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{
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"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.405860 0.000002 -0.000000\n-1.702929 2.949559 -0.000011\n-0.000005 -0.000167 36.672182\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333349 0.666699 0.331053 Te\n0.333358 0.666723 0.709089 Te\n0.333344 0.666690 0.228630 Te\n0.333338 0.666680 0.606405 Te\n0.333317 0.666630 0.096009 Mo\n0.666677 0.333356 0.279919 Mo\n0.333326 0.666651 0.469221 W\n0.666678 0.333363 0.657819 W\n0.666672 0.333349 0.424171 Se\n0.666633 0.333268 0.514324 Se\n0.666631 0.333263 0.055099 S\n0.666664 0.333325 0.137008 S\n",
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{
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"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.314476 -0.000006 -0.000000\n-1.657243 2.870358 0.000006\n-0.000003 0.000062 37.499004\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333355 0.666707 0.333231 Te\n0.333359 0.666716 0.230368 Te\n0.333300 0.666597 0.093917 Mo\n0.333317 0.666634 0.469722 Mo\n0.666696 0.333389 0.281804 W\n0.666690 0.333380 0.657492 W\n0.333353 0.666702 0.702412 Se\n0.333363 0.666724 0.612501 Se\n0.666651 0.333297 0.053262 S\n0.666643 0.333281 0.428943 S\n0.666648 0.333292 0.134643 S\n0.666640 0.333274 0.510454 S\n",
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{
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"structure_string": "Ba10 Er4 Zr2 Al4 O26\n1.0\n5.987120 -0.000000 0.000000\n-2.993560 5.184998 -0.000000\n0.000000 -0.000000 25.064879\nBa Er Zr Al O\n10 4 2 4 26\ndirect\n0.000000 0.000000 0.362146 Ba\n0.666667 0.333333 0.958099 Ba\n0.000000 0.000000 0.637855 Ba\n0.000000 0.000000 0.862146 Ba\n0.666667 0.333333 0.541901 Ba\n0.333333 0.666667 0.458099 Ba\n0.000000 0.000000 0.137855 Ba\n0.333333 0.666667 0.041901 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.103444 Er\n0.333333 0.666667 0.896556 Er\n0.333333 0.666667 0.603444 Er\n0.666667 0.333333 0.396556 Er\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.666667 0.333333 0.819330 Al\n0.333333 0.666667 0.180670 Al\n0.666667 0.333333 0.680670 Al\n0.333333 0.666667 0.319330 Al\n0.674373 0.837187 0.550230 O\n0.666667 0.333333 0.750000 O\n0.495247 0.504753 0.342195 O\n0.674373 0.837187 0.949770 O\n0.504753 0.009507 0.842195 O\n0.162813 0.837187 0.550230 O\n0.504753 0.495247 0.657805 O\n0.162813 0.325627 0.949770 O\n0.495247 0.504753 0.157805 O\n0.325627 0.162813 0.449770 O\n0.990493 0.495247 0.842195 O\n0.009507 0.504753 0.342195 O\n0.162813 0.837187 0.949770 O\n0.990493 0.495247 0.657805 O\n0.325627 0.162813 0.050230 O\n0.837187 0.162813 0.449770 O\n0.009507 0.504753 0.157805 O\n0.495247 0.990493 0.157805 O\n0.837187 0.162813 0.050230 O\n0.504753 0.495247 0.842195 O\n0.162813 0.325627 0.550230 O\n0.333333 0.666667 0.250000 O\n0.837187 0.674373 0.449770 O\n0.837187 0.674373 0.050230 O\n0.504753 0.009507 0.657805 O\n0.495247 0.990493 0.342195 O\n",
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{
