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{
"id": "jvasp-119678",
"created_at": "2022-09-04T14:38:52.437291Z",
"updated_at": "2022-09-04T14:38:52.437316Z",
"structure_string": "Mg2 V2 Ga2 S8\n1.0\n6.297859 0.000732 3.609795\n1.961676 5.909776 3.875307\n-0.020365 0.030892 7.334226\nMg V Ga S\n2 2 2 8\ndirect\n0.866608 0.883376 0.883410 Mg\n0.118145 0.131871 0.131826 Mg\n0.497564 0.523690 0.981201 V\n0.497564 0.981195 0.523692 V\n0.507292 0.490661 0.490666 Ga\n0.011390 0.490646 0.490644 Ga\n0.754137 0.737123 0.737136 S\n0.268107 0.242506 0.721274 S\n0.268103 0.721297 0.242484 S\n0.711528 0.259557 0.259568 S\n0.729302 0.291064 0.750345 S\n0.271614 0.737134 0.737131 S\n0.269363 0.259553 0.259547 S\n0.729298 0.750320 0.291085 S\n",
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"formula_full": "Mg2 V2 Ga2 S8",
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{
"id": "jvasp-116789",
"created_at": "2022-09-04T14:38:52.506260Z",
"updated_at": "2022-09-04T14:38:52.506275Z",
"structure_string": "Fe2 Mo2 Cl2 O8\n1.0\n4.697962 0.016434 0.000000\n-0.115497 6.572319 0.000000\n-0.000000 -0.000000 6.570332\nFe Mo Cl O\n2 2 2 8\ndirect\n0.234988 0.257546 0.250000 Fe\n0.765010 0.742454 0.750000 Fe\n-0.000023 0.248302 0.750000 Mo\n0.000022 0.751698 0.250000 Mo\n0.727408 0.227526 0.250000 Cl\n0.272590 0.772473 0.750000 Cl\n0.222642 0.973006 0.250000 O\n0.777357 0.026994 0.750000 O\n0.231132 0.538245 0.250000 O\n0.768867 0.461755 0.750000 O\n0.774090 0.741669 0.468176 O\n0.774090 0.741669 0.031823 O\n0.225909 0.258331 0.968176 O\n0.225909 0.258331 0.531823 O\n",
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"Cl",
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],
"chemical_system": "Cl-Fe-Mo-O",
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"density_atomic": 0.06900584681302069,
"volume": 202.88135928444754,
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"formula_full": "Fe2 Mo2 Cl2 O8",
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"spacegroup": 11
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{
"id": "jvasp-119326",
"created_at": "2022-09-04T14:38:49.472550Z",
"updated_at": "2022-09-04T14:38:49.472578Z",
"structure_string": "Li2 Mn2 F10\n1.0\n5.143933 0.079455 -0.461054\n2.487096 4.622735 1.540519\n-0.010758 -0.088188 7.001369\nLi Mn F\n2 2 10\ndirect\n0.314833 0.297441 0.767203 Li\n0.685168 0.702557 0.232798 Li\n-0.000000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.137674 0.010718 0.256316 F\n0.216663 0.163234 0.562404 F\n0.025789 0.653664 0.126328 F\n0.313162 0.643730 0.629652 F\n0.616304 0.174202 0.013004 F\n0.862327 0.989280 0.743685 F\n0.383697 0.825796 0.986997 F\n0.686839 0.356268 0.370350 F\n0.974212 0.346334 0.873674 F\n0.783338 0.836764 0.437597 F\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "F-Li-Mn",
"density": 3.140748701086163,
"density_atomic": 0.08439938800047402,
"volume": 165.87798006214655,
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"formula_full": "Li2 Mn2 F10",
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"spacegroup": 2
},
{
"id": "jvasp-120522",
"created_at": "2022-09-04T14:38:52.518107Z",
"updated_at": "2022-09-04T14:38:52.518136Z",
"structure_string": "Li2 Co4 O8\n1.0\n2.787963 -0.000000 0.418755\n-0.051780 4.835931 0.344736\n-0.021993 0.038766 9.636576\nLi Co O\n2 4 8\ndirect\n0.627113 0.544164 0.745776 Li\n0.872886 0.955836 0.254226 Li\n0.495846 0.496760 0.008309 Co\n0.004155 0.003241 0.991692 Co\n0.250000 0.750000 0.500001 Co\n0.750000 0.250000 0.500001 Co\n0.051495 0.672424 0.897012 O\n0.551833 0.191156 0.896336 O\n0.448506 0.827577 0.102989 O\n0.948167 0.308844 0.103666 O\n0.302306 0.096900 0.395388 O\n0.800715 0.601138 0.398571 O\n0.197694 0.403101 0.604613 O\n0.699285 0.898863 0.601431 O\n",
"nsites": 14,
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"elements": [
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"Co",
"O"
],
