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{
"id": "jvasp-46728",
"created_at": "2022-09-04T14:36:13.317789Z",
"updated_at": "2022-09-04T14:36:13.317824Z",
"structure_string": "Li4 Mn3 Sb1 P4 O16\n1.0\n0.000000 4.741148 0.112594\n6.192952 0.000000 0.000000\n0.000000 -0.521391 -11.058572\nLi Mn Sb P O\n4 3 1 4 16\ndirect\n0.018137 0.256619 0.987636 Li\n0.018137 0.743380 0.987636 Li\n0.463791 0.759581 0.519720 Li\n0.463791 0.240419 0.519720 Li\n0.015566 0.000000 0.724391 Mn\n0.527797 0.000000 0.191286 Mn\n0.524086 0.500000 0.788514 Mn\n0.968914 0.500000 0.289736 Sb\n0.902980 0.000000 0.426285 P\n0.599700 0.000000 0.901783 P\n0.443454 0.500000 0.069954 P\n0.051025 0.500000 0.608986 P\n0.772539 0.806439 0.348666 O\n0.727506 0.500000 0.607239 O\n0.765254 0.500000 0.059256 O\n0.720933 0.198971 0.834595 O\n0.720933 0.801028 0.834595 O\n0.748924 0.000000 0.032050 O\n0.283331 0.500000 0.941210 O\n0.194148 0.299565 0.672991 O\n0.337444 0.291527 0.133344 O\n0.276385 0.000000 0.898396 O\n0.223947 0.000000 0.438321 O\n0.194148 0.700434 0.672991 O\n0.772539 0.193561 0.348666 O\n0.158836 0.500000 0.478391 O\n0.337444 0.708473 0.133344 O\n0.768314 0.000000 0.550306 O\n",
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"formula_full": "Li4 Mn3 Sb1 P4 O16",
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{
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"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.345587 -0.000111 0.000497\n-1.672889 2.897436 -0.000031\n0.005234 0.002665 35.320536\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.667089 0.333355 0.419115 Te\n0.666653 0.333312 0.526823 Te\n0.332877 0.666681 0.089859 Mo\n0.333426 0.666582 0.472948 Mo\n0.666505 0.333334 0.275851 Mo\n0.667112 0.333348 0.664232 W\n0.332972 0.666568 0.323068 Se\n0.666384 0.333391 0.042716 Se\n0.665960 0.333269 0.137061 Se\n0.333435 0.666796 0.228657 Se\n0.333601 0.666627 0.707381 S\n0.333995 0.666754 0.621034 S\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.03504903880155691,
"volume": 342.37743488323423,
"volume_molar": 17.182042549288088,
"formula_full": "Te2 Mo3 W1 Se4 S2",
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{
"id": "jvasp-119322",
"created_at": "2022-09-04T14:38:50.788261Z",
"updated_at": "2022-09-04T14:38:50.788297Z",
"structure_string": "Li1 Mn1 P3 H1 O10\n1.0\n5.883186 0.173034 1.906492\n0.068207 5.885335 1.906492\n0.069843 0.071099 6.439344\nLi Mn P H O\n1 1 3 1 10\ndirect\n0.104693 -0.104694 0.500000 Li\n0.321287 0.678712 -0.000000 Mn\n0.798207 0.559586 0.087641 P\n0.417676 0.582324 0.499999 P\n0.440413 0.201793 0.912357 P\n0.770735 0.229265 -0.000000 H\n0.644694 0.672398 0.933819 O\n0.299924 0.990024 0.000676 O\n0.380667 0.757772 0.627296 O\n0.674006 0.596893 0.338636 O\n0.696898 0.165035 0.876490 O\n0.834965 0.303101 0.123509 O\n0.403106 0.325994 0.661363 O\n0.242228 0.619333 0.372703 O\n0.009975 0.700076 -0.000677 O\n0.327601 0.355305 0.066180 O\n",
"nsites": 16,
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"elements": [
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"volume": 221.33435957186245,
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{
"id": "jvasp-33314",
"created_at": "2022-09-04T14:36:46.773960Z",
"updated_at": "2022-09-04T14:36:46.773979Z",
