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{
"id": "jvasp-112539",
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"structure_string": "Ba6 Sm2 In2 S12\n1.0\n8.437971 0.008086 -0.370574\n-0.387560 8.429069 -0.370574\n0.007715 0.008086 8.446101\nBa Sm In S\n6 2 2 12\ndirect\n0.868224 0.631777 0.250001 Ba\n0.250000 0.868224 0.631777 Ba\n0.631777 0.250001 0.868224 Ba\n0.750000 0.131777 0.368224 Ba\n0.368224 0.750000 0.131777 Ba\n0.131777 0.368224 0.750000 Ba\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750001 0.750001 Sm\n0.500000 0.500001 0.500000 In\n0.000000 0.000000 0.000000 In\n0.087840 0.958814 0.301919 S\n0.458815 0.587841 0.801919 S\n0.587840 0.801919 0.458815 S\n0.801919 0.458815 0.587841 S\n0.041186 0.698082 0.912160 S\n0.198081 0.541186 0.412160 S\n0.912160 0.041187 0.698082 S\n0.541186 0.412160 0.198082 S\n0.412160 0.198082 0.541186 S\n0.301919 0.087841 0.958814 S\n0.698081 0.912161 0.041187 S\n0.958814 0.301919 0.087841 S\n",
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{
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{
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"structure_string": "Ba6 Si6 O18\n1.0\n2.752265 -4.767063 0.000000\n2.752265 4.767063 -0.000000\n-0.000000 -0.000000 13.256598\nBa Si O\n6 6 18\ndirect\n0.333334 0.666668 0.595812 Ba\n0.666668 0.333334 0.095812 Ba\n0.666668 0.333334 0.404188 Ba\n0.333334 0.666668 0.904188 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.333334 0.666668 0.155545 Si\n0.666668 0.333334 0.844456 Si\n0.333334 0.666668 0.344456 Si\n0.666668 0.333334 0.655545 Si\n0.666642 0.833321 0.420068 O\n0.950761 0.475381 0.750000 O\n0.049241 0.524620 0.250000 O\n0.475381 0.950761 0.250000 O\n0.524621 0.475381 0.750000 O\n0.833320 0.166681 0.920068 O\n0.166681 0.333360 0.420068 O\n0.333360 0.166681 0.920068 O\n0.333360 0.166681 0.579932 O\n0.166681 0.833320 0.079932 O\n0.166681 0.333360 0.079932 O\n0.166681 0.833320 0.420068 O\n0.666642 0.833321 0.079932 O\n0.524620 0.049241 0.750000 O\n0.833320 0.166681 0.579932 O\n0.833321 0.666642 0.579932 O\n0.833321 0.666642 0.920068 O\n0.475381 0.524621 0.250000 O\n",
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{
"id": "jvasp-10865",
"created_at": "2022-09-04T14:38:35.096419Z",
"updated_at": "2022-09-04T14:38:35.096446Z",
"structure_string": "Ba6 Si4 As8\n1.0\n7.500567 0.010362 -2.004839\n-3.383355 7.380706 -2.626198\n0.001794 -0.001432 10.043044\nBa Si As\n6 4 8\ndirect\n0.939567 0.189566 0.379133 Ba\n0.183850 0.433851 0.867700 Ba\n0.816151 0.566150 0.132300 Ba\n0.306833 0.056833 0.113667 Ba\n0.693168 0.943168 0.886332 Ba\n0.060434 0.810434 0.620867 Ba\n0.624335 0.467498 0.638558 Si\n0.485777 0.828939 0.361441 Si\n0.375666 0.532503 0.361441 Si\n0.514224 0.171061 0.638558 Si\n0.915329 0.669075 0.858088 As\n0.244069 0.952458 0.395541 As\n0.084672 0.330925 0.141911 As\n0.755932 0.047543 0.604459 As\n0.348529 0.556917 0.604459 As\n0.651472 0.443084 0.395540 As\n0.442760 0.189013 0.858088 As\n0.557241 0.810988 0.141911 As\n",
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{
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"updated_at": "2022-09-04T14:37:18.815189Z",
"structure_string": "Ba6 Si2 O10\n1.0\n6.450507 0.000000 -3.519085\n-1.919843 6.158184 -3.519085\n0.016718 0.022723 7.702096\nBa Si O\n6 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.181473 0.681472 -0.000001 Ba\n0.318528 0.181472 -0.000000 Ba\n0.681473 0.818527 -0.000001 Ba\n0.818528 0.318527 -0.000001 Ba\n0.750001 0.749999 0.499999 Ba\n0.250000 0.749999 0.499999 Si\n0.750001 0.250000 0.500000 Si\n0.500000 0.500000 -0.000001 O\n0.209952 0.709951 0.675101 O\n0.709952 0.465150 0.675101 O\n0.965151 0.209951 0.675101 O\n0.290049 0.534849 0.324898 O\n0.034850 0.790048 0.324898 O\n0.790049 0.290048 0.324898 O\n0.534850 0.034849 0.324898 O\n0.465151 0.965149 0.675101 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-116742",
