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{
"id": "jvasp-111022",
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"structure_string": "Na1 Mn1 Cu1 Se2\n1.0\n4.116860 -0.000000 0.000000\n-2.058430 3.565306 0.000000\n-0.000000 -0.000000 7.122095\nNa Mn Cu Se\n1 1 1 2\ndirect\n0.666667 0.333334 0.986835 Na\n0.333334 0.666667 0.394050 Mn\n0.000000 0.000000 0.623072 Cu\n0.000000 0.000000 0.255535 Se\n0.333334 0.666667 0.740506 Se\n",
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{
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"structure_string": "Na4 Mn4 P4 O16\n1.0\n5.110895 0.000000 0.000000\n-0.000000 6.897300 0.000000\n0.000000 0.000000 9.154197\nNa Mn P O\n4 4 4 16\ndirect\n0.025393 0.250000 0.648425 Na\n0.525393 0.750000 0.851575 Na\n0.974608 0.750000 0.351575 Na\n0.474607 0.250000 0.148425 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.470417 0.750000 0.176067 P\n0.970418 0.250000 0.323933 P\n0.529583 0.250000 0.823933 P\n0.029583 0.750000 0.676068 P\n0.259471 0.250000 0.378665 O\n0.759471 0.750000 0.121335 O\n0.328245 0.567137 0.120262 O\n0.828245 0.432863 0.379738 O\n0.671756 0.067137 0.879738 O\n0.171755 0.932863 0.620262 O\n0.671756 0.432863 0.879738 O\n0.546647 0.250000 0.652380 O\n0.328245 0.932863 0.120262 O\n0.828245 0.067137 0.379738 O\n0.453354 0.750000 0.347620 O\n0.953354 0.250000 0.152380 O\n0.240529 0.250000 0.878666 O\n0.046647 0.750000 0.847620 O\n0.171755 0.567137 0.620262 O\n0.740530 0.750000 0.621335 O\n",
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{
"id": "jvasp-38011",
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"updated_at": "2022-09-04T14:38:07.033185Z",
"structure_string": "Na3 Mn2 Sb1 O6\n1.0\n-5.538479 0.000000 0.008885\n-2.769240 -4.780776 0.004443\n-1.863066 0.000000 5.393879\nNa Mn Sb O\n3 2 1 6\ndirect\n0.500000 0.000000 0.500001 Na\n0.172551 0.654898 0.500000 Na\n0.827450 0.345103 0.500001 Na\n0.333777 0.332447 0.000000 Mn\n0.666223 0.667554 0.000000 Mn\n0.000000 0.000000 0.000000 Sb\n0.069322 0.309754 0.789632 O\n0.238987 0.000000 0.206810 O\n0.761014 0.000000 0.793191 O\n0.379075 0.690247 0.789632 O\n0.620925 0.309754 0.210369 O\n0.930679 0.690247 0.210369 O\n",
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{
"id": "jvasp-55441",
"created_at": "2022-09-04T14:38:32.906103Z",
"updated_at": "2022-09-04T14:38:32.906130Z",
"structure_string": "Na2 Mn2 Si4 O12\n1.0\n5.281831 -0.203971 1.148768\n1.378173 6.286364 0.582211\n-0.138286 0.117998 6.459385\nNa Mn Si O\n2 2 4 12\ndirect\n0.749999 0.297654 0.702346 Na\n0.249999 0.702346 0.297653 Na\n0.749999 0.906845 0.093155 Mn\n0.249999 0.093155 0.906845 Mn\n0.746463 0.794863 0.616797 Si\n0.246463 0.616797 0.794863 Si\n0.753536 0.383203 0.205137 Si\n0.253536 0.205137 0.383202 Si\n0.336594 0.040648 0.194882 O\n0.163405 0.805117 0.959352 O\n0.481347 0.348614 0.365015 O\n0.696443 0.622681 0.100161 O\n0.803555 0.899839 0.377319 O\n0.303555 0.377319 0.899839 O\n0.196443 0.100161 0.622681 O\n0.981347 0.365015 0.348614 O\n0.518651 0.651386 0.634985 O\n0.018651 0.634985 0.651386 O\n0.836594 0.194882 0.040648 O\n0.663405 0.959352 0.805117 O\n",
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{
"id": "jvasp-57372",