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"density": 4.825931889604894,
"density_atomic": 0.10774984709456974,
"volume": 129.93057881291006,
"volume_molar": 5.589001675997272,
"formula_full": "Li2 Co4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-117207",
"created_at": "2022-09-04T14:38:49.378002Z",
"updated_at": "2022-09-04T14:38:49.378027Z",
"structure_string": "Lu2 Cu6 S6\n1.0\n3.834257 -0.000000 0.000000\n-1.917129 3.320564 0.000000\n-0.000000 0.000000 19.005493\nLu Cu S\n2 6 6\ndirect\n0.000000 -0.000000 0.172029 Lu\n0.000000 -0.000000 0.827971 Lu\n0.666667 0.333333 0.954862 Cu\n0.666667 0.333333 0.561904 Cu\n0.666667 0.333333 0.298644 Cu\n0.333333 0.666666 0.045137 Cu\n0.333333 0.666666 0.701356 Cu\n0.333333 0.666666 0.438096 Cu\n0.666667 0.333333 0.084537 S\n0.666667 0.333333 0.750674 S\n0.666667 0.333333 0.416531 S\n0.333333 0.666666 0.915463 S\n0.333333 0.666666 0.583469 S\n0.333333 0.666666 0.249325 S\n",
"nsites": 14,
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"elements": [
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"S"
],
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"density": 6.338125112826772,
"density_atomic": 0.0578569881290318,
"volume": 241.97595576142692,
"volume_molar": 10.4086661866489,
"formula_full": "Lu2 Cu6 S6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 164
},
{
"id": "jvasp-119682",
"created_at": "2022-09-04T14:38:52.799609Z",
"updated_at": "2022-09-04T14:38:52.799629Z",
"structure_string": "Y2 Mg2 Ti2 S8\n1.0\n6.647544 0.000416 3.938287\n2.141239 6.118639 3.964786\n-0.011464 0.020991 7.598773\nY Mg Ti S\n2 2 2 8\ndirect\n0.500001 0.500001 0.499998 Y\n0.000002 0.499997 0.500001 Y\n0.878038 0.871957 0.871960 Mg\n0.121961 0.128045 0.128043 Mg\n0.500000 0.500003 0.999997 Ti\n0.500001 0.999997 0.500003 Ti\n0.723778 0.751889 0.751892 S\n0.267891 0.231238 0.732988 S\n0.267886 0.732991 0.231234 S\n0.727559 0.248109 0.248108 S\n0.732112 0.267011 0.768765 S\n0.272440 0.751892 0.751891 S\n0.276225 0.248110 0.248109 S\n0.732112 0.768761 0.267014 S\n",
"nsites": 14,
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"elements": [
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"S"
],
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"density": 3.1101037155016797,
"density_atomic": 0.04531255641664523,
"volume": 308.96513256217884,
"volume_molar": 13.290225130153575,
"formula_full": "Y2 Mg2 Ti2 S8",
"formula_reduced": "YMgTiS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-117054",
"created_at": "2022-09-04T14:38:49.151397Z",
"updated_at": "2022-09-04T14:38:49.151418Z",
"structure_string": "Mg2 Sc1 Mo3 S8\n1.0\n6.436946 0.001930 3.553012\n2.097454 6.085862 3.552491\n0.001901 0.001891 7.352397\nMg Sc Mo S\n2 1 3 8\ndirect\n0.877087 0.877086 0.877087 Mg\n0.122914 0.122917 0.122924 Mg\n0.499987 0.499992 0.500009 Sc\n0.500007 0.500005 -0.000006 Mo\n0.000002 0.499997 0.499997 Mo\n0.500002 -0.000001 0.499999 Mo\n0.739978 0.739980 0.739960 S\n0.254492 0.254497 0.723380 S\n0.254501 0.723375 0.254506 S\n0.723375 0.254502 0.254500 S\n0.745494 0.276627 0.745491 S\n0.276627 0.745496 0.745501 S\n0.260040 0.260027 0.260024 S\n0.745498 0.745490 0.276630 S\n",
"nsites": 14,
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"density": 3.6789647515551374,
"density_atomic": 0.04862369268908702,
"volume": 287.9254788302437,
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"formula_full": "Mg2 Sc1 Mo3 S8",
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},
{
"id": "jvasp-119574",
"created_at": "2022-09-04T14:38:53.123275Z",
"updated_at": "2022-09-04T14:38:53.123301Z",
"structure_string": "Dy3 Ga8 Ir3\n1.0\n7.859456 0.004438 -2.201204\n-0.806571 3.974499 -7.083019\n-0.012994 -0.004438 8.161873\nDy Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000001 Dy\n0.168961 0.168961 0.000000 Dy\n0.831040 0.831040 0.000001 Dy\n0.091236 0.375426 0.715810 Ga\n0.908765 0.624575 0.284191 Ga\n0.659617 0.375426 0.284191 Ga\n0.340384 0.624574 0.715810 Ga\n0.797743 0.169751 0.627993 Ga\n0.202258 0.830250 0.372008 Ga\n0.541759 0.169751 0.372008 Ga\n0.458242 0.830250 0.627992 Ga\n0.000000 0.500000 0.500000 Ir\n0.778683 -0.000000 0.778683 Ir\n0.221318 -0.000000 0.221318 Ir\n",
