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"results": [
{
"id": "jvasp-56677",
"created_at": "2022-09-04T14:38:31.035707Z",
"updated_at": "2022-09-04T14:38:31.035717Z",
"structure_string": "Na8 Mn8 O12\n1.0\n6.378173 -0.000000 0.000000\n-0.000000 6.378173 -0.000000\n0.000000 -0.000000 9.456884\nNa Mn O\n8 8 12\ndirect\n0.523992 0.735293 0.362011 Na\n0.476008 0.264706 0.862010 Na\n0.235293 0.976007 0.612011 Na\n0.764706 0.023992 0.112011 Na\n0.023992 0.764706 0.887989 Na\n0.976007 0.235293 0.387989 Na\n0.264706 0.476008 0.137989 Na\n0.735293 0.523992 0.637989 Na\n0.240357 0.460074 0.616312 Mn\n0.039926 0.740357 0.366312 Mn\n0.259643 0.960074 0.133687 Mn\n0.539925 0.759642 0.883687 Mn\n0.960074 0.259643 0.866312 Mn\n0.740357 0.039926 0.633687 Mn\n0.460074 0.240357 0.383687 Mn\n0.759642 0.539925 0.116312 Mn\n0.755618 0.505991 0.895954 O\n0.185847 0.185847 0.000000 O\n0.685846 0.314153 0.250000 O\n0.814153 0.814153 0.500000 O\n0.744381 0.005991 0.854045 O\n0.255619 0.994009 0.354045 O\n0.314153 0.685846 0.750000 O\n0.244381 0.494009 0.395954 O\n0.994009 0.255619 0.645954 O\n0.505991 0.755618 0.104046 O\n0.494009 0.244381 0.604045 O\n0.005991 0.744381 0.145954 O\n",
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{
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"structure_string": "Na12 Fe4 O12\n1.0\n0.000000 5.753412 0.035186\n12.625346 0.000000 0.000000\n0.000000 -3.293623 -5.314843\nNa Fe O\n12 4 12\ndirect\n0.447071 0.221322 0.307564 Na\n0.552929 0.721322 0.192435 Na\n0.542802 0.515866 0.781970 Na\n0.447071 0.278678 0.807564 Na\n0.542802 0.984134 0.281970 Na\n0.457197 0.484134 0.218029 Na\n0.064963 0.402313 0.360256 Na\n0.935037 0.902313 0.139743 Na\n0.935037 0.597687 0.639743 Na\n0.064963 0.097687 0.860256 Na\n0.457197 0.015866 0.718029 Na\n0.552929 0.778678 0.692434 Na\n0.917195 0.336721 0.743297 Fe\n0.082805 0.836721 0.756701 Fe\n0.082805 0.663279 0.256701 Fe\n0.917195 0.163279 0.243298 Fe\n0.970983 0.227850 0.548899 O\n0.029016 0.727850 0.951099 O\n0.029016 0.772150 0.451100 O\n0.970983 0.272150 0.048899 O\n0.452017 0.873131 0.953163 O\n0.547983 0.373130 0.546836 O\n0.179865 0.061570 0.300309 O\n0.820134 0.561570 0.199690 O\n0.820134 0.938430 0.699690 O\n0.179865 0.438430 0.800309 O\n0.547983 0.126870 0.046836 O\n0.452017 0.626870 0.453163 O\n",
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"density_atomic": 0.07280276730423467,
"volume": 384.60076500926283,
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"formula_full": "Na12 Fe4 O12",
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"formula_anonymous": "AB3C3",
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"spacegroup": 14
},
{
"id": "jvasp-29196",
"created_at": "2022-09-04T14:37:29.475557Z",
"updated_at": "2022-09-04T14:37:29.475591Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n3.444139 0.000000 0.000015\n-1.722069 2.982695 0.000006\n0.000161 0.000160 37.431270\nTe Mo W Se\n4 2 2 4\ndirect\n0.333321 0.666634 0.328118 Te\n0.666676 0.333351 0.422629 Te\n0.666669 0.333356 0.522471 Te\n0.333337 0.666648 0.228772 Te\n0.333329 0.666638 0.095359 Mo\n0.666660 0.333305 0.278440 Mo\n0.333342 0.666692 0.472563 W\n0.666670 0.333367 0.656554 W\n0.333330 0.666696 0.700371 Se\n0.666671 0.333316 0.051725 Se\n0.666647 0.333284 0.139082 Se\n0.333343 0.666703 0.612667 Se\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.031207369767633608,