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"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.149024 -0.112854 -0.054432\n0.126917 5.969120 0.050397\n0.083040 1.602439 7.912070\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.915907 0.537662 0.147619 Li\n0.427133 0.032160 0.648048 Li\n0.572867 0.967840 0.351952 Li\n0.084092 0.462338 0.852382 Li\n0.906876 0.257814 0.502579 Mn\n0.093124 0.742187 0.497422 Mn\n0.423231 0.793312 0.014756 Fe\n0.576768 0.206689 0.985245 Fe\n0.590277 0.571159 0.670161 B\n0.928524 0.904432 0.827839 B\n0.071475 0.095569 0.172161 B\n0.409722 0.428842 0.329840 B\n0.060865 0.002920 0.682925 O\n0.950390 0.248669 0.044218 O\n0.939135 0.997081 0.317076 O\n0.336167 0.045176 0.160196 O\n0.554410 0.549316 0.196235 O\n0.518568 0.253052 0.448212 O\n0.146455 0.482541 0.342395 O\n0.853544 0.517459 0.657606 O\n0.481431 0.746949 0.551789 O\n0.445590 0.450685 0.803765 O\n0.663833 0.954825 0.839805 O\n0.049609 0.751332 0.955783 O\n",
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{
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"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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{
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"created_at": "2022-09-04T14:38:03.734406Z",
"updated_at": "2022-09-04T14:38:03.734423Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.346251 0.000000 0.000000\n-1.673126 2.897936 -0.000007\n0.000000 -0.000085 36.185891\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.666655 0.333309 0.414793 Te\n0.666667 0.333334 0.520350 Te\n0.666685 0.333370 0.275164 Mo\n0.333318 0.666638 0.099595 W\n0.333327 0.666657 0.467583 W\n0.666668 0.333338 0.660590 W\n0.333347 0.666699 0.321242 Se\n0.333330 0.666662 0.706792 Se\n0.333354 0.666710 0.229098 Se\n0.333345 0.666692 0.614312 Se\n0.666642 0.333284 0.057525 S\n0.666662 0.333325 0.141702 S\n",
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"chemical_system": "Mo-S-Se-Te-W",
"density": 6.069653742487765,
"density_atomic": 0.03419752466200274,
"volume": 350.9025907168462,
"volume_molar": 17.609873286212643,
"formula_full": "Te2 Mo1 W3 Se4 S2",
"formula_reduced": "Te2MoW3(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 4.112539575,
"spacegroup": 156
},
{
"id": "jvasp-46796",
"created_at": "2022-09-04T14:38:04.293644Z",
"updated_at": "2022-09-04T14:38:04.293663Z",
"structure_string": "Li6 Cr2 P2 C2 O14\n1.0\n0.000000 4.944552 0.122823\n6.435871 0.000000 0.000000\n0.000000 -0.960971 -8.526783\nLi Cr P C O\n6 2 2 2 14\ndirect\n0.831180 0.109224 0.929087 Li\n0.262675 0.530968 0.689400 Li\n0.776683 0.767990 0.619872 Li\n0.223317 0.267990 0.380128 Li\n0.737325 0.030968 0.310600 Li\n0.168820 0.609224 0.070913 Li\n0.262393 0.987221 0.738602 Cr\n0.737607 0.487221 0.261398 Cr\n0.245092 0.796662 0.389286 P\n0.754908 0.296662 0.610714 P\n0.664656 0.724817 0.947893 C\n0.335344 0.224817 0.052107 C\n0.493553 0.242839 0.186725 O\n0.133383 0.594128 0.300356 O\n0.118721 0.987018 0.303112 O\n0.838291 0.287310 0.440972 O\n0.562057 0.794283 0.403859 O\n0.437943 0.294283 0.596141 O\n0.903786 0.802806 0.968473 O\n0.881279 0.487018 0.696888 O\n0.866617 0.094128 0.699644 O\n0.506447 0.742839 0.813275 O\n0.433872 0.124733 0.940430 O\n0.566128 0.624733 0.059570 O\n0.161709 0.787310 0.559028 O\n0.096214 0.302806 0.031527 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.7959513589138454,
"density_atomic": 0.09608848878823696,
"volume": 270.5839203830094,
"volume_molar": 6.267286368996598,
"formula_full": "Li6 Cr2 P2 C2 O14",
"formula_reduced": "Li3CrPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.935610569230769,
"spacegroup": 4
}
]
}