"created_at": "2022-09-04T14:38:45.349536Z",
"updated_at": "2022-09-04T14:38:45.349557Z",
"structure_string": "Ba6 Sc4 N8\n1.0\n7.619415 0.110699 -0.370405\n-6.276085 7.390182 -0.000000\n-0.007006 -0.005949 6.442785\nBa Sc N\n6 4 8\ndirect\n0.229405 0.962906 0.075724 Ba\n0.770594 0.733500 0.424276 Ba\n0.770594 0.037094 0.924276 Ba\n0.229406 0.266500 0.575724 Ba\n-0.000001 0.596370 0.750001 Ba\n-0.000000 0.403630 0.250000 Ba\n0.563584 0.394968 0.079384 Sc\n0.436415 0.831383 0.420616 Sc\n0.563584 0.168616 0.579384 Sc\n0.436415 0.605032 0.920616 Sc\n0.364118 0.748002 0.100285 N\n0.245080 0.913597 0.504853 N\n0.754919 0.668517 -0.004854 N\n0.754920 0.086403 0.495147 N\n0.245080 0.331483 0.004853 N\n0.635882 0.251998 0.899715 N\n0.364117 0.616117 0.600285 N\n0.635882 0.383883 0.399715 N\n",
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{
"id": "jvasp-112723",
"created_at": "2022-09-04T14:38:42.547739Z",
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"structure_string": "Ba6 Sc2 N6\n1.0\n8.344056 -0.000000 0.000000\n-4.172022 7.226143 0.000000\n-0.000000 -0.000000 5.754069\nBa Sc N\n6 2 6\ndirect\n0.921789 0.647182 0.250000 Ba\n0.725393 0.078211 0.250000 Ba\n0.352820 0.274608 0.250000 Ba\n0.078212 0.352818 0.750000 Ba\n0.274608 0.921789 0.750000 Ba\n0.647180 0.725391 0.750000 Ba\n0.666667 0.333333 0.750000 Sc\n0.333333 0.666666 0.250000 Sc\n0.886133 0.599707 0.750000 N\n0.713576 0.113867 0.750000 N\n0.400295 0.286428 0.750000 N\n0.113867 0.400293 0.250000 N\n0.286424 0.886133 0.250000 N\n0.599705 0.713572 0.250000 N\n",
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{
"id": "jvasp-95707",
"created_at": "2022-09-04T14:36:05.660261Z",
"updated_at": "2022-09-04T14:36:05.660285Z",
"structure_string": "Ba6 Sc2 C2 O6 F14\n1.0\n5.967742 0.000000 0.000000\n0.000000 8.821309 -1.417709\n-0.000000 -0.040618 8.934413\nBa Sc C O F\n6 2 2 6 14\ndirect\n0.250000 0.844246 0.602393 Ba\n0.750000 0.602394 0.844246 Ba\n0.250000 0.397606 0.155754 Ba\n0.750000 0.094312 0.905688 Ba\n0.250000 0.905688 0.094312 Ba\n0.750000 0.155754 0.397606 Ba\n0.250000 0.268261 0.731739 Sc\n0.750000 0.731739 0.268261 Sc\n0.250000 0.461610 0.538389 C\n0.750000 0.538390 0.461610 C\n0.750000 0.493306 0.314351 O\n0.250000 0.314352 0.493306 O\n0.750000 0.444918 0.555081 O\n0.750000 0.685648 0.506693 O\n0.250000 0.555082 0.444918 O\n0.250000 0.506694 0.685648 O\n0.000000 0.160870 0.160870 F\n0.000000 0.839130 0.839130 F\n0.996948 0.884126 0.358371 F\n0.003052 0.115874 0.641629 F\n0.496948 0.358371 0.884126 F\n0.003052 0.358371 0.884126 F\n0.503052 0.641629 0.115874 F\n0.500000 0.839130 0.839130 F\n0.750000 0.885638 0.114362 F\n0.250000 0.114362 0.885637 F\n0.500000 0.160870 0.160870 F\n0.996948 0.641629 0.115874 F\n0.496948 0.115874 0.641629 F\n0.503052 0.884126 0.358371 F\n",
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"structure_string": "Ba6 Sb2 N2\n1.0\n3.793021 -6.569705 -0.000000\n3.793021 6.569705 0.000000\n-0.000000 -0.000000 6.699676\nBa Sb N\n6 2 2\ndirect\n0.161369 0.322738 0.750000 Ba\n0.838631 0.161369 0.250000 Ba\n0.677262 0.838631 0.750000 Ba\n0.322738 0.161369 0.250000 Ba\n0.838631 0.677262 0.250000 Ba\n0.161369 0.838631 0.750000 Ba\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:38:33.228814Z",