"structure_string": "Zn2 H16 C4 S4 N12\n1.0\n6.631783 0.000000 -1.981988\n0.000000 14.920772 0.000000\n-0.049822 0.000000 4.188360\nZn H C S N\n2 16 4 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.220656 0.529197 0.405444 H\n0.279344 0.029197 0.594556 H\n0.779344 0.470802 0.594555 H\n0.720656 0.970802 0.405444 H\n0.246662 0.626336 0.607448 H\n0.253338 0.126336 0.392552 H\n0.753338 0.373664 0.392551 H\n0.746662 0.873664 0.607448 H\n0.366948 0.658984 0.186750 H\n0.133052 0.158984 0.813249 H\n0.633052 0.341016 0.813249 H\n0.866948 0.841016 0.186750 H\n0.577612 0.628262 0.476313 H\n0.922388 0.128262 0.523686 H\n0.422388 0.371738 0.523687 H\n0.077612 0.871738 0.476313 H\n0.125019 0.373683 0.048568 C\n0.374982 0.873683 0.951431 C\n0.625018 0.126317 0.048568 C\n0.874981 0.626316 0.951431 C\n0.492256 0.207627 0.130519 S\n0.007744 0.707627 0.869481 S\n0.507743 0.792373 0.869480 S\n0.992256 0.292373 0.130519 S\n0.276597 0.933787 0.006075 N\n0.776597 0.566213 0.006075 N\n0.723403 0.066213 0.993924 N\n0.325917 0.574041 0.543264 N\n0.174084 0.074041 0.456736 N\n0.440367 0.605390 0.327684 N\n0.825916 0.925959 0.543263 N\n0.059633 0.105390 0.672316 N\n0.559633 0.394610 0.672316 N\n0.940367 0.894610 0.327683 N\n0.674083 0.425959 0.456736 N\n0.223403 0.433787 0.993925 N\n",
"nsites": 38,
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"density_atomic": 0.09201628370657385,
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"formula_full": "Zn2 H16 C4 S4 N12",
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{
"id": "jvasp-29031",
"created_at": "2022-09-04T14:36:48.091042Z",
"updated_at": "2022-09-04T14:36:48.091065Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.411136 -0.000002 0.000002\n-1.705569 2.954085 -0.000038\n0.000025 -0.000480 38.436742\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333368 0.666734 0.706294 Te\n0.666638 0.333273 0.045411 Te\n0.666648 0.333294 0.142664 Te\n0.333356 0.666709 0.608474 Te\n0.333312 0.666622 0.093875 Mo\n0.333327 0.666652 0.469648 W\n0.666688 0.333372 0.281815 W\n0.666694 0.333386 0.657537 W\n0.333364 0.666728 0.324848 Se\n0.333356 0.666712 0.238857 Se\n0.666631 0.333257 0.430460 S\n0.666639 0.333275 0.508863 S\n",
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"elements": [
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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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],
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"formula_full": "Li4 Mn2 B2 As2 O14",
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{
"id": "jvasp-107018",
"created_at": "2022-09-04T14:36:55.244656Z",
"updated_at": "2022-09-04T14:36:55.244668Z",
"structure_string": "Zn1 Cu2 Sn1 Se2 S2\n1.0\n6.283056 -0.001564 2.826868\n3.790562 5.006324 2.767321\n0.003597 -0.007226 5.594189\nZn Cu Sn Se S\n1 2 1 2 2\ndirect\n0.010948 0.010947 0.989053 Zn\n0.238848 0.238847 0.261153 Cu\n0.738848 0.738847 0.761153 Cu\n0.503609 0.503608 0.496392 Sn\n0.104748 0.630208 0.369792 Se\n0.630210 0.104748 0.895252 Se\n0.380178 0.892615 0.619823 S\n0.892617 0.380177 0.107384 S\n",
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{
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"created_at": "2022-09-04T14:37:01.198538Z",
"updated_at": "2022-09-04T14:37:01.198551Z",
"structure_string": "Sr2 Fe2 S2 O1 F2\n1.0\n3.913327 0.002640 -0.845915\n-0.184988 3.909489 -0.843674\n-0.002229 -0.007790 9.464313\nSr Fe S O F\n2 2 2 1 2\ndirect\n0.330519 0.330511 0.661028 Sr\n0.669483 0.669481 0.338978 Sr\n0.000020 0.500017 0.999999 Fe\n0.499948 0.000005 0.999998 Fe\n0.093060 0.093057 0.186123 S\n0.906955 0.906943 0.813874 S\n0.500016 0.500002 -0.000006 O\n0.750000 0.249991 0.500001 F\n0.249996 0.749995 0.500004 F\n",
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{
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"created_at": "2022-09-04T14:37:00.828907Z",
"updated_at": "2022-09-04T14:37:00.828936Z",