"volume": 384.5245558773643,
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"formula_full": "Te4 Mo2 W2 Se4",
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{
"id": "jvasp-101842",
"created_at": "2022-09-04T14:37:04.343228Z",
"updated_at": "2022-09-04T14:37:04.343253Z",
"structure_string": "H10 C18 S4 N2 O2\n1.0\n4.679759 -0.132615 -0.475027\n-0.718930 7.747461 -2.245204\n-0.227162 0.235148 10.587951\nH C S N O\n10 18 4 2 2\ndirect\n0.602214 0.834438 0.485368 H\n0.548799 0.915245 0.861605 H\n0.956860 0.068675 0.602727 H\n0.460720 0.066294 0.103178 H\n0.707139 0.579425 0.854382 H\n0.054061 0.912227 0.362020 H\n0.341197 0.330438 0.731447 H\n0.843028 0.329216 0.231664 H\n0.101908 0.834813 0.985552 H\n0.208669 0.578268 0.354404 H\n0.321370 0.062116 0.292751 C\n0.319415 0.444482 0.030840 C\n0.818534 0.444906 0.530729 C\n0.179221 0.314780 0.913768 C\n0.679255 0.314609 0.413823 C\n0.940450 0.812812 0.167156 C\n0.438450 0.813992 0.666838 C\n0.819593 0.063251 0.792480 C\n0.560955 0.573873 0.042134 C\n0.189405 0.265946 0.779037 C\n0.690775 0.265004 0.279220 C\n0.945646 0.772295 0.031681 C\n0.445199 0.772430 0.531461 C\n0.984034 0.123330 0.709215 C\n0.486338 0.121877 0.209522 C\n0.730834 0.634558 0.961184 C\n0.231090 0.634215 0.461072 C\n0.060150 0.574242 0.541962 C\n0.166324 0.687808 0.706385 S\n0.668891 0.686262 0.206710 S\n0.413902 0.182802 0.455052 S\n0.914315 0.182710 0.955025 S\n0.602336 0.930336 0.774168 N\n0.105468 0.928469 0.274538 N\n0.720736 0.443687 0.637257 O\n0.222533 0.442557 0.137456 O\n",
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"elements": [
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"formula_full": "H10 C18 S4 N2 O2",
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{
"id": "jvasp-29083",
"created_at": "2022-09-04T14:37:43.016835Z",
"updated_at": "2022-09-04T14:37:43.016868Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n3.444116 -0.000000 0.000009\n-1.722059 2.982688 -0.000015\n0.000095 -0.000150 37.421055\nTe Mo W Se\n4 2 2 4\ndirect\n0.333323 0.666642 0.328378 Te\n0.666661 0.333364 0.422960 Te\n0.666673 0.333381 0.522330 Te\n0.333332 0.666637 0.228500 Te\n0.333333 0.666629 0.095231 Mo\n0.333333 0.666707 0.472654 Mo\n0.666661 0.333306 0.278430 W\n0.666678 0.333360 0.656599 W\n0.333344 0.666698 0.700426 Se\n0.666667 0.333292 0.051584 Se\n0.666664 0.333299 0.138960 Se\n0.333346 0.666690 0.612696 Se\n",
"nsites": 12,
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"elements": [
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"volume": 384.41614973097506,
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"formula_full": "Te4 Mo2 W2 Se4",
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},
{
"id": "jvasp-28932",
"created_at": "2022-09-04T14:37:44.192326Z",
"updated_at": "2022-09-04T14:37:44.192346Z",
"structure_string": "Te4 W4 Se2 S2\n1.0\n3.407692 -0.000000 0.000000\n-1.703847 2.951145 -0.000043\n0.000003 -0.000411 38.224208\nTe W Se S\n4 4 2 2\ndirect\n0.333331 0.666665 0.330341 Te\n0.666611 0.333223 0.421036 Te\n0.666645 0.333291 0.519495 Te\n0.333304 0.666610 0.231804 Te\n0.333293 0.666586 0.094349 W\n0.333294 0.666591 0.470242 W\n0.666648 0.333298 0.281116 W\n0.666764 0.333529 0.657231 W\n0.333406 0.666817 0.700364 Se\n0.333445 0.666893 0.614011 Se\n0.666620 0.333241 0.055019 S\n0.666633 0.333268 0.133737 S\n",