"nsites": 14,
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],
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"density_atomic": 0.05498461045442463,
"volume": 254.61669882346897,
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"formula_full": "Dy3 Ga8 Ir3",
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},
{
"id": "jvasp-119593",
"created_at": "2022-09-04T14:38:51.782554Z",
"updated_at": "2022-09-04T14:38:51.782582Z",
"structure_string": "Li5 Mn1 F8\n1.0\n5.190090 -0.022207 0.000000\n-2.163225 4.717837 0.000000\n-0.000000 -0.000000 5.739152\nLi Mn F\n5 1 8\ndirect\n0.500000 -0.000000 0.236804 Li\n0.500000 -0.000000 0.763196 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.763196 Li\n-0.000000 0.500000 0.236804 Li\n0.500000 0.500000 0.500000 Mn\n0.726580 0.273419 -0.000000 F\n0.740290 0.259709 0.500000 F\n0.269653 0.269654 0.736139 F\n0.730346 0.730347 0.736139 F\n0.269653 0.269654 0.263860 F\n0.730346 0.730347 0.263860 F\n0.259709 0.740291 0.500000 F\n0.273419 0.726581 -0.000000 F\n",
"nsites": 14,
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{
"id": "jvasp-119166",
"created_at": "2022-09-04T14:38:51.862133Z",
"updated_at": "2022-09-04T14:38:51.862160Z",
"structure_string": "Mo6 Se4 S4\n1.0\n6.576512 -0.087911 -0.203118\n-0.287198 6.550719 -0.231872\n-0.018846 -0.039118 6.588522\nMo Se S\n6 4 4\ndirect\n0.589385 0.458546 0.773615 Mo\n0.452739 0.774308 0.590031 Mo\n0.790727 0.603022 0.447642 Mo\n0.411607 0.546118 0.220755 Mo\n0.543693 0.221317 0.409732 Mo\n0.206669 0.407410 0.550042 Mo\n0.752539 0.379687 0.121364 Se\n0.365812 0.124242 0.750363 Se\n0.800201 0.805665 0.787164 Se\n0.200358 0.197314 0.214384 Se\n0.858573 0.279714 0.606534 S\n0.269708 0.607479 0.870448 S\n0.617761 0.869270 0.272437 S\n0.140219 0.725907 0.385486 S\n",
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"spacegroup": 1
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{
"id": "jvasp-119211",
"created_at": "2022-09-04T14:38:52.105454Z",
"updated_at": "2022-09-04T14:38:52.105491Z",
"structure_string": "Al8 B1 C5\n1.0\n3.375639 0.009679 16.709397\n1.679184 2.928373 16.709397\n0.016652 0.009679 17.046953\nAl B C\n8 1 5\ndirect\n0.352987 0.352988 0.352988 Al\n0.854461 0.854462 0.854464 Al\n0.145537 0.145538 0.145538 Al\n0.647012 0.647012 0.647013 Al\n0.434534 0.434534 0.434535 Al\n0.935420 0.935421 0.935422 Al\n0.064579 0.064579 0.064579 Al\n0.565465 0.565466 0.565467 Al\n0.499999 0.500000 0.500001 B\n0.390959 0.390960 0.390961 C\n0.893131 0.893132 0.893134 C\n0.106867 0.106867 0.106868 C\n0.609039 0.609040 0.609041 C\n0.000000 0.000000 0.000000 C\n",
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{
"id": "jvasp-29777",
"created_at": "2022-09-04T14:38:03.255413Z",
"updated_at": "2022-09-04T14:38:03.255428Z",
"structure_string": "V4 O10\n1.0\n3.125707 0.938902 -0.000338\n1.851466 5.180735 0.000298\n0.001851 -0.002690 13.318334\nV O\n4 10\ndirect\n0.483126 0.016889 0.402615 V\n0.686472 0.813492 0.139052 V\n0.313518 0.186510 0.639073 V\n0.516883 -0.016901 0.902615 V\n0.867591 0.132391 0.880010 O\n0.132423 0.867597 0.379997 O\n0.371170 0.628790 0.136209 O\n0.628822 0.371216 0.636247 O\n0.880590 0.619392 0.909601 O\n0.119419 0.380596 0.409621 O\n0.428543 0.071452 0.041692 O\n0.571437 0.928574 0.541693 O\n0.474393 0.025602 0.240782 O\n0.525630 0.974389 0.740788 O\n",
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],
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"formula_full": "V4 O10",
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"formula_anonymous": "A2B5",
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"spacegroup": 26
}
]
}