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{
"id": "jvasp-59570",
"created_at": "2022-09-04T14:37:16.193994Z",
"updated_at": "2022-09-04T14:37:16.194011Z",
"structure_string": "Ba3 Cr2 O8\n1.0\n5.386167 0.006233 5.820136\n2.283994 4.877931 5.820136\n0.009787 0.006233 7.929986\nBa Cr O\n3 2 8\ndirect\n0.793890 0.793888 0.793891 Ba\n0.206111 0.206111 0.206111 Ba\n0.000000 0.000000 0.000000 Ba\n0.592596 0.592595 0.592597 Cr\n0.407405 0.407404 0.407405 Cr\n0.671391 0.671389 0.671392 O\n0.328610 0.328609 0.328610 O\n0.273461 0.273459 0.757718 O\n0.273460 0.757717 0.273461 O\n0.757718 0.273459 0.273461 O\n0.726541 0.242282 0.726541 O\n0.726540 0.726539 0.242284 O\n0.242283 0.726539 0.726541 O\n",
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{
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"structure_string": "Ga1 Mo4 Se8\n1.0\n6.310599 0.025837 3.601673\n2.103468 5.949770 3.601673\n0.036380 0.025837 7.265975\nGa Mo Se\n1 4 8\ndirect\n0.002197 0.002197 0.002197 Ga\n0.802098 0.402238 0.402237 Mo\n0.402237 0.402238 0.802097 Mo\n0.402230 0.402230 0.402229 Mo\n0.402238 0.802098 0.402237 Mo\n0.138990 0.591838 0.138990 Se\n0.638179 0.638179 0.094263 Se\n0.138990 0.138990 0.591838 Se\n0.591837 0.138990 0.138990 Se\n0.638183 0.638184 0.638183 Se\n0.138980 0.138980 0.138980 Se\n0.094264 0.638179 0.638178 Se\n0.638178 0.094264 0.638178 Se\n",
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"formula_full": "Ga1 Mo4 Se8",
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{
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"created_at": "2022-09-04T14:37:16.459989Z",
"updated_at": "2022-09-04T14:37:16.460012Z",
"structure_string": "Ca1 Fe4 S8\n1.0\n5.940791 -0.014953 4.531787\n2.234435 5.504591 4.531787\n-0.022266 -0.014953 7.471921\nCa Fe S\n1 4 8\ndirect\n0.499999 0.500001 0.500000 Ca\n0.500000 0.999999 0.500002 Fe\n0.999998 0.500001 0.500002 Fe\n0.499999 0.500000 0.000001 Fe\n0.000000 0.000000 0.000000 Fe\n0.770994 0.263802 0.770995 S\n0.229004 0.229006 0.736200 S\n0.229004 0.736200 0.229005 S\n0.736198 0.229006 0.229006 S\n0.266964 0.266966 0.266965 S\n0.733034 0.733036 0.733036 S\n0.263801 0.770996 0.770996 S\n0.770995 0.770996 0.263802 S\n",
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"density_atomic": 0.0529743661242149,
"volume": 245.4017093761434,
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"formula_full": "Ca1 Fe4 S8",
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{
"id": "jvasp-11326",
"created_at": "2022-09-04T14:37:16.480153Z",
"updated_at": "2022-09-04T14:37:16.480176Z",
"structure_string": "Mg2 Mo3 O8\n1.0\n4.710378 -0.012623 -1.494647\n-0.836217 4.969943 -2.677309\n-0.035278 0.061212 6.206794\nMg Mo O\n2 3 8\ndirect\n0.666498 0.734290 0.468579 Mg\n0.333500 0.265710 0.531419 Mg\n0.499999 0.999999 -0.000001 Mo\n0.999999 0.716734 -0.000001 Mo\n0.999999 0.283266 -0.000000 Mo\n0.093721 0.380396 0.760795 O\n0.906278 0.619602 0.239204 O\n0.065579 0.888201 0.776403 O\n0.934420 0.111798 0.223594 O\n0.414829 0.359853 0.239670 O\n0.414829 0.879817 0.239670 O\n0.585171 0.120181 0.760328 O\n0.585171 0.640146 0.760328 O\n",
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"volume": 145.82266699717673,