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"formula_full": "Te4 W4 Se2 S2",
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"spacegroup": 156
},
{
"id": "jvasp-112263",
"created_at": "2022-09-04T14:38:26.170285Z",
"updated_at": "2022-09-04T14:38:26.170312Z",
"structure_string": "Rb8 Ti2 O8\n1.0\n6.545979 0.023647 1.243030\n2.356459 5.934056 2.077656\n0.055750 -0.004123 9.918572\nRb Ti O\n8 2 8\ndirect\n0.240283 0.764571 0.035695 Rb\n0.280937 0.507637 0.438484 Rb\n0.252413 0.407927 0.841169 Rb\n0.211098 0.970814 0.625929 Rb\n0.788902 0.029188 0.374071 Rb\n0.747586 0.592075 0.158831 Rb\n0.719063 0.492365 0.561516 Rb\n0.759717 0.235431 0.964305 Rb\n0.730283 0.842499 0.751909 Ti\n0.269717 0.157503 0.248091 Ti\n0.126767 0.165558 0.103172 O\n0.049034 0.295748 0.370963 O\n0.449287 0.323816 0.187726 O\n0.564961 0.132869 0.654547 O\n0.435039 0.867133 0.345453 O\n0.550713 0.676185 0.812274 O\n0.950966 0.704253 0.629037 O\n0.873233 0.834444 0.896828 O\n",
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{
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"created_at": "2022-09-04T14:38:48.317340Z",
"updated_at": "2022-09-04T14:38:48.317369Z",
"structure_string": "Rb4 S4 O16\n1.0\n7.554833 0.000000 0.000000\n-0.000000 6.797994 3.303685\n-0.000000 0.458871 7.706271\nRb S O\n4 4 16\ndirect\n0.493073 0.249989 0.000007 Rb\n0.993073 0.750010 -0.000006 Rb\n0.743424 0.249987 0.500021 Rb\n0.243424 0.750012 0.499980 Rb\n0.993052 0.250019 0.000001 S\n0.493052 0.749980 -0.000000 S\n0.243471 0.250012 0.500004 S\n0.743471 0.749987 0.499997 S\n0.629570 0.926821 0.373390 O\n0.129570 0.073178 0.626611 O\n0.857388 0.698829 0.374088 O\n0.357388 0.301170 0.625913 O\n0.857392 0.801182 0.625877 O\n0.357392 0.198817 0.374124 O\n0.606948 0.926821 0.873409 O\n0.606903 0.573107 0.126621 O\n0.379116 0.801162 0.125877 O\n0.879116 0.198837 0.874124 O\n0.129615 0.426883 0.373374 O\n0.106903 0.426893 0.873380 O\n0.379145 0.698837 0.874073 O\n0.879145 0.301162 0.125928 O\n0.106948 0.073178 0.126592 O\n0.629615 0.573116 0.626627 O\n",
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{
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"created_at": "2022-09-04T14:37:08.500834Z",
"updated_at": "2022-09-04T14:37:08.500857Z",
"structure_string": "Rb6 B2 P4\n1.0\n6.396238 0.009430 1.674200\n-0.202910 6.393025 1.674200\n0.007560 0.007816 9.402135\nRb B P\n6 2 4\ndirect\n0.244515 0.345088 0.983141 Rb\n0.654913 0.755485 0.516858 Rb\n0.755486 0.654912 0.016858 Rb\n0.345087 0.244515 0.483142 Rb\n0.843788 0.156213 0.749999 Rb\n0.156212 0.843787 0.250000 Rb\n0.784104 0.215896 0.250000 B\n0.215896 0.784104 0.750000 B\n0.903610 0.342738 0.354690 P\n0.657262 0.096390 0.145309 P\n0.342738 0.903610 0.854690 P\n0.096390 0.657262 0.645309 P\n",
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"volume": 384.3164517964652,
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"formula_full": "Rb6 B2 P4",
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"spacegroup": 15
},
{
"id": "jvasp-21867",
"created_at": "2022-09-04T14:37:35.701757Z",
"updated_at": "2022-09-04T14:37:35.701777Z",
