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{
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{
"id": "jvasp-122024",
"created_at": "2022-09-04T14:38:54.916367Z",
"updated_at": "2022-09-04T14:38:54.916400Z",
"structure_string": "Li2 V2 Cr2 O8\n1.0\n5.793402 -0.016047 0.159002\n3.010841 4.110386 -2.761906\n-0.122076 -0.016063 5.794302\nLi V Cr O\n2 2 2 8\ndirect\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500001 0.500000 Li\n0.130851 0.250000 0.119148 V\n0.869150 0.750000 0.880847 V\n0.499999 0.499999 -0.000001 Cr\n0.499999 0.000001 0.500001 Cr\n0.258870 0.492613 0.233753 O\n0.741140 -0.007387 0.251484 O\n0.258858 0.007389 0.748518 O\n0.741127 0.507387 0.766246 O\n0.264618 0.985986 0.249402 O\n0.736582 0.514015 0.249395 O\n0.735380 0.014014 0.750598 O\n0.263414 0.485987 0.750605 O\n",
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{
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"structure_string": "Be2 Co1 Ir1\n1.0\n-1.641243 1.641243 3.865709\n1.641243 -1.641243 3.865709\n1.641243 1.641243 -3.865709\nBe Co Ir\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n0.500000 0.500000 0.000000 Co\n0.749999 0.250000 0.499999 Ir\n",
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{
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"created_at": "2022-09-04T14:36:07.963829Z",
"updated_at": "2022-09-04T14:36:07.963844Z",
"structure_string": "Ba4 H8 C4 S4 N4 Cl4 O4\n1.0\n5.887180 0.000000 0.000000\n0.000000 4.757449 0.000000\n0.000000 0.000000 19.991832\nBa H C S N Cl O\n4 8 4 4 4 4 4\ndirect\n0.762050 0.250000 0.083437 Ba\n0.262050 0.250000 0.416563 Ba\n0.237950 0.750000 0.916563 Ba\n0.737950 0.750000 0.583437 Ba\n0.890515 0.086689 0.244083 H\n0.390515 0.413311 0.255917 H\n0.109485 0.586689 0.755917 H\n0.609485 0.913311 0.744083 H\n0.109485 0.913311 0.755917 H\n0.609485 0.586689 0.744083 H\n0.890515 0.413311 0.244083 H\n0.390515 0.086689 0.255917 H\n0.811566 0.250000 0.853142 C\n0.311566 0.250000 0.646857 C\n0.188434 0.750000 0.146857 C\n0.688434 0.750000 0.353142 C\n0.454519 0.750000 0.170948 S\n0.954519 0.750000 0.329052 S\n0.545481 0.250000 0.829052 S\n0.045481 0.250000 0.670948 S\n0.503820 0.250000 0.629897 N\n0.003820 0.250000 0.870103 N\n-0.003820 0.750000 0.129897 N\n0.496180 0.750000 0.370103 N\n0.262430 0.250000 0.022795 Cl\n0.762430 0.250000 0.477205 Cl\n0.737570 0.750000 0.977204 Cl\n0.237570 0.750000 0.522795 Cl\n0.157853 0.750000 0.782510 O\n0.842147 0.250000 0.217490 O\n0.342147 0.250000 0.282510 O\n0.657853 0.750000 0.717490 O\n",
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"elements": [
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],
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"density_atomic": 0.05714995975306873,
"volume": 559.930403070524,
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"formula_full": "Ba4 H8 C4 S4 N4 Cl4 O4",
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{
"id": "jvasp-113234",
"created_at": "2022-09-04T14:38:44.588230Z",
"updated_at": "2022-09-04T14:38:44.588258Z",
"structure_string": "Li4 Co3 Sn1 P4 O16\n1.0\n5.899093 -0.000000 0.000000\n0.000000 4.750231 0.227287\n0.000000 0.270751 10.942796\nLi Co Sn P O\n4 3 1 4 16\ndirect\n0.250797 0.030480 0.014736 Li\n0.749203 0.030480 0.014736 Li\n0.759572 0.456582 0.480508 Li\n0.240427 0.456582 0.480508 Li\n-0.000000 0.002057 0.272807 Co\n-0.000000 0.540218 0.805797 Co\n0.500000 0.517977 0.218711 Co\n0.500000 0.024732 0.714988 Sn\n-0.000000 0.872702 0.578906 P\n-0.000000 0.593425 0.100064 P\n0.500000 0.464355 0.931849 P\n0.500000 0.051631 0.384470 P\n0.794355 0.734198 0.654595 O\n0.500000 0.729396 0.390002 O\n0.500000 0.785803 0.933706 O\n0.206668 0.718409 0.170114 O\n0.793331 0.718409 0.170114 O\n-0.000000 0.748314 0.969758 O\n0.500000 0.305846 0.061330 O\n0.290218 0.192621 0.315942 O\n0.285613 0.351525 0.865558 O\n-0.000000 0.271846 0.101083 O\n-0.000000 0.193510 0.572496 O\n0.709781 0.192621 0.315942 O\n0.205644 0.734198 0.654595 O\n0.500000 0.176887 0.511250 O\n0.714386 0.351525 0.865558 O\n-0.000000 0.753664 0.449888 O\n",
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"density": 3.8123154765632785,
"density_atomic": 0.09142062916812226,
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"volume_molar": 6.5872886839635525,
"formula_full": "Li4 Co3 Sn1 P4 O16",
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{
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"created_at": "2022-09-04T14:37:45.958094Z",
"updated_at": "2022-09-04T14:37:45.958122Z",
"structure_string": "Ti1 Tc1\n1.0\n3.099924 -0.000000 0.000000\n-0.000000 3.099924 -0.000000\n0.000000 -0.000000 3.099924\nTi Tc\n1 1\ndirect\n0.499999 0.499999 0.499999 Ti\n0.000000 0.000000 0.000000 Tc\n",