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"formula_full": "Mg2 Mo3 O8",
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{
"id": "jvasp-10901",
"created_at": "2022-09-04T14:37:16.705152Z",
"updated_at": "2022-09-04T14:37:16.705179Z",
"structure_string": "Ca1 Ti4 S8\n1.0\n7.095235 0.078063 0.055199\n3.615222 6.261746 0.000000\n3.615222 2.087249 5.903632\nCa Ti S\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Ca\n-0.000000 0.500000 0.500000 Ti\n0.499999 0.500000 0.000000 Ti\n0.499999 0.500000 0.500000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.247754 0.261592 0.261591 S\n0.247754 0.261592 0.729064 S\n0.247753 0.729064 0.261592 S\n0.732334 0.255888 0.255888 S\n0.267665 0.744113 0.744112 S\n0.752245 0.738409 0.270936 S\n0.752245 0.270936 0.738408 S\n0.752245 0.738409 0.738408 S\n",
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"density_atomic": 0.05004027812574892,
"volume": 259.7907223323499,
"volume_molar": 12.034586907903746,
"formula_full": "Ca1 Ti4 S8",
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{
"id": "jvasp-11323",
"created_at": "2022-09-04T14:37:16.738331Z",
"updated_at": "2022-09-04T14:37:16.738345Z",
"structure_string": "Ti3 Zn2 O8\n1.0\n4.659840 -0.336335 -2.079776\n-0.884990 5.259819 -2.833466\n-0.648888 -0.086285 6.479391\nTi Zn O\n3 2 8\ndirect\n0.500000 0.999999 -0.000001 Ti\n0.999999 0.734174 -0.000002 Ti\n0.999999 0.265824 -0.000001 Ti\n0.715359 0.685531 0.371061 Zn\n0.284639 0.314469 0.628937 Zn\n0.005152 0.389581 0.779165 O\n0.994847 0.610416 0.220833 O\n0.028055 0.889373 0.778747 O\n0.971944 0.110624 0.221250 O\n0.454867 0.338049 0.212711 O\n0.454867 0.874661 0.212710 O\n0.545133 0.125336 0.787287 O\n0.545133 0.661949 0.787287 O\n",
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{
"id": "jvasp-11542",
"created_at": "2022-09-04T14:37:16.706855Z",
"updated_at": "2022-09-04T14:37:16.706881Z",
"structure_string": "Mg2 Cr3 O8\n1.0\n4.628505 0.004046 -1.438133\n-0.846470 5.030876 -2.710134\n-0.063361 -0.156925 5.885204\nMg Cr O\n2 3 8\ndirect\n0.656031 0.726576 0.453149 Mg\n0.343968 0.273427 0.546853 Mg\n0.500000 1.000000 0.000001 Cr\n0.999998 0.733922 0.000001 Cr\n0.999998 0.266080 0.000001 Cr\n0.074976 0.393508 0.787015 O\n0.925024 0.606493 0.212986 O\n0.080973 0.894139 0.788275 O\n0.919027 0.105863 0.211726 O\n0.403619 0.341541 0.226874 O\n0.403619 0.885335 0.226875 O\n0.596382 0.114667 0.773127 O\n0.596382 0.658462 0.773128 O\n",
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"volume": 134.44248575315376,
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"formula_full": "Mg2 Cr3 O8",
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{
"id": "jvasp-50032",
"created_at": "2022-09-04T14:37:16.796364Z",
"updated_at": "2022-09-04T14:37:16.796378Z",
"structure_string": "Sr3 As2 O8\n1.0\n2.816209 1.625950 6.730385\n-2.816302 1.625949 6.730423\n-0.000046 -3.251974 6.730424\nSr As O\n3 2 8\ndirect\n0.000054 0.999961 0.999984 Sr\n0.202903 0.202918 0.202900 Sr\n0.797085 0.797105 0.797088 Sr\n0.593700 0.593725 0.593707 As\n0.406283 0.406305 0.406278 As\n0.268124 0.767698 0.268160 O\n0.232305 0.731818 0.731891 O\n0.678132 0.678276 0.678216 O\n0.321719 0.321867 0.321788 O\n0.731814 0.731913 0.232312 O\n0.268172 0.268121 0.767673 O\n0.767684 0.268168 0.268095 O\n0.731905 0.232328 0.731816 O\n",
