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{
"id": "jvasp-122109",
"created_at": "2022-09-04T14:38:55.357740Z",
"updated_at": "2022-09-04T14:38:55.357767Z",
"structure_string": "Na2 Tb2 Cl8\n1.0\n6.522036 0.077183 -0.209760\n-1.249839 6.551798 0.031602\n0.023756 -0.009754 6.945305\nTb Na Cl\n2 2 8\ndirect\n0.788768 0.700012 0.942944 Tb\n0.211233 0.299988 0.057055 Tb\n0.225678 0.810847 0.457335 Na\n0.774323 0.189154 0.542664 Na\n0.604642 0.779711 0.622626 Cl\n0.395359 0.220289 0.377373 Cl\n0.089760 0.001471 0.786253 Cl\n0.910242 -0.001471 0.213746 Cl\n0.056269 0.500150 0.750834 Cl\n0.943733 0.499851 0.249165 Cl\n0.575820 0.302166 0.886162 Cl\n0.424181 0.697835 0.113837 Cl\n",
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{
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"structure_string": "Nb4 S4 Br4\n1.0\n6.306691 -0.000000 3.641170\n2.102230 5.946005 3.641170\n-0.000000 -0.000000 7.282339\nNb S Br\n4 4 4\ndirect\n0.351633 0.351633 0.351633 Nb\n0.351633 0.351633 0.945103 Nb\n0.351633 0.945102 0.351633 Nb\n0.945102 0.351633 0.351633 Nb\n0.119038 0.119038 0.119038 S\n0.119038 0.119038 0.642886 S\n0.119039 0.642885 0.119039 S\n0.642886 0.119038 0.119039 S\n0.623407 0.623406 0.623407 Br\n0.623407 0.623406 0.129781 Br\n0.623407 0.129780 0.623407 Br\n0.129781 0.623406 0.623407 Br\n",
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"formula_full": "Nb4 S4 Br4",
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{
"id": "jvasp-122107",
"created_at": "2022-09-04T14:38:54.423013Z",
"updated_at": "2022-09-04T14:38:54.423038Z",
"structure_string": "Nd1 Zr3 F15\n1.0\n6.857170 -0.004775 -2.872552\n-4.316330 5.328235 -2.872552\n-0.002279 -0.004775 7.434536\nNd Zr F\n1 3 15\ndirect\n0.997995 0.997995 0.997996 Nd\n0.360925 0.793280 0.360926 Zr\n0.360925 0.360924 0.793280 Zr\n0.793279 0.360924 0.360925 Zr\n0.176584 0.417532 0.176584 F\n0.859862 0.640212 0.640213 F\n0.640212 0.640212 0.859863 F\n0.640213 0.859862 0.640213 F\n0.755983 0.096608 0.096609 F\n0.096608 0.096608 0.755984 F\n0.653482 0.110217 0.441106 F\n0.176584 0.176584 0.417532 F\n0.441106 0.653482 0.110218 F\n0.441105 0.110217 0.653482 F\n0.110218 0.441105 0.653482 F\n0.110218 0.653482 0.441106 F\n0.653482 0.441105 0.110218 F\n0.096609 0.755985 0.096609 F\n0.417531 0.176584 0.176584 F\n",
"nsites": 19,
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"volume": 271.2913634012529,
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},
{
"id": "jvasp-122106",
"created_at": "2022-09-04T14:38:55.413860Z",
"updated_at": "2022-09-04T14:38:55.413887Z",