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"structure_string": "Na10 Mo2 N2 O8\n1.0\n5.706505 0.046426 -0.000000\n-2.797356 4.974047 0.000000\n0.000000 -0.000000 10.714907\nNa Mo N O\n10 2 2 8\ndirect\n0.809428 0.190572 0.500000 Na\n0.809428 0.190572 0.000000 Na\n0.169812 0.545041 0.750000 Na\n0.545041 0.169813 0.750000 Na\n0.500000 0.500001 0.000000 Na\n0.190571 0.809429 0.500000 Na\n0.190571 0.809429 0.000000 Na\n0.500000 0.500001 0.500000 Na\n0.830187 0.454960 0.250000 Na\n0.454959 0.830189 0.250000 Na\n0.792029 0.792031 0.750000 Mo\n0.207970 0.207971 0.250000 Mo\n0.906440 0.906442 0.250000 N\n0.093559 0.093559 0.750000 N\n0.558498 0.834420 0.627204 O\n0.834419 0.558500 0.627204 O\n0.441501 0.165581 0.372797 O\n0.165580 0.441502 0.372797 O\n0.165580 0.441502 0.127204 O\n0.441501 0.165581 0.127204 O\n0.834419 0.558500 0.872797 O\n0.558498 0.834420 0.872797 O\n",
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{
"id": "jvasp-11775",
"created_at": "2022-09-04T14:37:14.772978Z",
"updated_at": "2022-09-04T14:37:14.773001Z",
"structure_string": "Na6 Mo2 N2 O6\n1.0\n5.594748 0.000000 0.000000\n0.000000 6.232900 0.000000\n0.000000 0.000000 7.305622\nNa Mo N O\n6 2 2 6\ndirect\n0.514520 0.830530 0.000000 Na\n0.512180 0.329049 0.743889 Na\n0.512180 0.329049 0.256110 Na\n0.012180 0.670951 0.243890 Na\n0.014520 0.169470 0.500000 Na\n0.012180 0.670951 0.756110 Na\n0.502989 0.828184 0.500000 Mo\n0.002988 0.171816 0.000000 Mo\n0.692535 0.174692 0.000000 N\n0.192534 0.825308 0.500000 N\n0.602072 0.687145 0.290926 O\n0.102072 0.312855 0.209074 O\n0.102072 0.312855 0.790926 O\n0.602072 0.687145 0.709074 O\n0.100555 0.889145 0.000000 O\n0.600555 0.110855 0.500000 O\n",
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},
{
"id": "jvasp-11495",
"created_at": "2022-09-04T14:37:34.333378Z",
"updated_at": "2022-09-04T14:37:34.333402Z",
"structure_string": "Na8 Mo2 N4 O4\n1.0\n5.866403 0.003108 -0.009480\n2.128680 5.496809 0.005498\n2.810355 0.118941 8.411249\nNa Mo N O\n8 2 4 4\ndirect\n0.241246 0.761552 0.984024 Na\n0.758753 0.238449 0.015977 Na\n0.054392 0.759446 0.400420 Na\n0.945606 0.240554 0.599580 Na\n0.478868 0.738376 0.558036 Na\n0.521130 0.261625 0.441964 Na\n0.611934 0.723286 0.183524 Na\n0.388064 0.276714 0.816476 Na\n0.159288 0.280608 0.237731 Mo\n0.840710 0.719392 0.762269 Mo\n0.295156 0.037343 0.363213 N\n0.155132 0.543058 0.645431 N\n0.844867 0.456943 0.354569 N\n0.704843 0.962658 0.636788 N\n0.638859 0.515413 0.813456 O\n0.151359 0.156700 0.054125 O\n0.361139 0.484587 0.186544 O\n0.848639 0.843301 0.945876 O\n",
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"formula_full": "Na8 Mo2 N4 O4",
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"spacegroup": 2
},
{
"id": "jvasp-11485",
"created_at": "2022-09-04T14:38:34.242797Z",
"updated_at": "2022-09-04T14:38:34.242806Z",
"structure_string": "Na3 Mo1 O3 F3\n1.0\n4.937018 0.004096 3.148950\n1.728539 4.624535 3.148950\n0.005899 0.004096 5.855767\nNa Mo O F\n3 1 3 3\ndirect\n0.773065 0.773066 0.773063 Na\n0.490206 0.490206 0.490205 Na\n0.271018 0.271018 0.271019 Na\n-0.000217 -0.000217 -0.000217 Mo\n0.310624 0.746984 0.093993 O\n0.093993 0.310624 0.746983 O\n0.746983 0.093993 0.310625 O\n0.641024 0.176598 0.870909 F\n0.176597 0.870909 0.641023 F\n0.870909 0.641023 0.176597 F\n",
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{
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"created_at": "2022-09-04T14:36:13.477099Z",
"updated_at": "2022-09-04T14:36:13.477130Z",