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"elements": [
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{
"id": "jvasp-35447",
"created_at": "2022-09-04T14:37:51.320219Z",
"updated_at": "2022-09-04T14:37:51.320238Z",
"structure_string": "Ti2 Co1 S4\n1.0\n0.000000 3.379135 -0.000000\n0.018927 -0.000000 5.839505\n5.545135 -1.689568 -2.874506\nTi Co S\n2 1 4\ndirect\n0.257319 0.265893 0.514637 Ti\n0.742682 0.734105 0.485363 Ti\n0.000000 0.000000 0.000000 Co\n0.114268 0.443087 0.228535 S\n0.885733 0.556911 0.771465 S\n0.379843 0.039645 0.759686 S\n0.620157 0.960353 0.240313 S\n",
"nsites": 7,
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"elements": [
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"volume": 109.60308625566782,
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"formula_full": "Ti2 Co1 S4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
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{
"id": "jvasp-57482",
"created_at": "2022-09-04T14:37:13.809816Z",
"updated_at": "2022-09-04T14:37:13.809829Z",
"structure_string": "La2 Mo1 O6\n1.0\n4.163790 0.000556 -1.065656\n-0.273235 4.154795 -1.065656\n0.002414 0.002577 8.666842\nLa Mo O\n2 1 6\ndirect\n0.180100 0.180100 0.359813 La\n0.820000 0.820001 0.640181 La\n0.499937 0.499937 -0.000001 Mo\n0.334408 0.798260 0.133023 O\n0.201609 0.201609 0.866914 O\n0.798258 0.334410 0.133024 O\n0.665527 0.665530 0.867045 O\n0.750097 0.250069 0.499998 O\n0.250068 0.750098 0.499999 O\n",
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"volume": 149.95790179243102,
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"formula_full": "La2 Mo1 O6",
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"spacegroup": 121
},
{
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"created_at": "2022-09-04T14:38:10.057063Z",
"updated_at": "2022-09-04T14:38:10.057087Z",
"structure_string": "Li4 P20\n1.0\n6.636218 0.000000 0.000000\n0.000000 6.634601 0.000000\n0.000000 0.000000 10.506038\nLi P\n4 20\ndirect\n0.051012 0.464298 0.921341 Li\n0.551012 0.535702 0.078659 Li\n0.051012 0.035702 0.421341 Li\n0.551012 0.964298 0.578659 Li\n0.685705 0.393586 0.872453 P\n0.185705 0.606414 0.127547 P\n0.667535 0.938878 0.191567 P\n0.167534 0.061122 0.808433 P\n0.667535 0.561122 0.691567 P\n0.167534 0.438878 0.308433 P\n0.668106 0.420991 0.305732 P\n0.168106 0.579009 0.694268 P\n0.668106 0.079009 0.805733 P\n0.411864 0.401595 0.593469 P\n0.185705 0.893586 0.627547 P\n0.911864 0.598405 0.406531 P\n0.411864 0.098405 0.093469 P\n0.911864 0.901595 0.906531 P\n0.924779 0.413968 0.586081 P\n0.424779 0.586032 0.413920 P\n0.924779 0.086032 0.086081 P\n0.424779 0.913968 0.913920 P\n0.168106 0.920991 0.194268 P\n0.685705 0.106414 0.372453 P\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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{
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"created_at": "2022-09-04T14:38:02.719135Z",
"updated_at": "2022-09-04T14:38:02.719162Z",
"structure_string": "Tb1 Sm1 Ir2\n1.0\n-0.000000 3.466548 3.466548\n3.466548 0.000000 3.466548\n3.466548 3.466548 -0.000000\nTb Sm Ir\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Tb\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n",
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{
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"created_at": "2022-09-04T14:36:15.411771Z",
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"structure_string": "Ti2 Si4\n1.0\n4.676382 -0.000653 -1.185266\n-2.768735 3.768641 -1.185266\n-0.003973 -0.007847 4.931802\nTi Si\n2 4\ndirect\n0.875000 0.125000 0.249999 Ti\n0.125001 0.874999 0.749999 Ti\n0.538974 0.461027 0.249999 Si\n0.211027 0.788973 0.249999 Si\n0.788974 0.211027 0.749999 Si\n0.461027 0.538973 0.749999 Si\n",
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},
{
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"created_at": "2022-09-04T14:37:09.897090Z",
"updated_at": "2022-09-04T14:37:09.897112Z",
"structure_string": "Mn4 Zn1 S8\n1.0\n6.876443 0.002498 0.001766\n3.440384 5.958920 0.000000\n3.440384 1.986306 5.618125\nMn Zn S\n4 1 8\ndirect\n-0.000001 0.500000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n0.499999 0.500000 0.500000 Mn\n0.499999 0.000001 0.500000 Mn\n0.500000 0.000000 0.000000 Zn\n0.263144 0.254078 0.254078 S\n0.263143 0.254079 0.728700 S\n0.263143 0.728700 0.254078 S\n0.729058 0.256980 0.256980 S\n0.270940 0.743021 0.743020 S\n0.736855 0.745922 0.271300 S\n0.736855 0.271301 0.745922 S\n0.736854 0.745923 0.745922 S\n",
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}
]
}