"structure_string": "Pr4 Al18 Ir6\n1.0\n7.614784 -0.006181 0.000000\n-3.740032 6.633034 0.000000\n-0.000000 -0.000000 9.682644\nPr Al Ir\n4 18 6\ndirect\n0.995519 0.670435 0.250000 Pr\n0.004480 0.329564 0.750000 Pr\n0.670435 0.995519 0.250000 Pr\n0.329564 0.004480 0.750000 Pr\n0.454758 0.661122 0.750000 Al\n0.545242 0.338878 0.250000 Al\n0.661122 0.454758 0.750000 Al\n0.338878 0.545242 0.250000 Al\n0.334668 0.334668 0.951005 Al\n0.665332 0.665332 0.048995 Al\n0.665332 0.665332 0.451005 Al\n0.334668 0.334668 0.548994 Al\n0.335113 0.003030 0.071835 Al\n0.664886 0.996970 0.571835 Al\n0.003030 0.335113 0.428165 Al\n0.335113 0.003030 0.428165 Al\n0.996970 0.664886 0.571835 Al\n0.996970 0.664886 0.928165 Al\n0.003030 0.335113 0.071835 Al\n0.868523 0.868523 0.750000 Al\n0.131477 0.131477 0.250000 Al\n0.664886 0.996970 0.928165 Al\n0.000000 0.000000 0.000000 Ir\n0.670605 0.329395 -0.000000 Ir\n0.329395 0.670605 -0.000000 Ir\n0.329395 0.670605 0.500000 Ir\n0.670605 0.329395 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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"volume": 488.838004071517,
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"formula_full": "Pr4 Al18 Ir6",
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},
{
"id": "jvasp-122105",
"created_at": "2022-09-04T14:38:54.919835Z",
"updated_at": "2022-09-04T14:38:54.919851Z",
"structure_string": "Rb4 Mo2 O4 F8\n1.0\n7.654376 0.019840 0.000000\n-5.340053 5.483950 0.000000\n-0.000000 -0.000000 7.070162\nRb Mo O F\n4 2 4 8\ndirect\n0.773750 0.226250 0.498033 Rb\n0.226251 0.773750 0.998033 Rb\n0.545926 0.454074 0.005738 Rb\n0.454075 0.545926 0.505738 Rb\n0.883638 0.116362 0.982921 Mo\n0.116363 0.883638 0.482922 Mo\n0.344927 0.105050 0.329041 O\n0.655074 0.894950 0.829040 O\n0.894951 0.655073 0.329041 O\n0.105050 0.344927 0.829040 O\n0.981691 0.018309 0.523740 F\n0.745870 0.254131 0.026989 F\n0.254131 0.745869 0.526989 F\n0.105876 0.344553 0.205249 F\n0.894125 0.655447 0.705249 F\n0.344553 0.105876 0.705249 F\n0.655448 0.894124 0.205249 F\n0.018309 0.981691 0.023740 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.184369897392364,
"density_atomic": 0.06049856828552694,
"volume": 297.52770206144095,
"volume_molar": 9.954187232296329,
"formula_full": "Rb4 Mo2 O4 F8",
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"formula_anonymous": "AB2C2D4",
"energy_above_hull": null,
"spacegroup": 36
},
{
"id": "jvasp-122103",
"created_at": "2022-09-04T14:38:55.468359Z",
"updated_at": "2022-09-04T14:38:55.468382Z",
"structure_string": "Rb3 Ho1 V2 O8\n1.0\n6.003630 0.000000 0.000000\n-3.001815 5.199296 0.000000\n-0.000000 -0.000000 7.818062\nRb Ho V O\n3 1 2 8\ndirect\n0.333333 0.666667 0.693014 Rb\n0.666667 0.333334 0.306986 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Ho\n0.333333 0.666667 0.252978 V\n0.666667 0.333334 0.747022 V\n0.333333 0.666667 0.039100 O\n0.666667 0.333334 0.960900 O\n0.174706 0.825294 0.329927 O\n0.825293 0.174707 0.670072 O\n0.174707 0.349414 0.329927 O\n0.825293 0.650587 0.670072 O\n0.650586 0.825294 0.329927 O\n0.349414 0.174707 0.670072 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.431123625238909,
"density_atomic": 0.0573680996003892,
"volume": 244.03806466521021,
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"formula_full": "Rb3 Ho1 V2 O8",
