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{
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{
"id": "jvasp-30324",
"created_at": "2022-09-04T14:37:53.258103Z",
"updated_at": "2022-09-04T14:37:53.258125Z",
"structure_string": "Mg2 Mn3 O8\n1.0\n5.206096 2.753919 -0.077182\n-5.206096 2.753919 0.077182\n-1.643293 0.000000 4.553029\nMg Mn O\n2 3 8\ndirect\n0.267479 0.732521 0.336932 Mg\n0.732521 0.267479 0.663068 Mg\n0.000000 -0.000000 0.500000 Mn\n0.281115 0.281115 0.000000 Mn\n0.718886 0.718886 -0.000000 Mn\n0.099630 0.900370 0.913924 O\n0.122653 0.347144 0.597636 O\n0.652856 0.877348 0.597636 O\n0.380645 0.619355 0.065172 O\n0.619355 0.380645 0.934828 O\n0.347144 0.122652 0.402364 O\n0.877348 0.652856 0.402364 O\n0.900370 0.099630 0.086076 O\n",
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{
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"structure_string": "Mg2 V3 O8\n1.0\n4.566973 -0.046204 -1.512195\n-0.843268 5.011850 -2.699884\n-0.110809 -0.073183 6.032191\nMg V O\n2 3 8\ndirect\n0.665762 0.733389 0.466774 Mg\n0.334236 0.266614 0.533227 Mg\n0.499999 0.999999 0.000001 V\n0.999998 0.710499 0.000001 V\n0.999998 0.289503 0.000001 V\n0.083084 0.385160 0.770321 O\n0.916915 0.614841 0.229681 O\n0.090660 0.895940 0.791880 O\n0.909339 0.104060 0.208121 O\n0.399847 0.346512 0.230356 O\n0.399847 0.883844 0.230357 O\n0.600153 0.116156 0.769645 O\n0.600152 0.653489 0.769645 O\n",
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"formula_anonymous": "A2B3C8",
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{
"id": "jvasp-13377",
"created_at": "2022-09-04T14:37:03.240702Z",
"updated_at": "2022-09-04T14:37:03.240728Z",
"structure_string": "Ti3 Zn2 O8\n1.0\n5.881013 0.071791 0.050764\n3.002680 5.200794 0.000000\n3.002680 1.733598 4.903356\nTi Zn O\n3 2 8\ndirect\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.971825 0.009392 0.009391 Zn\n0.278174 0.240608 0.240608 Zn\n0.415355 0.372985 0.372985 O\n0.415354 0.372985 0.838675 O\n0.415355 0.838674 0.372985 O\n0.854817 0.381728 0.381728 O\n0.395182 0.868272 0.868273 O\n0.834645 0.877014 0.411325 O\n0.834645 0.411325 0.877015 O\n0.834645 0.877014 0.877015 O\n",
"nsites": 13,
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"formula_full": "Ti3 Zn2 O8",
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{
"id": "jvasp-12726",
"created_at": "2022-09-04T14:37:02.483001Z",
"updated_at": "2022-09-04T14:37:02.483021Z",
"structure_string": "Na2 Mn3 Cl8\n1.0\n6.507051 0.003270 4.242128\n2.300097 6.086975 4.242128\n0.004729 0.003270 7.767710\nNa Mn Cl\n2 3 8\ndirect\n0.158826 0.158826 0.158826 Na\n0.841174 0.841175 0.841174 Na\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.406265 0.406266 0.406265 Cl\n0.593735 0.593735 0.593735 Cl\n0.899117 0.420855 0.899117 Cl\n0.899117 0.899118 0.420855 Cl\n0.420855 0.899118 0.899117 Cl\n0.579145 0.100883 0.100883 Cl\n0.100883 0.579145 0.100883 Cl\n0.100883 0.100883 0.579145 Cl\n",
"nsites": 13,
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"volume": 307.42662551411195,
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{
"id": "jvasp-55356",
"created_at": "2022-09-04T14:36:53.797999Z",
"updated_at": "2022-09-04T14:36:53.798019Z",
"structure_string": "Mg6 V4 O16\n1.0\n6.076864 0.000000 0.000000\n-3.038432 5.764521 -0.000002\n0.000000 -0.000003 8.351098\nMg V O\n6 4 16\ndirect\n0.114008 0.728014 0.250000 Mg\n0.385993 0.271986 0.750000 Mg\n0.614007 0.728014 0.250000 Mg\n0.885992 0.271986 0.750000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.879888 0.759776 0.620067 V\n0.620111 0.240224 0.120067 V\n0.379889 0.759776 0.879933 V\n0.120112 0.240224 0.379933 V\n0.996913 0.993827 0.245593 O\n0.003087 0.006174 0.754407 O\n0.751584 0.503167 0.727635 O\n0.112464 0.764758 0.500553 O\n0.251583 0.503167 0.772366 O\n0.496913 0.993827 0.254407 O\n0.503087 0.006174 0.745593 O\n0.847705 0.235242 0.000553 O\n0.612463 0.764758 -0.000553 O\n0.652294 0.764758 0.500553 O\n0.887536 0.235242 0.499447 O\n0.152294 0.764758 -0.000553 O\n0.387536 0.235242 0.000553 O\n0.347706 0.235242 0.499447 O\n0.748417 0.496833 0.227635 O\n0.248416 0.496833 0.272366 O\n",