"structure_string": "Ho10 Si6\n1.0\n4.194971 -7.265904 -0.000000\n4.194971 7.265904 0.000000\n0.000000 -0.000000 6.302279\nHo Si\n10 6\ndirect\n0.000000 0.757442 0.750000 Ho\n0.000000 0.242557 0.250000 Ho\n0.757442 0.757442 0.250000 Ho\n0.757442 0.000000 0.750000 Ho\n0.242557 0.242557 0.750000 Ho\n0.242557 0.000000 0.250000 Ho\n0.333333 0.666667 0.500000 Ho\n0.666667 0.333333 0.000000 Ho\n0.666667 0.333333 0.500000 Ho\n0.333333 0.666667 0.000000 Ho\n0.394211 0.000000 0.750000 Si\n0.394211 0.394211 0.250000 Si\n0.000000 0.605789 0.250000 Si\n0.000000 0.394211 0.750000 Si\n0.605789 0.605789 0.750000 Si\n0.605789 0.000000 0.250000 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 7.856928980282885,
"density_atomic": 0.041646043006493653,
"volume": 384.1901617761189,
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"formula_full": "Ho10 Si6",
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"formula_anonymous": "A3B5",
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"spacegroup": 193
},
{
"id": "jvasp-29192",
"created_at": "2022-09-04T14:36:37.124336Z",
"updated_at": "2022-09-04T14:36:37.124359Z",
"structure_string": "Te4 Mo3 W1 Se4\n1.0\n3.445828 -0.000000 0.000026\n-1.722914 2.984185 -0.000050\n0.000281 -0.000473 37.360768\nTe Mo W Se\n4 3 1 4\ndirect\n0.333332 0.666663 0.328164 Te\n0.666673 0.333359 0.422932 Te\n0.666665 0.333378 0.522938 Te\n0.333319 0.666604 0.228665 Te\n0.333367 0.666601 0.095014 Mo\n0.666659 0.333302 0.278410 Mo\n0.666643 0.333398 0.656550 Mo\n0.333334 0.666698 0.472943 W\n0.333311 0.666748 0.700256 Se\n0.666710 0.333275 0.051309 Se\n0.666688 0.333260 0.138805 Se\n0.333306 0.666709 0.612763 Se\n",
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"elements": [
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],
"chemical_system": "Mo-Se-Te-W",
"density": 5.609900986560781,
"density_atomic": 0.031235330983040408,
"volume": 384.18033753237773,
"volume_molar": 19.279900582035747,
"formula_full": "Te4 Mo3 W1 Se4",
"formula_reduced": "Te4Mo3WSe4",
"formula_anonymous": "AB3C4D4",
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},
{
"id": "jvasp-5827",
"created_at": "2022-09-04T14:35:50.829216Z",
"updated_at": "2022-09-04T14:35:50.829250Z",
"structure_string": "Cu4 Se8 Cl4\n1.0\n0.000000 7.753843 0.082524\n4.874678 0.000000 0.000000\n0.000000 -5.104377 -10.217021\nCu Se Cl\n4 8 4\ndirect\n0.175544 0.329010 0.247072 Cu\n0.824455 0.829010 0.252929 Cu\n0.824455 0.670991 0.752929 Cu\n0.175544 0.170990 0.747072 Cu\n0.293064 0.504038 0.647432 Se\n0.706935 0.004038 0.852569 Se\n0.706936 0.495962 0.352569 Se\n0.293064 -0.004038 0.147432 Se\n0.575888 0.333407 0.652741 Se\n0.424111 0.833407 0.847259 Se\n0.424111 0.666593 0.347259 Se\n0.575889 0.166593 0.152741 Se\n0.902193 0.576806 0.111282 Cl\n0.097807 0.076806 0.388718 Cl\n0.097807 0.423194 0.888718 Cl\n0.902193 0.923194 0.611282 Cl\n",
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"elements": [
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],
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"volume": 384.12434929481003,
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"formula_full": "Cu4 Se8 Cl4",
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"formula_anonymous": "ABC2",
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}
]
}