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"formula_anonymous": "AB2C3D8",
"energy_above_hull": null,
"spacegroup": 164
},
{
"id": "jvasp-122101",
"created_at": "2022-09-04T14:38:55.419539Z",
"updated_at": "2022-09-04T14:38:55.419574Z",
"structure_string": "Rb12 Cd2 O8\n1.0\n9.118121 0.000000 0.000000\n-4.559061 7.896524 0.000000\n-0.000000 -0.000000 6.915325\nRb Cd O\n12 2 8\ndirect\n0.537329 0.462671 0.113761 Rb\n0.283729 0.141864 0.783155 Rb\n0.716271 0.858135 0.283154 Rb\n0.858135 0.141864 0.783155 Rb\n0.141864 0.283729 0.283154 Rb\n0.141864 0.858135 0.283154 Rb\n0.858135 0.716271 0.783155 Rb\n0.462671 0.925343 0.613761 Rb\n0.925343 0.462671 0.113761 Rb\n0.462671 0.537328 0.613761 Rb\n0.537329 0.074656 0.113761 Rb\n0.074656 0.537328 0.613761 Rb\n0.333333 0.666666 0.007408 Cd\n0.666667 0.333333 0.507408 Cd\n0.195431 0.390863 0.898353 O\n0.333333 0.666666 0.330794 O\n0.666667 0.333333 0.830794 O\n0.804569 0.195431 0.398353 O\n0.804569 0.609137 0.398353 O\n0.195431 0.804569 0.898353 O\n0.390863 0.195431 0.398353 O\n0.609137 0.804569 0.898353 O\n",
"nsites": 22,
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"elements": [
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},
{
"id": "jvasp-122100",
"created_at": "2022-09-04T14:38:54.850681Z",
"updated_at": "2022-09-04T14:38:54.850712Z",
"structure_string": "Sm6 Co16 Sn8\n1.0\n7.507943 0.000000 0.000000\n0.000000 7.728889 -4.462276\n-0.000000 0.000000 8.924552\nSm Co Sn\n6 16 8\ndirect\n0.784348 0.471006 0.942011 Sm\n0.784348 0.471006 0.528994 Sm\n0.284349 0.528994 0.057988 Sm\n0.784348 0.057989 0.528994 Sm\n0.284349 0.528994 0.471006 Sm\n0.284349 0.942012 0.471006 Sm\n0.506661 0.000000 -0.000000 Co\n0.006662 0.000000 -0.000000 Co\n0.451375 0.684864 0.842432 Co\n0.451375 0.157568 0.842432 Co\n0.951375 0.315136 0.157567 Co\n0.451375 0.157568 0.315136 Co\n0.951375 0.842433 0.157567 Co\n0.951375 0.842433 0.684863 Co\n0.261318 0.903839 0.096161 Co\n0.761317 0.807677 0.903838 Co\n0.261318 0.903839 0.807677 Co\n0.761317 0.096161 0.903838 Co\n0.761317 0.096161 0.192323 Co\n0.074508 0.333333 0.666666 Co\n0.574508 0.666667 0.333333 Co\n0.261318 0.192323 0.096161 Co\n0.080593 0.170230 0.829770 Sn\n0.951022 0.666667 0.333333 Sn\n0.451023 0.333333 0.666666 Sn\n0.580593 0.829770 0.659538 Sn\n0.580593 0.829770 0.170230 Sn\n0.080593 0.170230 0.340461 Sn\n0.580593 0.340461 0.170230 Sn\n0.080593 0.659539 0.829769 Sn\n",
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"formula_full": "Sm6 Co16 Sn8",
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},
{
"id": "jvasp-122099",
"created_at": "2022-09-04T14:38:55.243044Z",
"updated_at": "2022-09-04T14:38:55.243071Z",
"structure_string": "Rb1 Tm1 W2 O8\n1.0\n5.980666 -0.000000 0.000000\n-2.990332 5.179410 0.000000\n-0.000000 -0.000000 7.529387\nRb Tm W O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Tm\n0.333334 0.666667 0.242186 W\n0.666667 0.333333 0.757814 W\n0.168071 0.831930 0.320151 O\n0.831930 0.168070 0.679850 O\n0.168071 0.336141 0.320151 O\n0.831930 0.663859 0.679850 O\n0.663860 0.831930 0.320151 O\n0.336141 0.168070 0.679850 O\n0.333334 0.666667 0.007907 O\n0.666667 0.333333 0.992094 O\n",