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{
"id": "jvasp-10366",
"created_at": "2022-09-04T14:37:16.775720Z",
"updated_at": "2022-09-04T14:37:16.775740Z",
"structure_string": "Mg1 Sb4 O8\n1.0\n5.388007 -0.526289 3.147559\n1.551929 5.186435 3.147559\n-0.783755 -0.526289 6.190596\nMg Sb O\n1 4 8\ndirect\n0.500001 0.500001 0.499999 Mg\n0.500002 1.000000 0.500001 Sb\n1.000000 0.500000 0.500001 Sb\n0.500000 0.500000 -0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.739352 0.284207 0.739351 O\n0.260648 0.260649 0.715793 O\n0.260648 0.715794 0.260647 O\n0.715791 0.260649 0.260649 O\n0.264689 0.264689 0.264688 O\n0.735313 0.735312 0.735312 O\n0.284209 0.739353 0.739351 O\n0.739353 0.739353 0.284207 O\n",
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{
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"created_at": "2022-09-04T14:37:17.185407Z",
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"structure_string": "Ba2 Ti3 O8\n1.0\n4.078522 0.000000 0.000000\n0.000000 3.901062 0.000000\n0.000000 0.000000 12.114430\nBa Ti O\n2 3 8\ndirect\n0.505097 0.500000 0.826310 Ba\n0.505097 0.500000 0.173690 Ba\n0.028814 0.000000 0.674172 Ti\n0.979074 0.000000 0.000000 Ti\n0.028814 0.000000 0.325828 Ti\n0.468631 0.000000 0.665737 O\n0.979185 0.500000 0.662180 O\n0.021319 0.500000 0.000000 O\n0.003873 0.000000 0.832191 O\n0.468631 0.000000 0.334263 O\n0.979185 0.500000 0.337820 O\n0.003873 0.000000 0.167809 O\n0.528400 0.000000 0.000000 O\n",
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"created_at": "2022-09-04T14:37:17.143493Z",
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"structure_string": "Ca1 V4 O8\n1.0\n2.972146 0.000088 0.000160\n1.486190 6.573391 -0.281585\n1.485675 0.235487 7.153076\nCa V O\n1 4 8\ndirect\n0.439449 0.054915 0.066045 Ca\n0.638309 0.558753 0.164497 V\n0.150095 0.226398 0.473304 V\n0.818928 0.839105 0.522910 V\n0.334198 0.506773 0.824714 V\n0.815115 0.653958 0.715673 O\n0.448882 0.723750 0.378355 O\n0.527346 0.340412 0.604738 O\n0.165631 0.401517 0.267109 O\n0.119091 0.721592 0.040072 O\n0.801676 0.069508 0.327028 O\n0.852474 0.340852 0.954096 O\n0.184569 0.993118 0.637574 O\n",
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"spacegroup": 8
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{
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"created_at": "2022-09-04T14:37:17.282655Z",
"updated_at": "2022-09-04T14:37:17.282672Z",
"structure_string": "Mg2 Ti3 O8\n1.0\n4.731643 -0.004986 -1.487113\n-0.873803 5.193332 -2.797649\n-0.093050 -0.211278 5.992391\nMg Ti O\n2 3 8\ndirect\n0.652864 0.723713 0.447427 Mg\n0.347134 0.276287 0.552573 Mg\n0.500000 0.999998 -0.000000 Ti\n0.999999 0.732869 -0.000000 Ti\n0.999998 0.267129 -0.000000 Ti\n0.079937 0.394028 0.788057 O\n0.920063 0.605969 0.211942 O\n0.080547 0.891515 0.783031 O\n0.919453 0.108483 0.216968 O\n0.406507 0.341596 0.231200 O\n0.406507 0.889603 0.231200 O\n0.593493 0.110395 0.768800 O\n0.593494 0.658403 0.768799 O\n",
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"formula_full": "Mg2 Ti3 O8",
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}