"structure_string": "Na2 Mo6 P6 O32\n1.0\n6.321393 0.050337 1.225051\n0.673977 7.384349 1.375802\n-0.012348 0.075095 12.881569\nNa Mo P O\n2 6 6 32\ndirect\n0.408679 0.692647 0.675112 Na\n0.591321 0.307353 0.324888 Na\n0.208029 0.214941 0.538236 Mo\n0.791970 0.785059 0.461764 Mo\n0.409678 0.746454 0.162015 Mo\n0.590321 0.253546 0.837985 Mo\n0.064965 0.206240 0.143777 Mo\n0.935035 0.793760 0.856223 Mo\n0.941929 0.515580 0.683935 P\n0.058071 0.484420 0.316065 P\n0.691646 0.148355 0.580320 P\n0.308353 0.851645 0.419680 P\n0.422677 0.837377 0.897876 P\n0.577322 0.162623 0.102124 P\n0.248771 0.806043 0.836369 O\n0.141599 0.977566 0.138516 O\n0.858400 0.022434 0.861484 O\n0.363439 0.235640 0.166134 O\n0.636560 0.764360 0.833866 O\n0.600068 0.576366 0.183154 O\n0.627090 0.173296 0.697532 O\n0.380710 0.728539 0.011903 O\n0.619290 0.271461 0.988097 O\n0.155002 0.610530 0.214122 O\n0.844997 0.389470 0.785877 O\n0.372910 0.826704 0.302468 O\n0.751228 0.193957 0.163630 O\n0.399931 0.423634 0.816845 O\n0.022046 0.673317 0.724651 O\n0.144684 0.417044 0.625162 O\n0.902693 0.683602 0.983156 O\n0.097306 0.316398 0.016843 O\n0.778255 0.586891 0.609778 O\n0.221744 0.413109 0.390222 O\n0.855316 0.582956 0.374838 O\n0.582168 0.958596 0.100194 O\n0.707047 0.942906 0.580466 O\n0.292952 0.057094 0.419534 O\n0.477377 0.745996 0.485653 O\n0.522623 0.254003 0.514346 O\n0.098380 0.772335 0.473327 O\n0.901620 0.227664 0.526673 O\n0.783695 0.969201 0.365408 O\n0.216305 0.030799 0.634591 O\n0.977953 0.326683 0.275349 O\n0.417831 0.041403 0.899806 O\n",
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},
{
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"created_at": "2022-09-04T14:38:13.982476Z",
"updated_at": "2022-09-04T14:38:13.982496Z",
"structure_string": "Na2 Nb2 Cu4 S8\n1.0\n5.299724 -0.000000 -1.598049\n0.000000 7.480745 0.000000\n-0.068124 0.000000 9.361028\nNa Nb Cu S\n2 2 4 8\ndirect\n0.720755 0.750000 0.656860 Na\n0.063896 0.250000 0.343140 Na\n0.882723 0.750000 0.228779 Nb\n0.653944 0.250000 0.771221 Nb\n0.748715 0.000000 -0.000000 Cu\n0.748715 0.500000 -0.000000 Cu\n0.375051 0.750000 0.215593 Cu\n0.159459 0.250000 0.784408 Cu\n0.238224 0.750000 0.430314 S\n0.807910 0.250000 0.569687 S\n0.629046 0.001070 0.217915 S\n0.411132 -0.001070 0.782085 S\n0.001898 0.250000 0.991350 S\n0.010548 0.750000 0.008650 S\n0.411132 0.501070 0.782085 S\n0.629046 0.498930 0.217915 S\n",
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{
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"structure_string": "Na4 Nb4 O8 F4\n1.0\n5.519374 0.000000 0.000000\n-0.000000 5.649429 0.000000\n0.000000 0.000000 8.204860\nNa Nb O F\n4 4 8 4\ndirect\n0.964140 0.024294 0.250000 Na\n0.535859 0.524294 0.250000 Na\n0.464140 0.475706 0.750000 Na\n0.035859 0.975706 0.750000 Na\n0.500000 -0.000000 0.500000 Nb\n0.500000 -0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.771416 0.769996 0.045439 O\n0.771416 0.769996 0.454561 O\n0.271416 0.730005 0.954561 O\n0.728583 0.269996 0.454561 O\n0.228583 0.230005 0.545439 O\n0.271416 0.730005 0.545439 O\n0.728583 0.269996 0.045439 O\n0.228583 0.230005 0.954561 O\n0.878644 0.521931 0.750000 F\n0.378644 0.978069 0.250000 F\n0.621355 0.021931 0.750000 F\n0.121355 0.478069 0.250000 F\n",
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{
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"formula_reduced": "NaNb6O15F",
"formula_anonymous": "ABC6D15",
"energy_above_hull": 3.6622068775,
"spacegroup": 38
}
]
}