0.000000 0.000000\n0.000000 -0.521997 -8.633073\nLi Mn B As O\n4 2 2 2 14\ndirect\n0.767561 0.478716 0.191740 Li\n0.767561 0.021284 0.191740 Li\n0.232439 0.521284 0.808259 Li\n0.232439 0.978716 0.808259 Li\n0.209219 0.250000 0.321200 Mn\n0.790781 0.750000 0.678799 Mn\n0.268974 0.250000 0.050175 B\n0.731026 0.750000 0.949824 B\n0.279505 0.750000 0.427312 As\n0.720495 0.250000 0.572687 As\n0.531630 0.750000 0.826604 O\n0.818871 0.046197 0.692249 O\n0.818871 0.453802 0.692249 O\n0.140926 0.750000 0.602384 O\n0.385901 0.250000 0.525929 O\n0.614099 0.750000 0.474070 O\n0.026656 0.250000 0.122318 O\n0.181129 0.546197 0.307750 O\n0.181129 0.953802 0.307750 O\n0.468371 0.250000 0.173395 O\n0.973344 0.750000 0.877681 O\n0.698411 0.750000 0.099687 O\n0.859074 0.250000 0.397616 O\n0.301589 0.250000 0.900312 O\n",
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{
"id": "jvasp-101854",
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"structure_string": "H2 C6 S4 N2 O2\n1.0\n4.127794 -0.002097 0.356320\n0.113596 4.425245 0.046546\n-0.027881 -0.066929 12.106913\nH C S N O\n2 6 4 2 2\ndirect\n0.921696 0.730591 0.361114 H\n0.421681 0.730600 0.861114 H\n0.857660 0.688396 0.197195 C\n0.357649 0.688405 0.697195 C\n0.389645 0.165489 0.806716 C\n0.889657 0.165480 0.306717 C\n0.734356 0.372850 0.225102 C\n0.234346 0.372859 0.725101 C\n0.464072 0.296460 0.930161 S\n0.964076 0.296451 0.430162 S\n0.916792 0.793562 0.067931 S\n0.416790 0.793569 0.567931 S\n0.895441 0.860450 0.289915 N\n0.395423 0.860459 0.789915 N\n0.482864 0.293576 0.188113 O\n0.982852 0.293583 0.688111 O\n",
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{
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"created_at": "2022-09-04T14:36:22.364218Z",
"updated_at": "2022-09-04T14:36:22.364244Z",
"structure_string": "Rb1 Na3 Li12 Si4 O16\n1.0\n5.840629 -0.000022 2.393559\n2.920275 7.706914 1.196804\n-0.002195 0.000026 8.328167\nRb Na Li Si O\n1 3 12 4 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Na\n0.750001 0.500001 0.500000 Na\n0.250001 0.500000 0.500000 Na\n0.148159 0.872923 0.340549 Li\n0.638370 0.872924 0.340551 Li\n0.851843 0.127077 0.659451 Li\n0.978918 0.659451 0.872925 Li\n0.925700 0.358869 0.789732 Li\n0.511295 0.340548 0.127075 Li\n0.361632 0.127076 0.659449 Li\n0.488706 0.659452 0.872924 Li\n0.284573 0.789732 0.641129 Li\n0.074302 0.641131 0.210268 Li\n0.715429 0.210269 0.358870 Li\n0.021084 0.340550 0.127074 Li\n0.424633 0.355280 0.795457 Si\n0.575369 0.644720 0.204542 Si\n0.779913 0.795457 0.644718 Si\n0.220089 0.204543 0.355281 Si\n0.106012 0.219484 0.568491 O\n0.674504 0.431510 0.219481 O\n0.325497 0.568490 0.780519 O\n0.893990 0.780516 0.431509 O\n0.161708 0.404154 0.272431 O\n0.838294 0.595846 0.727569 O\n0.434141 0.727567 0.404153 O\n0.522041 0.111126 0.280360 O\n0.633166 0.280357 0.888875 O\n0.802403 0.719642 0.111124 O\n0.366835 0.719643 0.111125 O\n0.477961 0.888874 0.719640 O\n0.197599 0.280358 0.888876 O\n0.086473 0.111126 0.280360 O\n0.565860 0.272433 0.595846 O\n0.913529 0.888874 0.719640 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Rb",
"Na",
"Li",
"Si",
"O"
],
"chemical_system": "Li-Na-O-Rb-Si",
"density": 2.684285558234981,
"density_atomic": 0.0960208212623999,
"volume": 374.9186845801014,
"volume_molar": 6.271703033598367,
"formula_full": "Rb1 Na3 Li12 Si4 O16",
"formula_reduced": "RbNa3Li12(SiO4)4",
"formula_anonymous": "AB3C4D12E16",
"energy_above_hull": 1.956729094444444,
"spacegroup": 87
}
]
}