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"spacegroup": 64
},
{
"id": "jvasp-27666",
"created_at": "2022-09-04T14:37:27.310383Z",
"updated_at": "2022-09-04T14:37:27.310415Z",
"structure_string": "Ca4 Fe6 O16\n1.0\n2.916342 -5.051252 0.000000\n2.916342 5.051252 -0.000000\n0.000000 0.000000 10.463000\nCa Fe O\n4 6 16\ndirect\n0.333333 0.666667 0.023440 Ca\n0.666667 0.333333 0.523440 Ca\n0.333333 0.666667 0.440044 Ca\n0.666667 0.333333 0.940044 Ca\n0.327108 0.163554 0.246396 Fe\n0.163554 0.836446 0.746396 Fe\n0.163554 0.327108 0.746396 Fe\n0.672892 0.836446 0.746396 Fe\n0.836446 0.672892 0.246396 Fe\n0.836446 0.163554 0.246396 Fe\n0.520640 0.479359 0.344564 O\n0.479359 0.958718 0.844564 O\n0.666667 0.333333 0.154280 O\n0.000000 0.000000 0.840392 O\n0.000000 0.000000 0.340392 O\n0.479359 0.520640 0.844564 O\n0.520640 0.041281 0.344564 O\n0.847990 0.152009 0.654156 O\n0.304019 0.152009 0.654156 O\n0.152009 0.304019 0.154156 O\n0.152009 0.847990 0.154156 O\n0.958718 0.479359 0.344564 O\n0.847990 0.695980 0.654156 O\n0.695980 0.847990 0.154156 O\n0.041281 0.520640 0.844564 O\n0.333333 0.666667 0.654280 O\n",
"nsites": 26,
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"density": 4.047441932949941,
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"formula_full": "Ca4 Fe6 O16",
"formula_reduced": "Ca2Fe3O8",
"formula_anonymous": "A2B3C8",
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"spacegroup": 186
},
{
"id": "jvasp-58607",
"created_at": "2022-09-04T14:37:29.273271Z",
"updated_at": "2022-09-04T14:37:29.273290Z",
"structure_string": "Ca4 Sb6 O16\n1.0\n3.380397 -5.855020 0.000000\n3.380397 5.855020 0.000000\n-0.000000 -0.000000 10.107624\nCa Sb O\n4 6 16\ndirect\n0.666667 0.333333 0.968631 Ca\n0.333333 0.666667 0.468631 Ca\n0.666667 0.333333 0.607122 Ca\n0.333333 0.666667 0.107122 Ca\n0.165160 0.330320 0.755715 Sb\n0.834841 0.165160 0.255715 Sb\n0.330320 0.165160 0.255715 Sb\n0.834841 0.669681 0.255715 Sb\n0.669681 0.834841 0.755715 Sb\n0.165160 0.834841 0.755715 Sb\n0.474896 0.525105 0.637298 O\n0.949792 0.474896 0.137298 O\n0.333333 0.666667 0.872322 O\n0.000000 0.000000 0.153135 O\n0.000000 0.000000 0.653135 O\n0.525105 0.474896 0.137298 O\n0.050209 0.525105 0.637298 O\n0.164641 0.835360 0.342083 O\n0.164640 0.329281 0.342083 O\n0.329281 0.164640 0.842083 O\n0.835360 0.164641 0.842083 O\n0.474896 0.949792 0.637298 O\n0.670720 0.835360 0.342083 O\n0.835360 0.670720 0.842083 O\n0.525105 0.050209 0.137298 O\n0.666667 0.333333 0.372322 O\n",
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{
"id": "jvasp-55470",
"created_at": "2022-09-04T14:37:28.898516Z",
"updated_at": "2022-09-04T14:37:28.898540Z",
"structure_string": "Co4 Mo6 O16\n1.0\n2.898536 -5.020413 -0.000000\n2.898536 5.020413 0.000000\n-0.000000 0.000000 9.794439\nCo Mo O\n4 6 16\ndirect\n0.666668 0.333334 0.053471 Co\n0.333334 0.666668 0.553471 Co\n0.666668 0.333334 0.484138 Co\n0.333334 0.666668 0.984138 Co\n0.707887 0.853944 0.251234 Mo\n0.853944 0.707887 0.751234 Mo\n0.853944 0.146058 0.751234 Mo\n0.146058 0.853944 0.251234 Mo\n0.292114 0.146057 0.751234 Mo\n0.146057 0.292114 0.251234 Mo\n0.510884 0.021767 0.632441 O\n0.489117 0.510884 0.132441 O\n0.666668 0.333334 0.856611 O\n0.000000 0.000000 0.107176 O\n0.000000 0.000000 0.607176 O\n0.489118 0.978234 0.132441 O\n0.510884 0.489117 0.632441 O\n0.830516 0.661033 0.369527 O\n0.338968 0.169485 0.369527 O\n0.169485 0.830516 0.869527 O\n0.169485 0.338968 0.869527 O\n0.978234 0.489118 0.632441 O\n0.830516 0.169485 0.369527 O\n0.661033 0.830516 0.869527 O\n0.021767 0.510884 0.132441 O\n0.333334 0.666668 0.356611 O\n",