"structure_string": "Ba1 Al1 Cr1 Cu1 O5\n1.0\n3.757773 0.000000 0.000000\n0.000000 3.757773 0.000000\n0.000000 -0.000000 7.631716\nBa Al Cr Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.996918 Ba\n0.000000 0.000000 0.457895 Al\n0.500000 0.500000 0.685426 Cr\n0.500000 0.500000 0.270803 Cu\n0.000000 0.500000 0.624194 O\n0.500000 0.000000 0.624194 O\n0.000000 0.500000 0.300818 O\n0.500000 0.000000 0.300818 O\n0.500000 0.500000 0.926856 O\n",
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{
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"created_at": "2022-09-04T14:37:02.003016Z",
"updated_at": "2022-09-04T14:37:02.003046Z",
"structure_string": "Ag6 Mo2 Cl1 O7 F3\n1.0\n3.731795 -6.463659 -0.000000\n3.731795 6.463659 0.000000\n0.000000 0.000000 5.942608\nAg Mo Cl O F\n6 2 1 7 3\ndirect\n0.821425 0.178574 0.818505 Ag\n0.495107 0.504892 0.262500 Ag\n0.009786 0.504892 0.262500 Ag\n0.357148 0.178574 0.818505 Ag\n0.821425 0.642851 0.818505 Ag\n0.495106 0.990213 0.262500 Ag\n0.333332 0.666666 0.749371 Mo\n0.000000 0.000000 0.322317 Mo\n0.666666 0.333332 0.504144 Cl\n0.078728 0.539364 0.867370 O\n0.247650 0.123824 0.189594 O\n0.460635 0.921270 0.867370 O\n0.876175 0.123824 0.189594 O\n0.876174 0.752349 0.189594 O\n0.460635 0.539363 0.867370 O\n0.333332 0.666666 0.442474 O\n0.117329 0.882670 0.569080 F\n0.117329 0.234660 0.569080 F\n0.765338 0.882669 0.569080 F\n",
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{
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"created_at": "2022-09-04T14:37:06.912879Z",
"updated_at": "2022-09-04T14:37:06.912897Z",
"structure_string": "Ti1 H12 C2 N6 F6\n1.0\n5.896240 3.710793 -2.619366\n-5.896240 3.710793 2.619366\n-0.074416 0.000000 5.977517\nTi H C N F\n1 12 2 6 6\ndirect\n0.067422 0.932577 0.585264 Ti\n0.053266 0.629571 0.313597 H\n0.370428 0.946734 0.313597 H\n0.055694 0.391861 0.327154 H\n0.608138 0.944305 0.327154 H\n0.371347 0.392505 0.324363 H\n0.607494 0.628653 0.324363 H\n0.763474 0.472665 0.846281 H\n0.527334 0.236525 0.846281 H\n0.079117 0.473331 0.843414 H\n0.526668 0.920882 0.843414 H\n0.081504 0.235641 0.856804 H\n0.764358 0.918495 0.856804 H\n0.342279 0.657720 0.310828 C\n0.792528 0.207471 0.859732 C\n0.133688 0.553790 0.307713 N\n0.446209 0.866311 0.307713 N\n0.446263 0.553736 0.311497 N\n0.688573 0.311426 0.859213 N\n0.001105 0.311410 0.862774 N\n0.688589 0.998894 0.862774 N\n0.227982 0.772017 0.760941 F\n0.906859 0.093140 0.409588 F\n0.261616 0.100036 0.375068 F\n0.899963 0.738383 0.375068 F\n0.234863 0.126774 0.795453 F\n0.873225 0.765136 0.795453 F\n",
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{
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"created_at": "2022-09-04T14:37:07.326401Z",
"updated_at": "2022-09-04T14:37:07.326427Z",
"structure_string": "Na2 Al2 As2 O8 F2\n1.0\n5.240504 -0.007305 -1.415237\n-1.811880 4.917319 -1.415237\n-0.011797 -0.016894 7.076529\nNa Al As O F\n2 2 2 8 2\ndirect\n0.328958 0.671043 0.750000 Na\n0.671041 0.328959 0.250000 Na\n0.000000 0.000000 0.000000 Al\n-0.000000 0.000000 0.500000 Al\n0.313819 0.686181 0.250000 As\n0.686180 0.313821 0.750000 As\n0.097518 0.693538 0.389233 O\n0.306462 0.902482 0.110766 O\n0.902481 0.306464 0.610766 O\n0.693537 0.097520 0.889234 O\n0.363671 0.237073 0.581652 O\n0.636328 0.762929 0.418347 O\n0.762928 0.636330 0.918347 O\n0.237072 0.363672 0.081652 O\n0.066296 0.933705 0.750000 F\n0.933704 0.066297 0.250000 F\n",
"nsites": 16,
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],
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"volume_molar": 6.850644466572521,
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}
]
}