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"formula_full": "Rb1 Tm1 W2 O8",
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"spacegroup": 164
},
{
"id": "jvasp-122097",
"created_at": "2022-09-04T14:38:53.485096Z",
"updated_at": "2022-09-04T14:38:53.485126Z",
"structure_string": "Sm4 Sb4 Rh4\n1.0\n4.614114 -0.000000 0.000000\n0.000000 7.308632 0.000000\n0.000000 0.000000 7.894433\nSm Sb Rh\n4 4 4\ndirect\n0.250000 0.511019 0.199534 Sm\n0.749999 0.488981 0.800466 Sm\n0.749999 0.988981 0.699534 Sm\n0.250000 0.011019 0.300466 Sm\n0.250000 0.690637 0.590354 Sb\n0.749999 0.309362 0.409645 Sb\n0.749999 0.809362 0.090354 Sb\n0.250000 0.190637 0.909645 Sb\n0.250000 0.802350 0.917190 Rh\n0.749999 0.197650 0.082810 Rh\n0.749999 0.697650 0.417190 Rh\n0.250000 0.302350 0.582809 Rh\n",
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"volume": 266.2228685647004,
"volume_molar": 13.360263233563373,
"formula_full": "Sm4 Sb4 Rh4",
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"spacegroup": 62
},
{
"id": "jvasp-122096",
"created_at": "2022-09-04T14:38:55.224234Z",
"updated_at": "2022-09-04T14:38:55.224253Z",
"structure_string": "Sr2 Zr2 F12\n1.0\n6.678420 -0.002693 0.000000\n-2.351456 6.250756 0.000000\n-0.000000 -0.000000 5.340139\nSr Zr F\n2 2 12\ndirect\n0.250000 0.750001 0.452471 Sr\n0.750000 0.250001 0.547529 Sr\n0.750000 0.750001 -0.000000 Zr\n0.250000 0.250000 -0.000000 Zr\n0.683014 0.939931 0.262122 F\n0.316986 0.060070 0.737878 F\n0.816986 0.560071 0.262122 F\n0.560070 0.816986 0.737878 F\n0.183014 0.439930 0.737878 F\n0.439930 0.183015 0.262122 F\n0.939930 0.683015 0.737878 F\n0.060070 0.316986 0.262122 F\n0.423500 0.576500 0.155421 F\n0.576500 0.423501 0.844579 F\n0.076499 0.923501 0.155421 F\n0.923500 0.076500 0.844579 F\n",
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"elements": [
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"volume": 222.8912148524507,
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},
{
"id": "jvasp-122094",
"created_at": "2022-09-04T14:38:53.412129Z",
"updated_at": "2022-09-04T14:38:53.412165Z",
"structure_string": "Ti8 Cr2 Bi4\n1.0\n7.818070 0.008857 -0.818974\n-6.342202 4.571517 -0.818974\n-0.002854 -0.008857 7.860847\nTi Cr Bi\n8 2 4\ndirect\n0.079739 0.192049 0.271788 Ti\n0.920262 0.807952 0.728213 Ti\n0.807951 0.079739 0.887690 Ti\n0.420262 0.692050 0.112312 Ti\n0.192050 0.920262 0.112312 Ti\n0.579740 0.307951 0.887690 Ti\n0.692050 0.579740 0.271789 Ti\n0.307951 0.420261 0.728213 Ti\n0.250000 0.250000 0.000000 Cr\n0.750001 0.750001 0.000001 Cr\n0.139533 0.639533 0.779065 Bi\n0.860468 0.360468 0.220936 Bi\n0.360468 0.139533 0.500000 Bi\n0.639534 0.860468 0.500001 Bi\n",
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],
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}
]
}