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{
"id": "jvasp-30635",
"created_at": "2022-09-04T14:37:27.490452Z",
"updated_at": "2022-09-04T14:37:27.490477Z",
"structure_string": "Mg2 Mn3 O8\n1.0\n4.635697 0.032605 -1.387365\n-0.838534 4.983718 -2.684730\n-0.011741 -0.139875 5.843021\nMg Mn O\n2 3 8\ndirect\n0.650239 0.722763 0.445525 Mg\n0.349762 0.277240 0.554477 Mg\n0.500001 1.000000 0.000001 Mn\n1.000000 0.739299 0.000002 Mn\n1.000000 0.260703 0.000002 Mn\n0.071627 0.392605 0.785209 O\n0.928375 0.607396 0.214793 O\n0.091095 0.894773 0.789542 O\n0.908907 0.105229 0.210459 O\n0.398670 0.340313 0.226844 O\n0.398671 0.886532 0.226844 O\n0.601332 0.113469 0.773158 O\n0.601333 0.659689 0.773158 O\n",
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{
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"created_at": "2022-09-04T14:37:27.398484Z",
"updated_at": "2022-09-04T14:37:27.398511Z",
"structure_string": "Ca2 Cr3 O8\n1.0\n4.743615 -0.001871 -1.485069\n-0.871885 5.181929 -2.791506\n-0.003982 -0.038305 6.271711\nCa Cr O\n2 3 8\ndirect\n0.667099 0.726408 0.452815 Ca\n0.332903 0.273593 0.547184 Ca\n0.500002 0.999999 -0.000000 Cr\n1.000001 0.738721 -0.000000 Cr\n1.000000 0.261280 0.000000 Cr\n0.045651 0.399577 0.799156 O\n0.954352 0.600421 0.200843 O\n0.093563 0.901176 0.802353 O\n0.906439 0.098823 0.197646 O\n0.392405 0.321826 0.203048 O\n0.392406 0.881222 0.203048 O\n0.607598 0.118776 0.796951 O\n0.607598 0.678174 0.796951 O\n",
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},
{
"id": "jvasp-27669",
"created_at": "2022-09-04T14:37:28.327017Z",
"updated_at": "2022-09-04T14:37:28.327044Z",
"structure_string": "Ca4 Ni6 O16\n1.0\n2.932932 -5.079986 -0.000000\n2.932932 5.079986 -0.000000\n-0.000000 0.000000 10.353581\nCa Ni O\n4 6 16\ndirect\n0.666667 0.333333 0.973443 Ca\n0.333333 0.666667 0.473443 Ca\n0.666667 0.333333 0.563850 Ca\n0.333333 0.666667 0.063850 Ca\n0.164977 0.329953 0.753423 Ni\n0.835023 0.164976 0.253423 Ni\n0.329953 0.164977 0.253423 Ni\n0.835023 0.670046 0.253423 Ni\n0.670046 0.835023 0.753423 Ni\n0.164976 0.835023 0.753423 Ni\n0.478790 0.521209 0.654821 O\n0.957582 0.478790 0.154821 O\n0.333333 0.666667 0.844576 O\n0.000000 0.000000 0.161355 O\n0.000000 0.000000 0.661355 O\n0.521209 0.478790 0.154821 O\n0.042417 0.521209 0.654821 O\n0.151572 0.848427 0.346179 O\n0.151573 0.303146 0.346179 O\n0.303146 0.151573 0.846179 O\n0.848427 0.151572 0.846179 O\n0.478790 0.957582 0.654821 O\n0.696854 0.848427 0.346179 O\n0.848427 0.696854 0.846179 O\n0.521209 0.042417 0.154821 O\n0.666667 0.333333 0.344576 O\n",
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{
"id": "jvasp-11283",
"created_at": "2022-09-04T14:37:33.353707Z",
"updated_at": "2022-09-04T14:37:33.353735Z",
"structure_string": "Ca2 Fe3 O8\n1.0\n4.705596 0.001886 -1.466221\n-0.855840 5.086572 -2.740136\n-0.001851 -0.013057 6.201218\nCa Fe O\n2 3 8\ndirect\n0.669649 0.724584 0.449167 Ca\n0.330351 0.275417 0.550833 Ca\n0.500000 0.999999 -0.000000 Fe\n1.000000 0.743652 0.000000 Fe\n1.000000 0.256349 0.000000 Fe\n0.036742 0.398163 0.796327 O\n0.963259 0.601835 0.203673 O\n0.100426 0.903639 0.807279 O\n0.899575 0.096359 0.192720 O\n0.389590 0.320560 0.199002 O\n0.389590 0.878443 0.199002 O\n0.610412 0.121556 0.800998 O\n0.610412 0.679440 0.800998 O\n",
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}
]
}