"updated_at": "2022-09-04T14:38:33.228839Z",
"structure_string": "Ba6 Ru6 N10\n1.0\n6.213642 0.103457 -1.982053\n-2.271737 7.446985 -1.991505\n-0.660500 -0.133047 9.040008\nBa Ru N\n6 6 10\ndirect\n0.742031 0.413640 0.597976 Ba\n0.257969 0.586360 0.402024 Ba\n0.654366 0.882165 0.870482 Ba\n0.345633 0.117836 0.129518 Ba\n0.711128 0.689692 0.221703 Ba\n0.288871 0.310308 0.778297 Ba\n0.939563 0.169847 0.316993 Ru\n0.257603 0.004240 0.432894 Ru\n0.060437 0.830154 0.683007 Ru\n0.100713 0.661438 0.019895 Ru\n0.899286 0.338563 0.980105 Ru\n0.742396 -0.004240 0.567107 Ru\n0.189357 0.755429 0.870576 N\n0.817811 0.162173 0.772877 N\n0.182188 0.837828 0.227123 N\n0.723087 0.739425 0.551903 N\n0.276913 0.260576 0.448097 N\n0.759261 0.541280 0.917783 N\n0.240739 0.458721 0.082217 N\n0.276544 0.953212 0.627291 N\n0.723456 0.046789 0.372709 N\n0.810643 0.244571 0.129424 N\n",
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{
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"created_at": "2022-09-04T14:36:50.030401Z",
"updated_at": "2022-09-04T14:36:50.030418Z",
"structure_string": "Ba6 Ru3 Cl2 O12\n1.0\n2.931285 -5.077134 -0.000000\n2.931285 5.077134 0.000000\n0.000000 0.000000 15.027743\nBa Ru Cl O\n6 3 2 12\ndirect\n0.666666 0.333332 0.637080 Ba\n0.333332 0.666666 0.362920 Ba\n0.333332 0.666666 0.785374 Ba\n0.666666 0.333332 0.920936 Ba\n0.333332 0.666666 0.079064 Ba\n0.666666 0.333332 0.214626 Ba\n0.000000 0.000000 0.172863 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.827137 Ru\n0.333332 0.666666 0.576480 Cl\n0.666666 0.333332 0.423520 Cl\n0.159512 0.319024 0.238456 O\n0.159511 0.840487 0.238456 O\n0.844263 0.155735 0.081592 O\n0.840487 0.159511 0.761544 O\n0.155735 0.844263 0.918408 O\n0.840487 0.680975 0.761544 O\n0.155735 0.311471 0.918408 O\n0.844263 0.688527 0.081592 O\n0.688527 0.844263 0.918408 O\n0.680975 0.840487 0.238456 O\n0.311471 0.155735 0.081592 O\n0.319024 0.159512 0.761544 O\n",
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"volume": 447.3015739942397,
"volume_molar": 11.71179582940377,
"formula_full": "Ba6 Ru3 Cl2 O12",
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{
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"created_at": "2022-09-04T14:38:29.016792Z",
"updated_at": "2022-09-04T14:38:29.016815Z",
"structure_string": "Ba6 Ru2 Pt1 Cl2 O12\n1.0\n2.926188 -5.068307 -0.000000\n2.926188 5.068307 0.000000\n-0.000000 -0.000000 15.241614\nBa Ru Pt Cl O\n6 2 1 2 12\ndirect\n0.666667 0.333333 0.784769 Ba\n0.333333 0.666667 0.919153 Ba\n0.666667 0.333333 0.366453 Ba\n0.666667 0.333333 0.080847 Ba\n0.333333 0.666667 0.633547 Ba\n0.333333 0.666667 0.215230 Ba\n0.000000 0.000000 0.181667 Ru\n0.000000 0.000000 0.818333 Ru\n0.000000 0.000000 0.000000 Pt\n0.666667 0.333333 0.577354 Cl\n0.333333 0.666667 0.422646 Cl\n0.838769 0.677537 0.243129 O\n0.152420 0.847580 0.086906 O\n0.847580 0.152420 0.913094 O\n0.161231 0.838769 0.756871 O\n0.322464 0.161231 0.243129 O\n0.304840 0.152421 0.913094 O\n0.677537 0.838769 0.756871 O\n0.161231 0.322464 0.756871 O\n0.695160 0.847580 0.086906 O\n0.847580 0.695160 0.913094 O\n0.838769 0.161231 0.243129 O\n0.152421 0.304840 0.086906 O\n",
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"elements": [
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"density": 5.451069532607391,
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"formula_full": "Ba6 Ru2 Pt1 Cl2 O12",
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]
}